--- title: "TET-MAG-20261019-yb728_Zr_B4-7b0e430b68d4" description: "Orb-relaxed Zr22 Fe120 B4 boride candidate. CIF SHA256 7b0e430b68d45c924a716fca958218cbfc1ff99d58bc3eb12a483de9e162dcbd. Unconstrained variable-cell ML relaxation; no DFT. Ouro same-formula novelty, hull stability and magnetic performance remain under review; cross-composition framework novelty is s" url: "https://ouro.foundation/files/ghost/tet-mag-20261019-yb728-zr-b4-7b0e430b68d4" id: "939b488d-72ef-4141-858a-8d2890dc20bb" type: "file" --- # TET-MAG-20261019-yb728_Zr_B4-7b0e430b68d4 File by @will in #tetragonal-prototype-screening (ghost) · .cif · 16.5 KB · Zr11Fe60B2 - Asset id: `939b488d-72ef-4141-858a-8d2890dc20bb` - Page: https://ouro.foundation/files/ghost/tet-mag-20261019-yb728-zr-b4-7b0e430b68d4 Orb-relaxed Zr22 Fe120 B4 boride candidate. CIF SHA256 7b0e430b68d45c924a716fca958218cbfc1ff99d58bc3eb12a483de9e162dcbd. Unconstrained variable-cell ML relaxation; no DFT. Ouro same-formula novelty, hull stability and magnetic performance remain under review; cross-composition framework novelty is separate. Newly authored ordered B vacancies of the published computational Y11Mn60B6 donor, arXiv2608.17200v1 and dataset DOI10.5281/zenodo.22084774, CC-BY-4.0. Cubic metal-scaffold ancestry remains explicit. The Fe-rich boride is hypothetical; native energies and magnetic properties are not transferred. Occupied-framework novelty remains unresolved. Published computational Y11Mn60B6 donor from Xia et al., arXiv2608.17200v1 and CC-BY-4.0 dataset DOI10.5281/zenodo.22084774, member data/meta/69_Y11(Mn10B)6.cif. The native 154-site Im-3m conventional cell is cubic. Preserve all142 metal positions and retain either the4 axial or8 equatorial members of its12-site B orbit relative to z. This changes occupied support through ordered B vacancies and breaks cubic symmetry without projecting metal coordinates or straining the metric. Mn becomes Fe, Y becomes Nd/Sm/Zr, and one matched Nd variant replaces the4 axial Mn4 sites by Co. These are authored hypotheses, not published or experimentally demonstrated borides. The metal parent is inherited, while occupied-framework novelty remains unassessed. Native source energy87meV/atom and native magnetic claims do not transfer. ## Structure - Formula: Zr11Fe60B2 - Space group: I4/mmm (#139) - Lattice: a 12.4962, b 12.4967, c 12.0834 Å; α 90, β 90, γ 90° - Atoms in the cell: 146 - Volume: 1886.949 ų - Density: 7.701 g/cm³ ## Contents ```cif # { # "campaign": "magnetic_frontier_20261019", # "id": "yb728_Zr_B4", # "parent_cif_sha256": "20f1b7a47a14049db9810bc46839896a18b9960b9a1ccb398679a1841ed1a9b0", # "GPAC_program_sha256": "c690777b45dc7943daa7b10df0c93f6d8e1f347b987df94639974b923e116457", # "published_provenance": { # "source_kind": "new_generated_GPAC_structure", # "source": { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/Y11Mn60B6_vacancies_v728/geometry/yb728_Zr_B4/input.cif", # "sha256": "95b3c6c4bf942ab3758563ef35570ac2b4f044a76fbb65bb3e8033c66979b94e" # }, # "sources": [ # { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/Y11Mn60B6_vacancies_v728/source_exact_review.json", # "sha256": "05f000ed540d89ea2927d56c7af7b8814a649ca6180f132da5bac9f7e633a758" # }, # { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/Y11Mn60B6_vacancies_v728/authoring_contract.json", # "sha256": "76cce34ff209b067674790ce32ca1064f76e439168db87d8765f7e7e37c731fd" # } # ], # "source_url": "https://zenodo.org/records/22084774", # "publication_url": "https://arxiv.org/abs/2608.17200", # "license": "CC-BY-4.0", # "attribution": "Published computational Y11Mn60B6 donor from Xia et al., arXiv2608.17200v1 and CC-BY-4.0 dataset DOI10.5281/zenodo.22084774, member data/meta/69_Y11(Mn10B)6.cif. The native 154-site Im-3m conventional cell is cubic. Preserve all142 metal positions and retain either the4 axial or8 equatorial members of its12-site B orbit relative to z. This changes occupied support through ordered B vacancies and breaks cubic symmetry without projecting metal coordinates or straining the metric. Mn becomes Fe, Y becomes Nd/Sm/Zr, and one matched Nd variant replaces the4 axial Mn4 sites by Co. These are authored hypotheses, not published or experimentally demonstrated borides. The metal parent is inherited, while occupied-framework novelty remains unassessed. Native source energy87meV/atom and native magnetic claims do not transfer.", # "ancestry": "Published computational Y11Mn60B6 donor from Xia et al., arXiv2608.17200v1 and CC-BY-4.0 dataset DOI10.5281/zenodo.22084774, member data/meta/69_Y11(Mn10B)6.cif. The native 154-site Im-3m conventional cell is cubic. Preserve all142 metal positions and retain either the4 axial or8 equatorial members of its12-site B orbit relative to z. This changes occupied support through ordered B vacancies and breaks cubic symmetry without projecting metal coordinates or straining the metric. Mn becomes Fe, Y becomes Nd/Sm/Zr, and one matched Nd variant replaces the4 axial Mn4 sites by Co. These are authored hypotheses, not published or experimentally demonstrated borides. The metal parent is inherited, while occupied-framework novelty remains unassessed. Native source energy87meV/atom and native magnetic claims do not transfer.", # "source_properties_transferred": false, # "experimental_validation": false # }, # "protocol_sha256": "0a659b9f4a75dc386e77bf23f39916fae7ea8f745a4a7bb22712f7b05fd9a78d", # "relaxation": "unconstrained Orb" # } data_image0 _chemical_formula_structural B4Fe120Zr22 _chemical_formula_sum "B4 Fe120 Zr22" _cell_length_a 12.496183388614913 _cell_length_b 12.496682751256824 _cell_length_c 12.083371208100434 _cell_angle_alpha 90.00244304258348 _cell_angle_beta 89.99676285211197 _cell_angle_gamma 90.00318827434417 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B1 1.0 