--- title: "TET-MAG-20261019-ni749_edge_threequarters_Co-8b144904f43d" description: "Orb-relaxed Fe20 Co4 B10 boride candidate. CIF SHA256 8b144904f43d6711dc435a54981d1564408555d928a0ffd758c33dbae6f1518d. Unconstrained variable-cell ML relaxation; no DFT. Ouro same-formula novelty, hull stability and magnetic performance remain under review; cross-composition framework novelty is se" url: "https://ouro.foundation/files/ghost/tet-mag-20261019-ni749-edge-threequarters-co-8b144904f43d" id: "0d95ff26-1c66-453d-b99e-bc3901da7baf" type: "file" --- # TET-MAG-20261019-ni749_edge_threequarters_Co-8b144904f43d File by @will in #tetragonal-prototype-screening (ghost) · .cif · 6.0 KB · Fe10Co2B5 - Asset id: `0d95ff26-1c66-453d-b99e-bc3901da7baf` - Page: https://ouro.foundation/files/ghost/tet-mag-20261019-ni749-edge-threequarters-co-8b144904f43d Orb-relaxed Fe20 Co4 B10 boride candidate. CIF SHA256 8b144904f43d6711dc435a54981d1564408555d928a0ffd758c33dbae6f1518d. 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 two-site B interstitial on attributed known Ni3P/Fe3B packing, with four-site Co/Mo/W/Ti substitution. The original Ni3P coordinates are represented by the AFLOW library. This complete boride is generated and is not a published experimental phase. Known metal-parent ancestry remains explicit; occupied-framework novelty is unresolved and no parent energy, moment or anisotropy is transferred. Attributed known Ni3P/Fe3B packing, AFLOW A3B_tI32_82_3g_g-001. Retain all original positions, map Ni to Fe and P to B, replace four uncentered Ni1 positions by Co/Mo/W/Ti, and insert two B atoms on one complete previously empty special-site orbit. The extra B changes occupied support while known metal-parent ancestry remains. These are generated hypotheses, not published phases or new parent families. Alloy rationale: https://doi.org/10.3390/ma15175990 ## Structure - Formula: Fe10Co2B5 - Space group: P-4 (#81) - Lattice: a 8.4454, b 8.445, c 4.5292 Å; α 90.02, β 89.98, γ 90° - Atoms in the cell: 34 - Volume: 323.024 ų - Density: 7.509 g/cm³ ## Contents ```cif # { # "campaign": "magnetic_frontier_20261019", # "id": "ni749_edge_threequarters_Co", # "parent_cif_sha256": "363ae20a33d546fa1304fe46ba0bfb2f596adebb6d188b774971b9af400d8afd", # "GPAC_program_sha256": "23d83825ea1f78697a4a923b898e7d9bc8087fb141ed759b03628737717d82ea", # "published_provenance": { # "source_kind": "new_GPAC_B_interstitial_on_known_Ni3P_packing", # "source": { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/Ni3P_interstitials_v749/gpac/ni749_edge_threequarters_Co/input.cif", # "sha256": "2163e6f86713d6b2dee88662666e0f8fc8997f145e54ed92348a1fb73a805e32" # }, # "sources": [ # { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/Ni3P_interstitials_v749/research_basis.json", # "sha256": "cdf4702f32e56f6c2a73f1434a0c4d633c8b58ff17763da7efb999fe9f0042b3" # }, # { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/Ni3P_interstitials_v749/authoring_contract.json", # "sha256": "26113cbcfef1880a2544d142c1185eefd84c28ec0d8e2dc1112ab2efe33aac3f" # } # ], # "publication_url": "https://doi.org/10.3390/ma15175990", # "source_rights": "Attributed AFLOW Ni3P coordinates; generated Fe-rich boride. No experimental identity or source-property transfer.", # "attribution": "Attributed known Ni3P/Fe3B packing, AFLOW A3B_tI32_82_3g_g-001. Retain all original positions, map Ni to Fe and P to B, replace four uncentered Ni1 positions by Co/Mo/W/Ti, and insert two B atoms on one complete previously empty special-site orbit. The extra B changes occupied support while known metal-parent ancestry remains. These are generated hypotheses, not published phases or new parent families.", # "ancestry": "Attributed known Ni3P/Fe3B packing, AFLOW A3B_tI32_82_3g_g-001. Retain all original positions, map Ni to Fe and P to B, replace