--- title: "TET-MAG-20261019-cf521_cube_MoNb-e5c11c7b9cf3" description: "Orb-relaxed Nb4 Fe84 B26 Mo4 boride candidate. CIF SHA256 e5c11c7b9cf3c1b118d942fa7bb4036f38482b29bda63b443cbe63bf4d85ae6d. Unconstrained variable-cell ML relaxation; no DFT. Ouro same-formula novelty, hull stability and magnetic performance remain under review; cross-composition framework novelty i" url: "https://ouro.foundation/files/ghost/tet-mag-20261019-cf521-cube-monb-e5c11c7b9cf3" id: "30d33f5f-03aa-473b-8e0a-ced9c2bbc712" type: "file" --- # TET-MAG-20261019-cf521_cube_MoNb-e5c11c7b9cf3 File by @will in #tetragonal-prototype-screening (ghost) · .cif · 12.2 KB · Nb2Fe42B13Mo2 - Asset id: `30d33f5f-03aa-473b-8e0a-ced9c2bbc712` - Page: https://ouro.foundation/files/ghost/tet-mag-20261019-cf521-cube-monb-e5c11c7b9cf3 Orb-relaxed Nb4 Fe84 B26 Mo4 boride candidate. CIF SHA256 e5c11c7b9cf3c1b118d942fa7bb4036f38482b29bda63b443cbe63bf4d85ae6d. 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. Derived from published source: https://doi.org/10.1063/1.2714250. Known scaffold reference ; authored-parent input SHA256 . Terms: See CIF attribution. Published parent framework; the authored mutation is not an experimentally established material. ## Structure - Formula: Nb2Fe42B13Mo2 - Space group: P4mm (#99) - Lattice: a 10.6338, b 10.6338, c 10.6343 Å; α 90, β 90, γ 90° - Atoms in the cell: 118 - Volume: 1202.508 ų - Density: 7.909 g/cm³ ## Contents ```cif # { # "campaign": "magnetic_frontier_20261019", # "id": "cf521_cube_MoNb", # "parent_cif_sha256": "d20226cce4fd553a094b65f26aaa8d3469726045e58236fbe697c3e590e5d1ae", # "GPAC_program_sha256": "212565c321121e8103e1bb340f4c2e5f56b1bb444b1a0adb9ba6c428e4f3663f", # "published_provenance": { # "source_kind": "CHEMISTRY_FOLLOWUP_TO_EXISTING_GPAC_CAGE_SUPPORT", # "source": { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/cube_alloys_v450/source_cifs/ca450_Ti4.cif", # "sha256": "d20226cce4fd553a094b65f26aaa8d3469726045e58236fbe697c3e590e5d1ae" # }, # "publication_url": "https://doi.org/10.1063/1.2714250", # "ancestry": "Composition-only exploitation on two existing Cr23C6-derived supports: the118-site empty4b-cube B-pair support and the117-site occupied4a-metal-to-axial-B2 support. Retain every source position and the10.65A source metric. These are not new authored frameworks; global occupied-framework novelty and magnetic hardness remain separately unresolved. No parent properties transfer.", # "experimental_validation": false, # "source_properties_transferred": false # }, # "protocol_sha256": "0a659b9f4a75dc386e77bf23f39916fae7ea8f745a4a7bb22712f7b05fd9a78d", # "relaxation": "unconstrained Orb" # } data_image0 _chemical_formula_structural B26Fe84Nb4Mo4 _chemical_formula_sum "B26 Fe84 Nb4 Mo4" _cell_length_a 10.633820440874803 _cell_length_b 10.633802157116596 _cell_length_c 10.634330415415501 _cell_angle_alpha 89.99806937062533 _cell_angle_beta 90.00110271376545 _cell_angle_gamma 90.00014708397815 _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 0.9999301175511138 0.9999899003005308 0.27541917345456285 1.0000 B B2 1.0 0.9998544712642142 