5.982061172545076e-05 1.6693100332889442e-06 0.29209532187510007 1.0000 B B2 1.0 3.756130029126251e-05 0.9999732479546907 0.7079247196163279 1.0000 B B3 1.0 0.500021894959175 0.4999750432454974 0.20792409596866815 1.0000 B B4 1.0 0.5000701117826067 0.4999803963249478 0.7920966630636436 1.0000 Fe Fe1 1.0 0.00010751310032405746 0.9999329713359908 0.12417440756211737 1.0000 Fe Fe2 1.0 8.738333923892473e-05 0.9999137414616674 0.8758483497664562 1.0000 Fe Fe3 1.0 0.00013962780006818566 0.1581707674881293 0.999921011355408 1.0000 Fe Fe4 1.0 5.703507996704778e-05 0.15599613975155668 0.30433947897213554 1.0000 Fe Fe5 1.0 5.4040634518147406e-05 0.1559532648218944 0.6954377044126441 1.0000 Fe Fe6 1.0 5.6839378421972126e-05 0.24675962946664057 0.4998613993823385 1.0000 Fe Fe7 1.0 5.180527826516137e-05 0.3132815501538538 0.13728749578383598 1.0000 Fe Fe8 1.0 9.433839032080957e-05 0.31327129444991625 0.862495473898572 1.0000 Fe Fe9 1.0 5.5806885842750174e-05 0.49998907063615555 0.2498777909193803 1.0000 Fe Fe10 1.0 5.0932133649762094e-05 0.4999489586234144 0.7498711826046758 1.0000 Fe Fe11 1.0 6.556480704987078e-05 0.6866933055519545 0.13742110129314264 1.0000 Fe Fe12 1.0 0.00010305810787172955 0.6866918560185216 0.8624135329672485 1.0000 Fe Fe13 1.0 3.569585347094302e-05 0.7531528036176772 0.4998433650861545 1.0000 Fe Fe14 1.0 5.152923688575804e-05 0.843905450410617 0.3043298436381189 1.0000 Fe Fe15 1.0 6.156880130320804e-05 0.8439267068873478 0.6954179825336488 1.0000 Fe Fe16 1.0 0.00013081482947331036 0.8417475151360306 0.9999925811633125 1.0000 Fe Fe17 1.0 0.0927469252067949 0.33059203107754165 0.32796381177373823 1.0000 Fe Fe18 1.0 0.09276647996686099 0.3305282856710117 0.67184017938402 1.0000 Fe Fe19 1.0 0.09273950052272482 0.6693540910900856 0.3279705217218362 1.0000 Fe Fe20 1.0 0.09271861798116753 0.6693438699907591 0.6718094285810978 1.0000 Fe Fe21 1.0 0.1583475335618988 0.9999013780646789 0.9999834003528165 1.0000 Fe Fe22 1.0 0.15614732580706445 0.999976439809742 0.3042868772173693 1.0000 Fe Fe23 1.0 0.15609621443885022 0.9999855446099061 0.6954619459700481 1.0000 Fe Fe24 1.0 0.15380617831356602 0.31535405057870336 0.9998688856877957 1.0000 Fe Fe25 1.0 0.15377500862987536 0.684508002242383 0.9998708441556138 1.0000 Fe Fe26 1.0 0.1685744691018298 0.16844647811794974 0.4028368461190231 1.0000 Fe Fe27 1.0 0.16852198347298616 0.16843135593797817 0.5969139288226691 1.0000 Fe Fe28 1.0 0.16944781750786161 0.4072675384440035 0.1718456401384464 1.0000 Fe Fe29 1.0 0.16947421527132497 0.4072535688450413 0.8279223778908108 1.0000 Fe Fe30 1.0 0.16945726557338442 0.59262689653164 0.17184774885569432 1.0000 Fe Fe31 1.0 0.16948806774624814 0.5926520656638088 0.8279275635502802 1.0000 Fe Fe32 1.0 0.16852585702690903 0.8314976638821884 0.4028619018187947 1.0000 Fe Fe33 1.0 0.16850324428047864 0.8314822285110822 0.5969162024805712 1.0000 Fe Fe34 1.0 0.18466946279230467 0.3462171009855426 