--- title: "TET-MAG-20261019-rv748_Nd_vac_Fe4_1-9ad7ba9dfa3a" description: "Orb-relaxed Nd8 Fe88 B8 boride candidate. CIF SHA256 9ad7ba9dfa3add2b8a9c38f05e6427a029ec843cb622c79a1d700aa6bc96e6eb. Unconstrained variable-cell ML relaxation; no DFT. Ouro same-formula novelty, hull stability and magnetic performance remain under review; cross-composition framework novelty is sep" url: "https://ouro.foundation/files/ghost/tet-mag-20261019-rv748-nd-vac-fe4-1-9ad7ba9dfa3a" id: "d9cec542-1875-425f-824b-0a146e72bf04" type: "file" --- # TET-MAG-20261019-rv748_Nd_vac_Fe4_1-9ad7ba9dfa3a File by @will in #tetragonal-prototype-screening (ghost) · .cif · 12.1 KB · NdFe11B - Asset id: `d9cec542-1875-425f-824b-0a146e72bf04` - Page: https://ouro.foundation/files/ghost/tet-mag-20261019-rv748-nd-vac-fe4-1-9ad7ba9dfa3a Orb-relaxed Nd8 Fe88 B8 boride candidate. CIF SHA256 9ad7ba9dfa3add2b8a9c38f05e6427a029ec843cb622c79a1d700aa6bc96e6eb. 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. GPAC-authored complete Fe4-orbit vacancy on an existing Nd/Sm directional B-pair-vacancy support. The computational Y2Fe23B3 archive is the attributed ancestor; this ordered vacancy candidate is hypothetical, not a published experimental phase. Known cubic ancestry remains explicit; occupied-framework novelty is unresolved and no source magnetic property is transferred. Ordered Fe4 vacancies on the existing tetragonal directional B-pair-vacancy derivative of the computational Y2Fe23B3 archive. The cubic parent metal ancestry remains explicit. Removing one complete four-site Fe orbit creates R8Fe88B8 occupied supports; three vacancy patterns and two rare-earth fillings are proposed. These are hypothetical descendants, not published experimental phases or newly established parent families. Source: https://doi.org/10.1103/PhysRevB.70.144107 ## Structure - Formula: NdFe11B - Space group: I-42d (#122) - Lattice: a 12.0907, b 12.0922, c 12.0909 Å; α 108.8, β 108.79, γ 110.83° - Atoms in the cell: 104 - Volume: 1360.384 ų - Density: 7.513 g/cm³ ## Contents ```cif # { # "campaign": "magnetic_frontier_20261019", # "id": "rv748_Nd_vac_Fe4_1", # "parent_cif_sha256": "3bb70b91e63576104841a0bf368720d6de402cb5fcc11172fd00310b38e4bf63", # "GPAC_program_sha256": "592157729f46217e832c9be7bd7703c2c6f90af27f1456e5f6a84e4a3658086e", # "published_provenance": { # "source_kind": "new_GPAC_Fe_orbit_vacancy_on_attributed_RE_cage", # "source": { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/RE_cage_vacancies_v748/gpac/rv748_Nd_vac_Fe4_1/input.cif", # "sha256": "de1a047adb87aec2817219150c5a5b16190813cf50f808f23faaccda61881250" # }, # "sources": [ # { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/RE_cage_vacancies_v748/research_basis.json", # "sha256": "ba9ea9886dd2be092fe0d5deab31ad897b09ada9ee9481172e59305d455b69b8" # }, # { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/RE_cage_vacancies_v748/authoring_contract.json", # "sha256": "b07891501ce9e8d944a67126caf898319793506243250b593f945b9082ca5f63" # } # ], # "publication_url": "https://doi.org/10.1103/PhysRevB.70.144107", # "source_rights": "Primary computational ancestry; no experimental identity or source-property transfer.", # "attribution": "Ordered Fe4 vacancies on the existing tetragonal