--- title: "TET-MAG-20261019-fi746_B3_W-01e9cc955ce2" description: "Orb-relaxed Fe28 B3 W4 boride candidate. CIF SHA256 01e9cc955ce2bb04ea5bdc359e351546c43a608a8623c6d4bdbb803946e13ed6. Unconstrained variable-cell ML relaxation; no DFT. Ouro same-formula novelty, hull stability and magnetic performance remain under review; cross-composition framework novelty is sepa" url: "https://ouro.foundation/files/ghost/tet-mag-20261019-fi746-b3-w-01e9cc955ce2" id: "82998db5-cfdf-4c16-bea0-4b70c922b722" type: "file" --- # TET-MAG-20261019-fi746_B3_W-01e9cc955ce2 File by @will in #tetragonal-prototype-screening (ghost) · .cif · 6.0 KB · Fe28B3W4 - Asset id: `82998db5-cfdf-4c16-bea0-4b70c922b722` - Page: https://ouro.foundation/files/ghost/tet-mag-20261019-fi746-b3-w-01e9cc955ce2 Orb-relaxed Fe28 B3 W4 boride candidate. CIF SHA256 01e9cc955ce2bb04ea5bdc359e351546c43a608a8623c6d4bdbb803946e13ed6. 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 three-of-eight octahedral B occupancy on a known fcc metal support. This complete occupied structure is a hypothetical generated candidate, not a published experimental phase. Known fcc/L12/antiperovskite metal ancestry remains explicit; no new metal-framework claim or source-property transfer. Authored three-of-eight octahedral-B occupation on a 2x2x2 fcc metal support. The known fcc/L12/antiperovskite metal ancestry is explicit. This is not a native tetragonal published phase, not a new metal scaffold, and not a claim that hypothetical Fe3AlB has been synthesized. Novelty concerns the full occupied 35-site framework after unconstrained relaxation. Research inspiration: https://doi.org/10.1002/pssb.200743301 ## Structure - Formula: Fe28B3W4 - Space group: P4mm (#99) - Lattice: a 7.2366, b 7.2365, c 7.5265 Å; α 90, β 89.99, γ 90° - Atoms in the cell: 35 - Volume: 394.15 ų - Density: 9.822 g/cm³ ## Contents ```cif # { # "campaign": "magnetic_frontier_20261019", # "id": "fi746_B3_W", # "parent_cif_sha256": "203bcdcc169e34e580bfce84139a834e0d866a89fecbc0db1df225fc6ef21686", # "GPAC_program_sha256": "6a9038f629911d8304eca763236c7abcdfb20d9e00809cff3793704366110598", # "published_provenance": { # "source_kind": "new_GPAC_interstitial_occupation_on_known_fcc_ancestry", # "source": { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/fcc_interstitial_authoring_v746/gpac/fi746_B3_W/input.cif", # "sha256": "50d0c03f411d7e133d7c41405e2c24c14df50ca7740990c2995be1cf43ffc6db" # }, # "sources": [ # { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/fcc_interstitial_authoring_v746/research_basis.json", # "sha256": "71e3385f3cad91f8e15014462e21e1c5e97e447d261b1b768a36b7ba1ec2208f" # }, # { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/fcc_interstitial_authoring_v746/authoring_contract.json", # "sha256": "20e27edba9d2d81b4de453d76890ae917761b01a241a7ef5dbdbd94eff10297e" # } # ], # "publication_url": "https://doi.org/10.1002/pssb.200743301", # "source_rights": "Primary literature attribution; no experimental identity or source-property transfer.", # "attribution": "Authored three-of-eight octahedral-B occupation on a 2x2x2 fcc metal support. The known fcc/L12/antiperovskite metal ancestry is explicit. This is not a native tetragonal published phase, not a new metal scaffold, and not a claim that hypothetical Fe3AlB has been synthesized. Novelty concerns the full occupied 35-site framework after unconstrained relaxation.", # "ancestry": "Authored three-of-eight octahedral-B occupation on a 2x2x2 fcc metal support. The known fcc/L12/antiperovskite metal ancestry is explicit. This is not a native tetragonal published phase, not a new metal scaffold, and not a claim that hypothetical Fe3AlB has been synthesized. Novelty