--- title: "TET-MAG-20261019-ra742_Nd_Co_Fe4_2-76256439fe5e" description: "Orb-relaxed Nd8 Fe88 Co4 B8 boride candidate. CIF SHA256 76256439fe5ecbec1fb4c4066fa632ab30bef5c8eae1200e8d03522fa8196893. Unconstrained variable-cell ML relaxation; no DFT. Ouro same-formula novelty, hull stability and magnetic performance remain under review; cross-composition framework novelty is" url: "https://ouro.foundation/files/ghost/tet-mag-20261019-ra742-nd-co-fe4-2-76256439fe5e" id: "16d62ffb-dd65-4acb-a090-513fa3453a70" type: "file" --- # TET-MAG-20261019-ra742_Nd_Co_Fe4_2-76256439fe5e File by @will in #tetragonal-prototype-screening (ghost) · .cif · 13.0 KB · Nd2Fe22CoB2 - Asset id: `16d62ffb-dd65-4acb-a090-513fa3453a70` - Page: https://ouro.foundation/files/ghost/tet-mag-20261019-ra742-nd-co-fe4-2-76256439fe5e Orb-relaxed Nd8 Fe88 Co4 B8 boride candidate. CIF SHA256 76256439fe5ecbec1fb4c4066fa632ab30bef5c8eae1200e8d03522fa8196893. 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 Co/Ti substitution on a previously generated Nd/Sm directional boron-pair-vacancy support. The computational Y2Fe23B3 archive is the attributed ancestor; the vacancy support and this alloy are not published experimental structures. This is a chemical-order hypothesis, not a claim of an additional framework family. Chemistry exploration of the existing authored Nd2Fe23B3-type directional B-pair-vacancy support. The source is a primary-author computational Y2Fe23B3 archive, not experimental Nd/Sm coordinates. The prior 108-site Nd8Fe92B8/Sm8Fe92B8 hypotheses retain the cubic parent metal scaffold while removing z-directed B pairs; these new R8Fe88X4B8 variants preserve that occupied support and replace one complete four-site Fe orbit by Co or Ti. One candidate framework family, eight fillings/orderings; no new-family credit or parent-property transfer. Source: https://doi.org/10.1103/PhysRevB.70.144107 ## Structure - Formula: Nd2Fe22CoB2 - Space group: I-42d (#122) - Lattice: a 12.1572, b 12.1576, c 12.1576 Å; α 109.44, β 109.44, γ 109.53° - Atoms in the cell: 108 - Volume: 1383.31 ų - Density: 7.671 g/cm³ ## Contents ```cif # { # "campaign": "magnetic_frontier_20261019", # "id": "ra742_Nd_Co_Fe4_2", # "parent_cif_sha256": "3bb70b91e63576104841a0bf368720d6de402cb5fcc11172fd00310b38e4bf63", # "GPAC_program_sha256": "41350141dba2e42fc6a96d305ba54a8ea85dc0b72a6431f2600915f4fb2d22f9", # "published_provenance": { # "source_kind": "new_GPAC_chemical_ordering_on_existing_authored_framework", # "source": { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/RE_cage_alloys_v742/gpac/ra742_Nd_Co_Fe4_2/input.cif", # "sha256": "44a7f31c99ec3b69fc7352fb6e33659f613b646f02a35a1a90508a5bc85a5f5f" # }, # "sources": [ # { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/RE_cage_alloys_v742/research_basis.json", # "sha256": "168f25af07a78e3379c12af9b4c2f4f6932368529c265242648caa73a76aabff" # }, # { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/RE_cage_pairs_v243/gpac/rc243_remove_z_B2_Nd/recipe.json", # "sha256": "f5f7908d644552d516faea00921fa7facfdeb0c8b2f316df36adc910110a4583" # }, # { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/RE_cage_pairs_v243/source_cifs/rc243_remove_z_B2_Nd.cif", # "sha256": "3bb70b91e63576104841a0bf368720d6de402cb5fcc11172fd00310b38e4bf63" # } # ], # "publication_url": "https://doi.org/10.1103/PhysRevB.70.144107", # "source_rights": "Source attribution retained; no new license or experimental identity