0.9999228925534623 0.4896786074505076 1.0000 B B3 1.0 0.9999351810777019 0.9999826102717859 0.7335371261045557 1.0000 B B4 1.0 0.9999242824008732 0.23003613876236914 0.49872115951648355 1.0000 B B5 1.0 0.999928171267338 0.2751563931561619 0.0018939758341419487 1.0000 B B6 1.0 0.9999303240079837 0.4999762365192126 0.22364091932813884 1.0000 B B7 1.0 0.9999471887378941 0.5000236348485445 0.7745783529470717 1.0000 B B8 1.0 0.9999584736689295 0.724722193806433 0.001895844802816882 1.0000 B B9 1.0 0.9999341227244679 0.7700623105069273 0.4986655340790611 1.0000 B B10 1.0 0.230011269622727 0.9999976070473201 0.49873262083318154 1.0000 B B11 1.0 0.22478111576024512 0.4999971745040983 0.0019015707957425452 1.0000 B B12 1.0 0.275121431264057 4.426543151787495e-06 0.0019189462928201142 1.0000 B B13 1.0 0.2699979810927507 0.49995851446712475 0.49870466182348244 1.0000 B B14 1.0 0.499931269596498 0.9999665309718779 0.2236346522784635 1.0000 B B15 1.0 0.4999159870404676 1.7847449518937786e-05 0.7746709963925452 1.0000 B B16 1.0 0.4999375170043496 0.22476020530891616 0.0019089726699112993 1.0000 B B17 1.0 0.49993377418551055 0.270025478428851 0.49867815128090254 1.0000 B B18 1.0 0.4999225601032291 0.49999328167983736 0.2754314939286017 1.0000 B B19 1.0 0.49987275414773136 0.49988688263247455 0.48970489305466736 1.0000 B B20 1.0 0.49996467869206396 0.4999952321844397 0.7335368565576503 1.0000 B B21 1.0 0.4999448563514428 0.7300630445012074 0.4987304623323098 1.0000 B B22 1.0 0.49995922096558154 0.775151403655342 0.0019290421908501713 1.0000 B B23 1.0 0.7248133792147559 0.9999934974148819 0.001896227049907369 1.0000 B B24 1.0 0.7299877491570158 0.4999978304701443 0.49874058328460114 1.0000 B B25 1.0 0.7699519903544587 0.9999708878859154 0.4986923698008081 1.0000 B B26 1.0 0.7751434555880352 0.49997931846672633 0.0019266255510736784 1.0000 Fe Fe1 1.0 0.9999875071547608 3.262041509633273e-05 0.9988260203737089 1.0000 Fe Fe2 1.0 0.9999278772156731 0.17080513086462001 0.1718669729104706 1.0000 Fe Fe3 1.0 0.999976929670561 0.17214054528045586 0.8299280900374574 1.0000 Fe Fe4 1.0 0.9999229459245415 0.329449867318075 0.32804366991844475 1.0000 Fe Fe5 1.0 0.9999525604599876 0.32909547234599074 0.6709187203339627 1.0000 Fe Fe6 1.0 0.9999051955857238 0.49991784255774674 0.5003180269250873 1.0000 Fe Fe7 1.0 0.9999710825594945 0.6704828391363107 0.32811064368151055 1.0000 Fe Fe8 1.0 0.9999728477421841 0.6708651283648618 0.6709218007140553 1.0000 Fe Fe9 1.0 0.9999488507736356 0.829135457476009 0.17183903220658625 1.0000 Fe Fe10 1.0 0.999965834202813 0.827809637050721 0.8299171280691536 1.0000 Fe Fe11 1.0 0.1194622135779237 0.11946353858746052 0.3811965624589544 1.0000 Fe Fe12 1.0 0.11539875422051338 0.11542884225397791 0.6158869702370147 1.0000 Fe Fe13 1.0 0.11797585661610142 0.38192124459281934 0.11866799274964485 1.0000 Fe Fe14 1.0 0.11595135816036742 0.38396870400481453 0.8850435789906592 1.0000 Fe Fe15 1.0 0.11798376524642276 0.617999644683414 0.11866543180996453 1.0000 Fe Fe16 1.0 0.1160026467744776 0.6159847890908773 0.8849862498313292 1.0000 Fe Fe17 1.0 0.1194530452723139 0.8805054984383213 