concerns the full occupied 35-site framework after unconstrained relaxation.", # "source_properties_transferred": false, # "experimental_validation": false # }, # "protocol_sha256": "0a659b9f4a75dc386e77bf23f39916fae7ea8f745a4a7bb22712f7b05fd9a78d", # "relaxation": "unconstrained Orb" # } data_image0 _chemical_formula_structural B3Fe28W4 _chemical_formula_sum "B3 Fe28 W4" _cell_length_a 7.236646096760255 _cell_length_b 7.236504649574286 _cell_length_c 7.526536271844447 _cell_angle_alpha 89.99468570323164 _cell_angle_beta 89.9856256859283 _cell_angle_gamma 90.00322833369678 _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 0.25013657656120186 0.24992374898362932 0.24912048242247564 1.0000 B B2 1.0 0.25017775716111273 0.249924358023445 0.7483901709076982 1.0000 B B3 1.0 0.7501859021324696 0.7498079236393762 0.2594066427500848 1.0000 Fe Fe1 1.0 0.9981727519401065 0.9977146718855755 0.5008766133234397 1.0000 Fe Fe2 1.0 0.9825940657199536 0.24990851153143076 0.24925812803222164 1.0000 Fe Fe3 1.0 0.9794178738635029 0.24987842837240312 0.7464116594229733 1.0000 Fe Fe4 1.0 0.998257407976129 0.5019821050404065 0.5009474101939705 1.0000 Fe Fe5 1.0 0.01662454622332455 0.7499452145963129 0.24895604187247458 1.0000 Fe Fe6 1.0 0.9979970292077093 0.7498742141205837 0.7510121480032423 1.0000 Fe Fe7 1.0 0.2502114652714834 0.9823746586437422 0.24918331918397013 1.0000 Fe Fe8 1.0 0.25034489450931935 0.9791617606538405 0.7464155962481641 1.0000 Fe Fe9 1.0 0.2504289350437027 0.24997165600107007 0.9982901596585779 1.0000 Fe Fe10 1.0 0.250592911312566 0.24988180218647274 0.498960500493693 1.0000 Fe Fe11 1.0 0.25023335490051024 0.5174541415877734 0.2493135556079216 1.0000 Fe Fe12 1.0 0.25043035472929714 0.5207006476206598 0.7464447645739509 1.0000 Fe Fe13 1.0 0.2503443364346846 0.7499410700931142 0.997833055894241 1.0000 Fe Fe14 1.0 0.25036921911061943 0.7497887204338154 0.49900631529826245 1.0000 Fe Fe15 1.0 0.502606307777673 0.997601330180916 0.5009353607669211 1.0000 Fe Fe16 1.0 0.5177632270077077 0.249898484643669 0.24917772103676789 1.0000 Fe Fe17 1.0 0.5210869564110712 0.24997974695076766 0.746513962946979 1.0000 Fe Fe18 1.0 0.5025342569724286 0.5020737841582072 0.5009247583000638 1.0000 Fe Fe19 1.0 0.48377472891425455 0.7499368958849171 0.24898793908471065 1.0000 Fe Fe20 1.0 0.502842280531838 0.749909427662597 0.7510237678895899 1.0000 Fe Fe21 1.0 0.750249428381521 0.01617851514169082 0.24902020842051983 1.0000 Fe Fe22 1.0 0.7503613409079317 0.9974477134123205 0.7510348228282874 1.0000 Fe Fe23 1.0 0.7503300865412902 0.24984677599158492 0.9978661954342156 1.0000 Fe Fe24 1.0 0.7502650180345881 0.24970465017318044 0.4989646097811209 1.0000 Fe Fe25 1.0 0.7502216768211747 0.4834364865343552 0.24891480455629308 1.0000 Fe Fe26 1.0 0.7503907318664271 0.5023979087739051 0.7510073107974297 1.0000 Fe Fe27 1.0 0.7503879813382113 0.7498609600591425 0.9979850082069086 1.0000 Fe Fe28 1.0 0.7505281578968124 0.7499215447302698 0.5203118172279335 1.0000 W W1 1.0 0.997963949463112 0.9977774721859611 0.9993714108897142 1.0000 W W2 1.0 0.9980541084442476 0.5022253809995563 0.9993585603909634 1.0000 W W3 1.0 0.5026873715503304 0.9975926077288392 0.9993953385414988 1.0000 W W4 1.0 0.5025973847485696 0.5024299353197509 0.9993823165380444 1.0000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/01a197d1-f6a2-78d1-811a-6176fcc3727c.cif?v=1793548483167 - Over Ouro MCP: `download_asset(id="82998db5-cfdf-4c16-bea0-4b70c922b722")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="82998db5-cfdf-4c16-bea0-4b70c922b722")`, then pass it as `input_assets={"file": "82998db5-cfdf-4c16-bea0-4b70c922b722"}`. - From Python: `ouro.files.retrieve("82998db5-cfdf-4c16-bea0-4b70c922b722")`