directional B-pair-vacancy derivative of the computational Y2Fe23B3 archive. The cubic parent metal ancestry remains explicit. Removing one complete four-site Fe orbit creates R8Fe88B8 occupied supports; three vacancy patterns and two rare-earth fillings are proposed. These are hypothetical descendants, not published experimental phases or newly established parent families.", # "ancestry": "Ordered Fe4 vacancies on the existing tetragonal directional B-pair-vacancy derivative of the computational Y2Fe23B3 archive. The cubic parent metal ancestry remains explicit. Removing one complete four-site Fe orbit creates R8Fe88B8 occupied supports; three vacancy patterns and two rare-earth fillings are proposed. These are hypothetical descendants, not published experimental phases or newly established parent families.", # "source_properties_transferred": false, # "experimental_validation": false # }, # "protocol_sha256": "0a659b9f4a75dc386e77bf23f39916fae7ea8f745a4a7bb22712f7b05fd9a78d", # "relaxation": "unconstrained Orb" # } data_image0 _chemical_formula_structural B8Fe88Nd8 _chemical_formula_sum "B8 Fe88 Nd8" _cell_length_a 12.090726491678039 _cell_length_b 12.092237762985127 _cell_length_c 12.090880554200737 _cell_angle_alpha 108.79768658551805 _cell_angle_beta 108.78736287788978 _cell_angle_gamma 110.82780780635935 _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 0.2498455829853231 0.06513938296679803 0.8151123124619525 1.0000 B B2 1.0 0.24983259937158134 0.18894418202148364 0.9390247546987619 1.0000 B B3 1.0 0.5651933569660836 0.7500200549690909 0.31524988817700983 1.0000 B B4 1.0 0.6890020714505056 0.7499196853957277 0.43905727964337454 1.0000 B B5 1.0 0.7498943181768558 0.31082822619595923 0.5607870937897113 1.0000 B B6 1.0 0.7498797324089145 0.4347464875250856 0.6846921519352978 1.0000 B B7 1.0 0.8108422155058131 0.2500003766991313 0.060861248934424524 1.0000 B B8 1.0 0.9346671040417754 0.25004230997081667 0.18483177415351498 1.0000 Fe Fe1 1.0 0.9980546687058186 0.13262208983185036 0.4940491645957895 1.0000 Fe Fe2 1.0 0.00398114827947537 0.6384957785881786 0.5057649371132293 1.0000 Fe Fe3 1.0 0.010337661400599734 0.8124649955778739 0.06906189704249971 1.0000 Fe Fe4 1.0 0.050243550854052535 0.6427932221752848 0.7260170918190596 1.0000 Fe Fe5 1.0 0.058593507365308 0.9895579500328864 0.30211759638374897 1.0000 Fe Fe6 1.0 0.05762988776551567 0.005654146758864132 0.8106366826462387 1.0000 Fe Fe7 1.0 0.05814105901794961 0.692789628552133 0.32465024574251206 1.0000 Fe Fe8 1.0 0.08310070972643639 0.8569190454225429 0.9072868885880364 1.0000 Fe Fe9 1.0 0.09729595396520961 0.6764754027487963 0.9551079332497998 1.0000 Fe Fe10 1.0 0.12073578603796829 0.2604768873710394 0.9308653210554726 1.0000 Fe Fe11 1.0 0.13637998945662405 0.37600240201274265 0.30982970686077155 1.0000 Fe Fe12 1.0 0.1385318122331755 0.5040265143549653 0.005813793802149171 1.0000 Fe Fe13 1.0 0.14280226442696212 0.5503701909602284 0.22610090610375758 1.0000 Fe Fe14 1.0 0.16989038275576407 0.24996981479294558 0.4198687689620321 1.0000 Fe Fe15 1.0 0.17331251756575408 0.8634022389582174 0.7394040328517668 1.0000 Fe Fe16 1.0 0.17640956104827754 0.5973078576679621 0.45509877874863874 1.0000 Fe Fe17 1.0 0.18738754933577806 0.756421078047507 