0.38118205647404635 1.0000 Fe Fe18 1.0 0.11539462678524148 0.8845221948200169 0.6158871701274775 1.0000 Fe Fe19 1.0 0.17066579084148464 0.9999527071456241 0.17186340726672727 1.0000 Fe Fe20 1.0 0.17213164517272758 0.9999787008269179 0.8299255471000783 1.0000 Fe Fe21 1.0 0.17090128739028168 0.1709533194467393 0.001775149236907219 1.0000 Fe Fe22 1.0 0.1712642859774143 0.32865333639730077 0.498771031023243 1.0000 Fe Fe23 1.0 0.17044069130798795 0.49990822240344523 0.3280815955906342 1.0000 Fe Fe24 1.0 0.17078746958671542 0.49996094883671094 0.6709244053605532 1.0000 Fe Fe25 1.0 0.17116706588435945 0.6712609792158957 0.49882993262788405 1.0000 Fe Fe26 1.0 0.1708628947573776 0.8290078732763175 0.0017295942690394351 1.0000 Fe Fe27 1.0 0.32944971038541976 0.9999267664066166 0.3280907652750201 1.0000 Fe Fe28 1.0 0.3291363555798255 0.9999723005414614 0.6709114944697624 1.0000 Fe Fe29 1.0 0.32868826655168504 0.17125765143372748 0.498828025094632 1.0000 Fe Fe30 1.0 0.3290760935835831 0.32907013228627113 0.0017752107607990233 1.0000 Fe Fe31 1.0 0.3291431331220501 0.4999441384236569 0.17181760112403197 1.0000 Fe Fe32 1.0 0.3278764025127182 0.49998155135933486 0.8300095571998602 1.0000 Fe Fe33 1.0 0.3289766579661981 0.6709463537732278 0.0017780572859753244 1.0000 Fe Fe34 1.0 0.32863945221913554 0.8287434256132904 0.49881966799521327 1.0000 Fe Fe35 1.0 0.3818731137066237 0.11801413443902688 0.11871686255849839 1.0000 Fe Fe36 1.0 0.38388397460990703 0.11600912935045292 0.8850509439757074 1.0000 Fe Fe37 1.0 0.38044240521673117 0.3804268022179833 0.3811306001931918 1.0000 Fe Fe38 1.0 0.38445362036236475 0.384480214343521 0.6159997274455082 1.0000 Fe Fe39 1.0 0.3804518952239838 0.6195198989997919 0.38118412268937124 1.0000 Fe Fe40 1.0 0.38444783734873667 0.6154603948124524 0.6159983645523229 1.0000 Fe Fe41 1.0 0.38187213023199273 0.8819008229987546 0.11873122247293762 1.0000 Fe Fe42 1.0 0.38392924738284323 0.8839412234391469 0.8850749023138641 1.0000 Fe Fe43 1.0 0.499893402681652 0.9999213179132 0.5002463507650542 1.0000 Fe Fe44 1.0 0.4999662881748112 0.1704663175866469 0.32807983482109543 1.0000 Fe Fe45 1.0 0.49995974846505675 0.17086012196900027 0.670941546384221 1.0000 Fe Fe46 1.0 0.49993135781277115 0.3291228199023581 0.17185319517341152 1.0000 Fe Fe47 1.0 0.49996979693522825 0.3278272523427078 0.8299355947152294 1.0000 Fe Fe48 1.0 0.5000283865241975 0.50001162672693 0.9989008265154413 1.0000 Fe Fe49 1.0 0.4999372528281951 0.6707714227966503 0.1718970799129127 1.0000 Fe Fe50 1.0 0.5000001055945296 0.6721430707313877 0.8299711423796617 1.0000 Fe Fe51 1.0 0.49993202658886043 0.8294233717211505 0.3280377750535118 1.0000 Fe Fe52 1.0 0.49995457614278743 0.829136481778536 0.6709657426050485 1.0000 Fe Fe53 1.0 0.6179842585353896 0.11797868527650694 0.11865562185707029 1.0000 Fe Fe54 1.0 0.6159889466785768 0.11599271363137141 0.8850300873720011 1.0000 Fe Fe55 1.0 0.6194556460521962 0.3804787244001407 0.3811881521714851 1.0000 Fe Fe56 1.0 0.6153994521709578 0.3844962921119989 0.6159081193012629 1.0000 Fe Fe57 1.0 0.6194459259710267 0.6194546431766254 0.3812097898952053 1.0000 