0.4998862437976987 1.0000 Fe Fe35 1.0 0.1868170905610882 0.499991607726674 0.36249127337116704 1.0000 Fe Fe36 1.0 0.18678179128541836 0.4999631808954552 0.6372762923527424 1.0000 Fe Fe37 1.0 0.18463741220279234 0.6536649092302722 0.4998888581177459 1.0000 Fe Fe38 1.0 0.24689139531691925 0.999951086828245 0.4998823040415302 1.0000 Fe Fe39 1.0 0.25325344030366836 0.49995572303764607 0.9998651827708771 1.0000 Fe Fe40 1.0 0.31334150481392914 0.9999648442977538 0.13735096522534976 1.0000 Fe Fe41 1.0 0.31334168736374207 0.9999808286947528 0.8624372524334226 1.0000 Fe Fe42 1.0 0.3154764211844283 0.1536908879756619 0.9999167651261057 1.0000 Fe Fe43 1.0 0.3155535666517958 0.846202794963218 0.9999144555817777 1.0000 Fe Fe44 1.0 0.3306565674930127 0.09269647052069956 0.32797399062057014 1.0000 Fe Fe45 1.0 0.3306191946950572 0.09268034382377963 0.6718410085941416 1.0000 Fe Fe46 1.0 0.33157235775275956 0.33154101212291026 0.09694432129379194 1.0000 Fe Fe47 1.0 0.3315707701555747 0.33148329399485515 0.9028437706633915 1.0000 Fe Fe48 1.0 0.3315445208204338 0.6684068107633819 0.09692338565972307 1.0000 Fe Fe49 1.0 0.33154527989935395 0.668450464436244 0.9028261363932747 1.0000 Fe Fe50 1.0 0.3306610817416198 0.9072375257551704 0.3279584277195635 1.0000 Fe Fe51 1.0 0.3306174191233794 0.9072773354440141 0.6718240771095868 1.0000 Fe Fe52 1.0 0.34635689781029233 0.18455383117140806 0.4999032782503065 1.0000 Fe Fe53 1.0 0.34402064600945625 0.5000033422648948 0.19548627340022168 1.0000 Fe Fe54 1.0 0.3440202011832767 0.49997647749082863 0.804309411496449 1.0000 Fe Fe55 1.0 0.3463311321474965 0.8153842707661928 0.49989573231272905 1.0000 Fe Fe56 1.0 0.34197209236299875 0.49992609693379947 0.4999534031115264 1.0000 Fe Fe57 1.0 0.4073387622357775 0.1693879380437105 0.1718396377247646 1.0000 Fe Fe58 1.0 0.4072931287281636 0.16937794614121268 0.8279701389835201 1.0000 Fe Fe59 1.0 0.40736546809348856 0.8305176031228142 0.17185376401131577 1.0000 Fe Fe60 1.0 0.40731189869406437 0.8305552150052751 0.8279325792413417 1.0000 Fe Fe61 1.0 0.5000535947677309 0.9999534237698318 0.2498722270919705 1.0000 Fe Fe62 1.0 0.5000535416695332 0.9999895050206921 0.7498841126460075 1.0000 Fe Fe63 1.0 0.5001039328742679 0.1866913919652058 0.36241084122830636 1.0000 Fe Fe64 1.0 0.500068395838675 0.18669256236981768 0.6374307420722871 1.0000 Fe Fe65 1.0 0.5000369403146405 0.25315389950314143 0.999846764527736 1.0000 Fe Fe66 1.0 0.5000576664779901 0.34393105471200536 0.19541672603745894 1.0000 Fe Fe67 1.0 0.5000517975767372 0.343927216438654 0.8043366970068901 1.0000 Fe Fe68 1.0 0.5001313304541116 0.34174577641662895 0.5000001144347875 1.0000 Fe Fe69 1.0 0.5000862291185965 0.4999100191190727 0.3758472493784499 1.0000 Fe Fe70 1.0 0.500111234716207 0.4999347522370774 0.6241757235852615 1.0000 Fe Fe71 1.0 0.5001359587086822 0.658169943626875 0.4999092873663765 1.0000 Fe Fe72 1.0 0.500051607130328 0.6559590600194947 