0.19771137508202424 1.0000 Fe Fe18 1.0 0.19269816293512565 0.5581892085026238 0.8246597882427181 1.0000 Fe Fe19 1.0 0.1960121871959742 0.18879488264393496 0.7512451611886818 1.0000 Fe Fe20 1.0 0.22113423255188722 0.14205224931532973 0.5446663689518162 1.0000 Fe Fe21 1.0 0.23327924388886473 0.36784557819328545 0.675118207127885 1.0000 Fe Fe22 1.0 0.24342013121396008 0.9412980700677234 0.4307377616909931 1.0000 Fe Fe23 1.0 0.2498685331067368 0.420854056300409 0.17076579214087936 1.0000 Fe Fe24 1.0 0.2499182101229226 0.8299618848129842 0.5798725003607257 1.0000 Fe Fe25 1.0 0.25633763384327224 0.6873150307028877 0.697690327088106 1.0000 Fe Fe26 1.0 0.26646284595345165 0.9415989825926139 0.13429410418764168 1.0000 Fe Fe27 1.0 0.2786810196590997 0.8234435171946229 0.920663932188783 1.0000 Fe Fe28 1.0 0.30368565203980924 0.05498607265909562 0.9925729398887096 1.0000 Fe Fe29 1.0 0.30712262530376905 0.1319720462571222 0.36542013776995236 1.0000 Fe Fe30 1.0 0.31244336753907753 0.5103486069974033 0.5690488139126403 1.0000 Fe Fe31 1.0 0.32343126954040535 0.7787238865239431 0.42075752462377214 1.0000 Fe Fe32 1.0 0.32644675600721734 0.06602918986251062 0.6899446809620756 1.0000 Fe Fe33 1.0 0.32993824486112416 0.7499084011051701 0.07982148643767466 1.0000 Fe Fe34 1.0 0.35696451374517907 0.5831522376853238 0.40733880557195334 1.0000 Fe Fe35 1.0 0.3613639459671186 0.36727708552004107 0.3653143029625247 1.0000 Fe Fe36 1.0 0.36344781835002876 0.6734039081956658 0.23949000556930264 1.0000 Fe Fe37 1.0 0.3789267559307937 0.30993813066495124 0.1396124463082554 1.0000 Fe Fe38 1.0 0.4025177644728095 0.3578271322874881 0.5789880725531875 1.0000 Fe Fe39 1.0 0.41651984686068383 0.32406466899269754 0.7736129279932853 1.0000 Fe Fe40 1.0 0.4415448731773868 0.7664112568978694 0.6342958355209081 1.0000 Fe Fe41 1.0 0.4420789153509243 0.2528659276591275 0.9478695858386537 1.0000 Fe Fe42 1.0 0.4412666111689573 0.7434396625417222 0.9307167628510041 1.0000 Fe Fe43 1.0 0.4494821770953829 0.17571521795059972 0.5924123070895616 1.0000 Fe Fe44 1.0 0.4894903548633039 0.5586643688890476 0.8020817536160054 1.0000 Fe Fe45 1.0 0.5018188462353163 0.9958840115170415 0.1343823492395046 1.0000 Fe Fe46 1.0 0.49586370540943653 0.0018491043132870223 0.6344357093736974 1.0000 Fe Fe47 1.0 0.5056468507546719 0.5577191294589127 0.3106255868462988 1.0000 Fe Fe48 1.0 0.5392082191461616 0.21960611229111532 0.14780448288898276 1.0000 Fe Fe49 1.0 0.5550337108656037 0.8037991587381977 0.4926822997402854 1.0000 Fe Fe50 1.0 0.5623595848425436 0.311104684010024 0.5072077371189935 1.0000 Fe Fe51 1.0 0.5659937667919561 0.8264337676124454 0.18997562057256304 1.0000 Fe Fe52 1.0 0.5717570148654499 0.39140277353814873 0.35186650946073444 1.0000 Fe Fe53 1.0 0.5789159653009535 0.24993188904571992 0.8289795898629222 1.0000 Fe Fe54 1.0 0.6084071467338548 0.46054748203809037 0.1802080282736699 1.0000 Fe Fe55 1.0 0.6237580702526687 0.4337747049379591 0.7603098870897256 1.0000 Fe Fe56 1.0 0.6321198456648244 0.8073242352863385 0.8654409835560478 1.0000 Fe Fe57 1.0 0.632527793564227 0.4980511776393624 0.9938473903958366 1.0000 Fe Fe58 1.0 0.642015555409477 0.7212271584967727 0.04463665148463996 1.0000 Fe Fe59 1.0 0.6701310359005652 0.23926830584775816 0.36012803281779604 1.0000 Fe Fe60 