Fe Fe58 1.0 0.6154112004061054 0.6154477304859489 0.6159139968983756 1.0000 Fe Fe59 1.0 0.6180029637508684 0.8818989400709923 0.1186798448974403 1.0000 Fe Fe60 1.0 0.6159411877319502 0.8839598870406532 0.8850704407201553 1.0000 Fe Fe61 1.0 0.6704525291716031 0.9998960560225462 0.32804424992149633 1.0000 Fe Fe62 1.0 0.6707162225772426 0.999964061898679 0.6709165389332381 1.0000 Fe Fe63 1.0 0.6711730949887731 0.17125077375337036 0.49881573060453166 1.0000 Fe Fe64 1.0 0.6708861668235736 0.32900651064030695 0.0017569005656561556 1.0000 Fe Fe65 1.0 0.6706933076296587 0.4999241319787381 0.1719083612815859 1.0000 Fe Fe66 1.0 0.6721455077523357 0.49997166417250516 0.8299585221351544 1.0000 Fe Fe67 1.0 0.6709070203306243 0.6709302953668428 0.0018130377766562298 1.0000 Fe Fe68 1.0 0.6712452167757991 0.8286432096818291 0.49877353778456224 1.0000 Fe Fe69 1.0 0.8291757644628874 0.9999365528365125 0.17179140067758508 1.0000 Fe Fe70 1.0 0.8278405264984248 0.9999652279277338 0.829971472285436 1.0000 Fe Fe71 1.0 0.828979711406257 0.1709449847704204 0.001757706678772731 1.0000 Fe Fe72 1.0 0.8286415658065113 0.3287200429306726 0.49883106112800746 1.0000 Fe Fe73 1.0 0.8294701251506152 0.49993011371174867 0.3281393347459949 1.0000 Fe Fe74 1.0 0.8291162436713251 0.4999632139510593 0.6709162415411296 1.0000 Fe Fe75 1.0 0.8286943140623265 0.6712613951725571 0.4988513166606197 1.0000 Fe Fe76 1.0 0.8290974869168719 0.8290377290559018 0.0017687034433892508 1.0000 Fe Fe77 1.0 0.880427101972474 0.11952942338872222 0.3811769643808888 1.0000 Fe Fe78 1.0 0.8844198589881046 0.11545499685673785 0.6159668958647156 1.0000 Fe Fe79 1.0 0.8818819252907533 0.3818911716463943 0.11872809290139592 1.0000 Fe Fe80 1.0 0.8839345090220093 0.38393799721830757 0.8850559440251718 1.0000 Fe Fe81 1.0 0.8818932602525046 0.6180097942859087 0.11872427369997744 1.0000 Fe Fe82 1.0 0.8839141642387549 0.6159665615953094 0.8850253413668694 1.0000 Fe Fe83 1.0 0.8804495031171893 0.8804401600228676 0.38111624859300425 1.0000 Fe Fe84 1.0 0.884421629321282 0.8844925621855778 0.6159880399583934 1.0000 Nb Nb1 1.0 0.2499666694728258 0.2500019370983871 0.7505782809408734 1.0000 Nb Nb2 1.0 0.2499494575710502 0.7500417828732946 0.750574013168325 1.0000 Nb Nb3 1.0 0.7499379488156491 0.25002425900871855 0.7505739724854535 1.0000 Nb Nb4 1.0 0.7499637680400516 0.7499921827396865 0.7506006014067176 1.0000 Mo Mo1 1.0 0.24993016646549798 0.24998386170146653 0.24877683228140163 1.0000 Mo Mo2 1.0 0.24998376288721647 0.7499786292434617 0.24875398855718067 1.0000 Mo Mo3 1.0 0.7499728198397804 0.2499689345672612 0.24873843064120654 1.0000 Mo Mo4 1.0 0.7499447759286151 0.749955002207228 0.24879951796605257 1.0000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/01a1889c-998f-7ddd-848d-77f9b6e9b6b5.cif?v=1793293328222 - Over Ouro MCP: `download_asset(id="30d33f5f-03aa-473b-8e0a-ced9c2bbc712")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="30d33f5f-03aa-473b-8e0a-ced9c2bbc712")`, then pass it as `input_assets={"file": "30d33f5f-03aa-473b-8e0a-ced9c2bbc712"}`. - From Python: `ouro.files.retrieve("30d33f5f-03aa-473b-8e0a-ced9c2bbc712")`