0.19544253770950223 1.0000 Fe Fe73 1.0 0.5000595122892412 0.6560139483610399 0.8043421515740484 1.0000 Fe Fe74 1.0 0.500057524381442 0.7467594238459749 0.9998593546159954 1.0000 Fe Fe75 1.0 0.500093943651503 0.813277356556552 0.36249193400119045 1.0000 Fe Fe76 1.0 0.5000495753549759 0.8132785068048054 0.6372791956394942 1.0000 Fe Fe77 1.0 0.5927251995782462 0.16935387527584828 0.1718108898843066 1.0000 Fe Fe78 1.0 0.59274634280146 0.16935501428579314 0.8279737297504992 1.0000 Fe Fe79 1.0 0.592769163293209 0.8305319625867333 0.1718425673644033 1.0000 Fe Fe80 1.0 0.592743337834148 0.8305922992693026 0.8279580578982235 1.0000 Fe Fe81 1.0 0.6583488785746869 0.4999049898790866 0.49998513286874746 1.0000 Fe Fe82 1.0 0.6537730281699059 0.184509187060684 0.4998785860542561 1.0000 Fe Fe83 1.0 0.6560985597273612 0.4999866365545169 0.19546857923293964 1.0000 Fe Fe84 1.0 0.6561445031527446 0.49997797862852494 0.8042850810784395 1.0000 Fe Fe85 1.0 0.6538048160449632 0.8153588855332478 0.4998668217447702 1.0000 Fe Fe86 1.0 0.6694890996284407 0.09265927654543567 0.3279303673845174 1.0000 Fe Fe87 1.0 0.6694594682510053 0.0926250867887255 0.6718561067320447 1.0000 Fe Fe88 1.0 0.6685039094393862 0.33149123389031854 0.09691563218502372 1.0000 Fe Fe89 1.0 0.6685315473782293 0.3315001159083032 0.9028634483940063 1.0000 Fe Fe90 1.0 0.6685181939616088 0.6684299082057434 0.09691581455635884 1.0000 Fe Fe91 1.0 0.668574972033884 0.6684513023196902 0.902835475450568 1.0000 Fe Fe92 1.0 0.6694738144808061 0.9072594537952277 0.3279223596742992 1.0000 Fe Fe93 1.0 0.6694467037163698 0.9072690461552855 0.6718410984877933 1.0000 Fe Fe94 1.0 0.6867827638179284 0.999969162786351 0.1372727315706857 1.0000 Fe Fe95 1.0 0.686814445925791 0.9999919176789925 0.8624954288901766 1.0000 Fe Fe96 1.0 0.6846403233096173 0.1536727365112876 0.9998873560047356 1.0000 Fe Fe97 1.0 0.6846668539305666 0.846218746225012 0.9998841920020394 1.0000 Fe Fe98 1.0 0.7532573327536609 0.999957970483282 0.4998670401838444 1.0000 Fe Fe99 1.0 0.7468876981578659 0.49995459169597484 0.9998852689185138 1.0000 Fe Fe100 1.0 0.8155531225992502 0.3462004940474365 0.4999147277202423 1.0000 Fe Fe101 1.0 0.8133408202736523 0.4999804054382886 0.3624378567096365 1.0000 Fe Fe102 1.0 0.8133419965115912 0.49996633779868266 0.6373472073472768 1.0000 Fe Fe103 1.0 0.8154800910185642 0.6536959360661855 0.49991184900269475 1.0000 Fe Fe104 1.0 0.8315448274903591 0.1684502047665794 0.4028320931408375 1.0000 Fe Fe105 1.0 0.8315422128890186 0.16840754239042754 0.5969280386625232 1.0000 Fe Fe106 1.0 0.830615379078482 0.4072822125664037 0.17182662779443336 1.0000 Fe Fe107 1.0 0.8306656006619639 0.40724198337603734 0.8279617720835333 1.0000 Fe Fe108 1.0 0.8306133382570265 0.5926805553873641 0.17183698634269418 1.0000 Fe Fe109 1.0 0.8306596244242761 0.5926999274135187 0.8279739835176161 1.0000 Fe Fe110 1.0 0.8315724498786619 0.8314866502869874 0.402839810663237 