asserted.", # "attribution": "Chemistry exploration of the existing authored Nd2Fe23B3-type directional B-pair-vacancy support. The source is a primary-author computational Y2Fe23B3 archive, not experimental Nd/Sm coordinates. The prior 108-site Nd8Fe92B8/Sm8Fe92B8 hypotheses retain the cubic parent metal scaffold while removing z-directed B pairs; these new R8Fe88X4B8 variants preserve that occupied support and replace one complete four-site Fe orbit by Co or Ti. One candidate framework family, eight fillings/orderings; no new-family credit or parent-property transfer.", # "ancestry": "Chemistry exploration of the existing authored Nd2Fe23B3-type directional B-pair-vacancy support. The source is a primary-author computational Y2Fe23B3 archive, not experimental Nd/Sm coordinates. The prior 108-site Nd8Fe92B8/Sm8Fe92B8 hypotheses retain the cubic parent metal scaffold while removing z-directed B pairs; these new R8Fe88X4B8 variants preserve that occupied support and replace one complete four-site Fe orbit by Co or Ti. One candidate framework family, eight fillings/orderings; no new-family credit or parent-property transfer.", # "source_properties_transferred": false, # "experimental_validation": false # }, # "protocol_sha256": "0a659b9f4a75dc386e77bf23f39916fae7ea8f745a4a7bb22712f7b05fd9a78d", # "relaxation": "unconstrained Orb" # } data_image0 _chemical_formula_structural B8Fe88Co4Nd8 _chemical_formula_sum "B8 Fe88 Co4 Nd8" _cell_length_a 12.157150869714437 _cell_length_b 12.15755802767304 _cell_length_c 12.157619536727868 _cell_angle_alpha 109.44313531800178 _cell_angle_beta 109.44166660508174 _cell_angle_gamma 109.52605408114748 _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 0.2501212754273569 0.06298105908634404 0.8129089040060289 1.0000 B B2 1.0 0.2501011445341369 0.18656860165467282 0.9365653643566281 1.0000 B B3 1.0 0.5630245338493615 0.7500789550712251 0.3129243358244721 1.0000 B B4 1.0 0.686590549746836 0.7500125700865297 0.436534635421327 1.0000 B B5 1.0 0.7500851274228889 0.3135140432547999 0.5634535965882704 1.0000 B B6 1.0 0.7501164907691193 0.43715745874993933 0.6871246059857226 1.0000 B B7 1.0 0.813564230464975 0.25011098183440567 0.0634317705538483 1.0000 B B8 1.0 0.9371711623038117 0.25012994641402453 0.18709479259959824 1.0000 Fe Fe1 1.0 0.002166760726254697 0.13962570280835343 0.5015019822877855 1.0000 Fe Fe2 1.0 0.0007299398453239824 0.6381190405742884 0.49846722329096677 1.0000 Fe Fe3 1.0 0.007981233700617022 0.812126950912386 0.06398168594595867 1.0000 Fe Fe4 1.0 0.048947406236934464 0.6429515622304346 0.7240774815018591 1.0000 Fe Fe5 1.0 0.05617902988817088 0.9922499883683957 0.3042054832656622 1.0000 Fe Fe6 1.0 0.0615113337615482 0.006078219625232492 0.8110428077485562 1.0000 Fe Fe7 1.0 0.06843604068612294 0.7012395481386502 0.3255329870695454 1.0000 Fe Fe8 1.0 0.08129394689923143 0.8571081773808065 0.9059441712468809 1.0000 Fe Fe9 1.0 0.08225003984852824 0.3322273119004586 0.7499932382938731 1.0000 Fe Fe10 1.0 0.0977445819833025 0.6756373001365753 0.9528143238599871 1.0000 Fe Fe11 1.0 0.12526893062515823 0.2639650467821573 0.9345894777750904 1.0000 Fe Fe12 1.0 0.1386018801084066 0.3773203387716934 0.3074721820029262 1.0000 Fe Fe13 1.0 0.13810945101022187 0.5005954206314654 0.9984511991468537 1.0000 Fe Fe14 1.0 0.1429402565270832 0.548998811598782 0.22411753988820965 1.0000 Fe Fe15 1.0 0.16892409950609638 0.25010011215174277 0.4188402044908438 1.0000 Fe Fe16 1.0 0.16892629094008568 