1.0 0.6757064200023836 0.9495410440679918 0.09245065841069551 1.0000 Fe Fe61 1.0 0.6887888232379575 0.6961523299978072 0.2512108233755726 1.0000 Fe Fe62 1.0 0.6898212973970617 0.32963380822537836 0.06900328839892356 1.0000 Fe Fe63 1.0 0.6949015871381837 0.24701586860725844 0.6891972524636127 1.0000 Fe Fe64 1.0 0.7196754875753042 0.03941800710720265 0.6479421386833816 1.0000 Fe Fe65 1.0 0.7392130059981952 0.17027998872150413 0.8601962567896552 1.0000 Fe Fe66 1.0 0.7528503985240781 0.9421794413567093 0.4479439569512015 1.0000 Fe Fe67 1.0 0.7498691480153715 0.07899940514820285 0.3289822374252361 1.0000 Fe Fe68 1.0 0.7499538248792984 0.6699882002635633 0.9199383219779752 1.0000 Fe Fe69 1.0 0.7468740270985467 0.19495141738685307 0.18917009140737634 1.0000 Fe Fe70 1.0 0.7605186280002487 0.620822911522972 0.4308304526381463 1.0000 Fe Fe71 1.0 0.7800650976974249 0.42810241822469686 0.31955903645056033 1.0000 Fe Fe72 1.0 0.8048751571883107 0.49420152338323403 0.5519372219358412 1.0000 Fe Fe73 1.0 0.8098612252685653 0.8790241322688388 0.6396894417428611 1.0000 Fe Fe74 1.0 0.8111244012334728 0.06246738937351977 0.007334639701437453 1.0000 Fe Fe75 1.0 0.8240687279689207 0.9166574953860451 0.273740779127662 1.0000 Fe Fe76 1.0 0.8297096382834491 0.18995266506950317 0.5690274014194346 1.0000 Fe Fe77 1.0 0.8578378221829733 0.9026346105254636 0.07902763533887215 1.0000 Fe Fe78 1.0 0.8672886378748069 0.8613606859460841 0.865402497718406 1.0000 Fe Fe79 1.0 0.8677757992829922 0.733417349215928 0.17500670306657723 1.0000 Fe Fe80 1.0 0.875901857996454 0.6364025157067347 0.8098211860724629 1.0000 Fe Fe81 1.0 0.8913653090662315 0.07176298016101812 0.8520127558052779 1.0000 Fe Fe82 1.0 0.9207675939310445 0.7498906706552281 0.6707179992391338 1.0000 Fe Fe83 1.0 0.9280703653031434 0.2801285572175819 0.8195538334620364 1.0000 Fe Fe84 1.0 0.9337342519865917 0.12380718378151843 0.2603064891607443 1.0000 Fe Fe85 1.0 0.9375115276296287 0.44488757398798595 0.7487044037165203 1.0000 Fe Fe86 1.0 0.944768870661904 0.4376224220248534 0.24868346132660338 1.0000 Fe Fe87 1.0 0.9603959787829666 0.10837458581019802 0.6802103054267378 1.0000 Fe Fe88 1.0 0.9942114548925792 0.3049932157246093 0.052018389310672895 1.0000 Nd Nd1 1.0 0.9944415369901468 0.3812837730726974 0.4971530214002285 1.0000 Nd Nd2 1.0 0.9971993725967446 0.8840323178526692 0.5026653185203581 1.0000 Nd Nd3 1.0 0.11586941340646294 0.1185708323659357 0.11314560619839288 1.0000 Nd Nd4 1.0 0.3840063774646703 0.497204096100357 0.0026445278758044435 1.0000 Nd Nd5 1.0 0.5054289244474182 0.002669990009971276 0.3867545195257728 1.0000 Nd Nd6 1.0 0.5026599640551199 0.005383999728486024 0.8867013516237982 1.0000 Nd Nd7 1.0 0.618573971598358 0.6158013838060901 0.6131189455912112 1.0000 Nd Nd8 1.0 0.8812756574290708 0.49449037351995795 0.9972045465242291 1.0000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/01a1acbc-e7ff-7e3c-93e9-3f96b4e9138d.cif?v=1793899425021 - Over Ouro MCP: `download_asset(id="d9cec542-1875-425f-824b-0a146e72bf04")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="d9cec542-1875-425f-824b-0a146e72bf04")`, then pass it as `input_assets={"file": "d9cec542-1875-425f-824b-0a146e72bf04"}`. - From Python: `ouro.files.retrieve("d9cec542-1875-425f-824b-0a146e72bf04")`