1.0000 Fe Fe111 1.0 0.8315710172600604 0.831542142998885 0.596944409844845 1.0000 Fe Fe112 1.0 0.8440218506414228 0.9999818638338434 0.30430184657824866 1.0000 Fe Fe113 1.0 0.8440224404761708 2.480325935270213e-06 0.6954833523237385 1.0000 Fe Fe114 1.0 0.8463359179641894 0.3153838832776472 0.9999006705500976 1.0000 Fe Fe115 1.0 0.8463563849171906 0.6845567441760626 0.9999001010209215 1.0000 Fe Fe116 1.0 0.8419692498293838 0.999928508674001 0.9999553032411379 1.0000 Fe Fe117 1.0 0.9073094251948182 0.33055537420158115 0.32793382075100685 1.0000 Fe Fe118 1.0 0.9073633751072812 0.3305184472574668 0.6718584730314322 1.0000 Fe Fe119 1.0 0.907296163638191 0.6693808100036007 0.32795971394539775 1.0000 Fe Fe120 1.0 0.9073344236180751 0.6693888765246679 0.6718397864511886 1.0000 Zr Zr1 1.0 2.7391976535100507e-05 0.99990194364606 0.49996645074693963 1.0000 Zr Zr2 1.0 2.62619354473925e-05 0.5000347541732405 0.9998559974294525 1.0000 Zr Zr3 1.0 0.00010417806665400618 0.4999649926293026 0.49986453790802365 1.0000 Zr Zr4 1.0 0.17204733724703355 0.17194087634355826 0.1664683692943316 1.0000 Zr Zr5 1.0 0.17199854753813262 0.17187477259785405 0.8333356126286476 1.0000 Zr Zr6 1.0 0.17207004046813795 0.8279795712472366 0.16650357282073738 1.0000 Zr Zr7 1.0 0.17201989315094918 0.8280578999930797 0.833312132881001 1.0000 Zr Zr8 1.0 0.32819786420130315 0.3281190004585958 0.33335879696232884 1.0000 Zr Zr9 1.0 0.3281440787878412 0.3280571419911573 0.6664206368340982 1.0000 Zr Zr10 1.0 0.3281790023990364 0.6719023899992651 0.33338016528654846 1.0000 Zr Zr11 1.0 0.32811421360535004 0.6719285935995755 0.6664267276122233 1.0000 Zr Zr12 1.0 0.5001052835812767 0.9999725451138864 0.9998703574908616 1.0000 Zr Zr13 1.0 0.5000317961590465 3.380461086118375e-05 0.499857642553826 1.0000 Zr Zr14 1.0 0.5000280424189151 0.49990142731613224 0.9999672053863715 1.0000 Zr Zr15 1.0 0.6720148046292234 0.328061083298182 0.3333159976785298 1.0000 Zr Zr16 1.0 0.6720697464026922 0.3279821597368747 0.6665093420210444 1.0000 Zr Zr17 1.0 0.6719974426509844 0.6718802932593495 0.3333348556758541 1.0000 Zr Zr18 1.0 0.6720482727265844 0.6719449804189641 0.6664642395307478 1.0000 Zr Zr19 1.0 0.8281148910400923 0.17193291593331292 0.166430912227136 1.0000 Zr Zr20 1.0 0.8281855636662658 0.17189980750839304 0.8333836876456934 1.0000 Zr Zr21 1.0 0.8281419733642422 0.8280566604501649 0.16641818829887786 1.0000 Zr Zr22 1.0 0.8281962896430165 0.8281218570688298 0.8333577279630593 1.0000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/01a19288-153b-71be-8c35-27125c77c632.cif?v=1793459755102 - Over Ouro MCP: `download_asset(id="939b488d-72ef-4141-858a-8d2890dc20bb")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="939b488d-72ef-4141-858a-8d2890dc20bb")`, then pass it as `input_assets={"file": "939b488d-72ef-4141-858a-8d2890dc20bb"}`. - From Python: `ouro.files.retrieve("939b488d-72ef-4141-858a-8d2890dc20bb")`