0.8614749648413492 0.7385860272167145 1.0000 Fe Fe17 1.0 0.17565903189633175 0.597742919297111 0.4528165237945877 1.0000 Fe Fe18 1.0 0.18798623304156475 0.7519606863480817 0.19576184464749438 1.0000 Fe Fe19 1.0 0.20121033430999363 0.568423533729209 0.8255266315802823 1.0000 Fe Fe20 1.0 0.1963568189707301 0.1927202238378527 0.7520553078919805 1.0000 Fe Fe21 1.0 0.22277934370904456 0.14486120562241403 0.5471196848397726 1.0000 Fe Fe22 1.0 0.24287542264058776 0.37561209155755215 0.6744144659817062 1.0000 Fe Fe23 1.0 0.2481725377196434 0.9439899580195577 0.43589540844567265 1.0000 Fe Fe24 1.0 0.25007699208977413 0.8311921645704217 0.5810860721116988 1.0000 Fe Fe25 1.0 0.2519846213962761 0.6879865752753059 0.6957692139716234 1.0000 Fe Fe26 1.0 0.25727158144419615 0.9316556386012661 0.13264705297942775 1.0000 Fe Fe27 1.0 0.2774046803409462 0.8245239193783457 0.9220181545185391 1.0000 Fe Fe28 1.0 0.3038483622903398 0.05576302188001159 0.9963448433273905 1.0000 Fe Fe29 1.0 0.2989843619470502 0.12458732970061619 0.3672324117812827 1.0000 Fe Fe30 1.0 0.31215233733965136 0.5080037148828023 0.5639982042621342 1.0000 Fe Fe31 1.0 0.3245364363915003 0.7774175774109127 0.4220760745683189 1.0000 Fe Fe32 1.0 0.33114694537715844 0.06977733901004718 0.6924550607994664 1.0000 Fe Fe33 1.0 0.33122067285239387 0.7500435325243217 0.0810533361074822 1.0000 Fe Fe34 1.0 0.357192711096767 0.5813191120402865 0.4060012985985741 1.0000 Fe Fe35 1.0 0.36214145224181665 0.3605666333762831 0.36251132166874445 1.0000 Fe Fe36 1.0 0.3615262963045268 0.6689863890594474 0.23864373265555264 1.0000 Fe Fe37 1.0 0.3748825137843817 0.309535206134536 0.1387136389889635 1.0000 Fe Fe38 1.0 0.40243119660070664 0.35533546365335233 0.5778519396836206 1.0000 Fe Fe39 1.0 0.41789950907102597 0.16789163455142933 0.24994784651419683 1.0000 Fe Fe40 1.0 0.41877248073764684 0.32476273341296147 0.7757647293778682 1.0000 Fe Fe41 1.0 0.4316855238521329 0.7572896461282166 0.6326649358525631 1.0000 Fe Fe42 1.0 0.4387062196302042 0.24969344163799745 0.9445737595471227 1.0000 Fe Fe43 1.0 0.4440268646417847 0.7481894378194365 0.9359870315059567 1.0000 Fe Fe44 1.0 0.45116963063105503 0.17530845387124994 0.5939476253029369 1.0000 Fe Fe45 1.0 0.492206439509671 0.5562082594122282 0.8042261071241213 1.0000 Fe Fe46 1.0 0.49801025937354354 0.9994890595937573 0.13737908728737924 1.0000 Fe Fe47 1.0 0.4995499359518104 0.9980283032637426 0.6374062351554965 1.0000 Fe Fe48 1.0 0.5060460355129848 0.5614610093305782 0.31104444913829915 1.0000 Fe Fe49 1.0 0.5467261910957395 0.22376215462673918 0.1435682221150638 1.0000 Fe Fe50 1.0 0.5558269974678062 0.8038873296276746 0.49636402291032256 1.0000 Fe Fe51 1.0 0.5595016074255088 0.3075226423468752 0.5036208554520134 1.0000 Fe Fe52 1.0 0.5697560706837297 0.8311019336675779 0.19250228013488968 1.0000 Fe Fe53 1.0 0.580173175697062 0.40309707687588925 0.35626899686166086 1.0000 Fe Fe54 1.0 0.5970164016601694 0.4534097022184969 0.17703327212630562 1.0000 Fe Fe55 1.0 0.6228368384767565 0.4303171624019812 0.7612991409108707 1.0000 Fe Fe56 1.0 0.6245684936168151 0.7989882231018721 0.8672618025188391 1.0000 Fe Fe57 1.0 0.6396452632778499 0.5021444782700758 0.0015078277802594252 1.0000 Fe Fe58 1.0 0.6449199765188454 0.7227990806478106 0.04714822166285249 1.0000 Fe Fe59 1.0 0.6678773594666457 0.9179179828847521 0.7499411054330324 1.0000 Fe Fe60 1.0 0.6707365783611594 0.23612103766905115 0.36122057161914406 1.0000 Fe Fe61 1.0 0.6753144129723208 