four uncentered Ni1 positions by Co/Mo/W/Ti, and insert two B atoms on one complete previously empty special-site orbit. The extra B changes occupied support while known metal-parent ancestry remains. These are generated hypotheses, not published phases or new parent families.", # "source_properties_transferred": false, # "experimental_validation": false # }, # "protocol_sha256": "0a659b9f4a75dc386e77bf23f39916fae7ea8f745a4a7bb22712f7b05fd9a78d", # "relaxation": "unconstrained Orb" # } data_image0 _chemical_formula_structural B10Fe20Co4 _chemical_formula_sum "B10 Fe20 Co4" _cell_length_a 8.445398387360358 _cell_length_b 8.444971875420961 _cell_length_c 4.529153342327452 _cell_angle_alpha 90.01629948164208 _cell_angle_beta 89.98156404152816 _cell_angle_gamma 89.99516509160395 _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 0.9995778599671592 0.5000783411114771 0.7564271726981942 1.0000 B B2 1.0 0.061042774322094 0.19827522558374594 0.2565266797390503 1.0000 B B3 1.0 0.1980380032570566 0.9387808250569684 0.7439584242092587 1.0000 B B4 1.0 0.30347812231801696 0.5664171561243451 0.2457856591042837 1.0000 B B5 1.0 0.43347345940284604 0.30367603144751254 0.7543704456255261 1.0000 B B6 1.0 0.49962360809423473 8.666209361218165e-05 0.24393959185217795 1.0000 B B7 1.0 0.5660453742255713 0.6963754775989753 0.7546774251527539 1.0000 B B8 1.0 0.6961208910257016 0.4337163195792445 0.2456673531182877 1.0000 B B9 1.0 0.8015813892623449 0.06139258738275673 0.744011684507552 1.0000 B B10 1.0 0.9384805093792408 0.8018275132947833 0.25620447541560165 1.0000 Fe Fe1 1.0 0.048821296158501205 0.13363840225472623 0.7631842442911422 1.0000 Fe Fe2 1.0 0.13607389366055742 0.4098980560649516 0.44214650386911575 1.0000 Fe Fe3 1.0 0.13335338570606364 0.950945060695313 0.23744384232801108 1.0000 Fe Fe4 1.0 0.1522802213867435 0.7081148121145835 0.5506592649490567 1.0000 Fe Fe5 1.0 0.20369308076549805 0.35011249298649 0.9529128538540768 1.0000 Fe Fe6 1.0 0.29170924063534875 0.15251477650460452 0.4496291906748991 1.0000 Fe Fe7 1.0 0.34994213989732265 0.7962201644889899 0.04754115241669673 1.0000 Fe Fe8 1.0 0.367365968629334 0.551453423094675 0.7406882355253407 1.0000 Fe Fe9 1.0 0.40966859720404836 0.8637801872542558 0.5583469421046637 1.0000 Fe Fe10 1.0 0.4483645462283133 0.3676655608223033 0.2597904010492924 1.0000 Fe Fe11 1.0 0.5511495882932231 0.6324058553266567 0.25988911651536195 1.0000 Fe Fe12 1.0 0.5900121116431055 0.13622278220513012 0.5582929293702993 1.0000 Fe Fe13 1.0 0.632129530514651 0.4486093052042537 0.7406947863791146 1.0000 Fe Fe14 1.0 0.6495256621837099 0.20384359440493705 0.04761396120750999 1.0000 Fe Fe15 1.0 0.7079617691491538 0.8474139275330385 0.4498133179683686 1.0000 Fe Fe16 1.0 0.7959117520090556 0.6498139427703435 0.952673752025934 1.0000 Fe Fe17 1.0 0.8472495286499448 0.29202170757885454 0.5506802389601967 1.0000 Fe Fe18 1.0 0.8661355376687256 0.049179382767757 0.23732829822400964 1.0000 Fe Fe19 1.0 0.8634884065167023 0.5901962480809196 0.4418271851459 1.0000 Fe Fe20 1.0 0.9507059706758886 0.8664683694238411 0.7630832146460533 1.0000 Co Co1 1.0 0.09286487978340921 0.6375033498944003 0.06101423512292081 1.0000 Co Co2 1.0 0.3622056781095936 0.09310679050709172 0.9391578778303447 1.0000 Co Co3 1.0 0.6373453338257477 0.9070175767538228 0.9394271784720813 1.0000 Co Co4 1.0 0.906774480741842 0.3624626893855702 0.06110815610766762 1.0000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/01a1acd4-4b29-77af-88a2-eee12ebdb8cc.cif?v=1793900957727 - Over Ouro MCP: `download_asset(id="0d95ff26-1c66-453d-b99e-bc3901da7baf")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="0d95ff26-1c66-453d-b99e-bc3901da7baf")`, then pass it as `input_assets={"file": "0d95ff26-1c66-453d-b99e-bc3901da7baf"}`. - From Python: `ouro.files.retrieve("0d95ff26-1c66-453d-b99e-bc3901da7baf")`