0.9511809693015535 0.09397575370283447 1.0000 Fe Fe62 1.0 0.6927397599145214 0.6963482220794892 0.2519809992758517 1.0000 Fe Fe63 1.0 0.6906685857833919 0.329448170428509 0.06543590245212962 1.0000 Fe Fe64 1.0 0.6950305557786874 0.2504531659685644 0.6889825149209303 1.0000 Fe Fe65 1.0 0.7238468034479827 0.046843330824652515 0.6436458395472447 1.0000 Fe Fe66 1.0 0.7361527622107252 0.17074621545433724 0.8612275951819564 1.0000 Fe Fe67 1.0 0.7497129459448914 0.9386819621496473 0.44459532632023435 1.0000 Fe Fe68 1.0 0.75012038179504 0.6689708437825234 0.9189007187052106 1.0000 Fe Fe69 1.0 0.7504534605692239 0.19508381897698135 0.18894686534472718 1.0000 Fe Fe70 1.0 0.7639954875943578 0.6252310663699777 0.4345442990599443 1.0000 Fe Fe71 1.0 0.7763097985225941 0.4199866935047229 0.32298301863700524 1.0000 Fe Fe72 1.0 0.8050928798183542 0.49412366406200686 0.555455216308142 1.0000 Fe Fe73 1.0 0.8095126657973716 0.8749243179500507 0.6387223304258551 1.0000 Fe Fe74 1.0 0.8074892702936742 0.059467414757430795 0.0036178771766120104 1.0000 Fe Fe75 1.0 0.8248032104477323 0.9188254666453388 0.27582188240086636 1.0000 Fe Fe76 1.0 0.829463811534579 0.1906841080461825 0.5653972312389994 1.0000 Fe Fe77 1.0 0.8322446177841025 0.582279975256707 0.25001118262321875 1.0000 Fe Fe78 1.0 0.8553250154912608 0.9024747041757653 0.07787560076084743 1.0000 Fe Fe79 1.0 0.8605561919597411 0.862057478636703 0.8625763314933437 1.0000 Fe Fe80 1.0 0.8756063580014446 0.7428799791553166 0.1744039192452483 1.0000 Fe Fe81 1.0 0.8772038376838436 0.6385874589977939 0.8074340634432693 1.0000 Fe Fe82 1.0 0.903107431301146 0.08012618499009187 0.8563387563399266 1.0000 Fe Fe83 1.0 0.9199826073145195 0.27622369276598635 0.8228835539991417 1.0000 Fe Fe84 1.0 0.9302836523557741 0.12284078185826226 0.26127480431533684 1.0000 Fe Fe85 1.0 0.9407927547531584 0.4443532617170725 0.7480824092393883 1.0000 Fe Fe86 1.0 0.9442765689912375 0.4407445730881097 0.24802534592539957 1.0000 Fe Fe87 1.0 0.9534081242223457 0.09699117632450524 0.6769973526811554 1.0000 Fe Fe88 1.0 0.9941614544496833 0.30515438965510727 0.055418451711732396 1.0000 Co Co1 1.0 0.25007035820348406 0.4213618291116259 0.17121262522889252 1.0000 Co Co2 1.0 0.5787796718603657 0.2500637390389368 0.828683908583638 1.0000 Co Co3 1.0 0.7500177843790878 0.0787578810476407 0.3286505790447013 1.0000 Co Co4 1.0 0.9213086031944023 0.7500732008527319 0.6712195896472404 1.0000 Nd Nd1 1.0 0.9974296826350073 0.3838962448421903 0.49656189178317434 1.0000 Nd Nd2 1.0 0.0009351073338440045 0.8873918526220667 0.5035020063933147 1.0000 Nd Nd3 1.0 0.11289496816881103 0.11630799128745532 0.11359301492599123 1.0000 Nd Nd4 1.0 0.3874228862498394 0.5009032190583357 0.0035000191799833915 1.0000 Nd Nd5 1.0 0.50278521013315 0.999280952171277 0.38645958007349873 1.0000 Nd Nd6 1.0 0.4993258612760497 0.002764617635445797 0.8864517593654534 1.0000 Nd Nd7 1.0 0.6163369644600039 0.6128433435970776 0.6135814261791912 1.0000 Nd Nd8 1.0 0.8838844315869436 0.4973731815009454 0.9965298142631724 1.0000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/01a19311-6e5e-7b08-a871-2a3bcf3a8f2a.cif?v=1793468756346 - Over Ouro MCP: `download_asset(id="16d62ffb-dd65-4acb-a090-513fa3453a70")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="16d62ffb-dd65-4acb-a090-513fa3453a70")`, then pass it as `input_assets={"file": "16d62ffb-dd65-4acb-a090-513fa3453a70"}`. - From Python: `ouro.files.retrieve("16d62ffb-dd65-4acb-a090-513fa3453a70")`