--- title: "Fe₉CoB₆: Orb-relaxed cell (I4/m, Cr₅B₃ type)" description: "Fe9CoB6 built from Cr9FeB6 (mp-1226337), Cr->Fe, Fe->Co, relaxed with Orb v3 on Ouro. I4/m, an Fe/Co ordering of the Cr5B3 type ((Fe,Co)5B3). 27.3 meV/atom above the Orb v3 hull, +31.9 on the published-PBE surface (decomposes to Fe2B + FeB + CoB). Absent from MP, Alexandria, GNoME, COD. Sun-tetragon" url: "https://ouro.foundation/files/mmoderwell/fe9cob6-orb-relaxed-cell-i4-m-cr5b3-type" id: "db77a054-5a4d-4fb5-9620-8d39b49bbd23" type: "file" --- # Fe₉CoB₆: Orb-relaxed cell (I4/m, Cr₅B₃ type) File by @mmoderwell in #permanent-magnets (all) · .cif · 2.3 KB · Fe9CoB6 - Asset id: `db77a054-5a4d-4fb5-9620-8d39b49bbd23` - Page: https://ouro.foundation/files/mmoderwell/fe9cob6-orb-relaxed-cell-i4-m-cr5b3-type Fe9CoB6 built from Cr9FeB6 (mp-1226337), Cr->Fe, Fe->Co, relaxed with Orb v3 on Ouro. I4/m, an Fe/Co ordering of the Cr5B3 type ((Fe,Co)5B3). 27.3 meV/atom above the Orb v3 hull, +31.9 on the published-PBE surface (decomposes to Fe2B + FeB + CoB). Absent from MP, Alexandria, GNoME, COD. Sun-tetragonal loop 6; ML-only, no DFT. ## Structure - Formula: Fe9CoB6 - Space group: I4/m (#87) - Lattice: a 5.3129, b 5.3129, c 9.9848 Å; α 90, β 90, γ 90° - Atoms in the cell: 32 - Volume: 281.842 ų - Density: 7.381 g/cm³ ## Contents ```cif # generated using pymatgen data_Fe9CoB6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31293774 _cell_length_b 5.31293440 _cell_length_c 9.98475170 _cell_angle_alpha 89.99834090 _cell_angle_beta 90.00177631 _cell_angle_gamma 89.99820066 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe9CoB6 _chemical_formula_sum 'Fe18 Co2 B12' _cell_volume 281.84247824 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '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 Fe Fe0 1 0.16918606 0.32940409 0.35297761 1 Fe Fe1 1 0.83086451 0.67061927 0.64703738 1 Fe Fe2 1 0.67055964 0.16914976 0.35294990 1 Fe Fe3 1 0.32938849 0.83084107 0.64701365 1 Fe Fe4 1 0.83085606 0.67060911 0.35297517 1 Fe Fe5 1 0.16913813 0.32937931 0.64702676 1 Fe Fe6 1 0.32941115 0.83084608 0.35297609 1 Fe Fe7 1 0.67061916 0.16907591 0.64703478 1 Fe Fe8 1 0.66918608 0.82940393 0.85297748 1 Fe Fe9 1 0.33086451 0.17061911 0.14703730 1 Fe Fe10 1 0.17055947 0.66914969 0.85294985 1 Fe Fe11 1 0.82938854 0.33084107 0.14701372 1 Fe Fe12 1 0.33085612 0.17060913 0.85297499 1 Fe Fe13 1 0.66913817 0.82937927 0.14702673 1 Fe Fe14 1 0.82941119 0.33084619 0.85297607 1 Fe Fe15 1 0.17061908 0.66907593 0.14703471 1 Fe Fe16 1 0.99997361 0.00001265 0.49997373 1 Fe Fe17 1 0.49997343 0.50001252 0.99997371 1 Co Co18 1 0.00005923 0.99999685 0.00002905 1 Co Co19 1 0.50005903 0.49999690 0.50002902 1 B B20 1 0.11814792 0.37662418 0.99999210 1 B B21 1 0.88182027 0.62336913 0.00000465 1 B B22 1 0.62337405 0.11815043 0.00001054 1 B B23 1 0.37663067 0.88186176 0.00002171 1 B B24 1 0.61814798 0.87662428 0.49999227 1 B B25 1 0.38182006 0.12336929 0.50000479 1 B B26 1 0.12337408 0.61815031 0.50001047 1 B B27 1 0.87663091 0.38186176 0.50002169 1 B B28 1 0.99999215 0.00002434 0.24960216 1 B B29 1 0.99997933 0.00003610 0.75037467 1 B B30 1 0.49999214 0.50002429 0.74960220 1 B B31 1 0.49997945 0.50003616 0.25037471 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d794-12dc-7f04-af33-89308b63a68b.cif?v=1794618169574 - Over Ouro MCP: `download_asset(id="db77a054-5a4d-4fb5-9620-8d39b49bbd23")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="db77a054-5a4d-4fb5-9620-8d39b49bbd23")`, then pass it as `input_assets={"file": "db77a054-5a4d-4fb5-9620-8d39b49bbd23"}`. - From Python: `ouro.files.retrieve("db77a054-5a4d-4fb5-9620-8d39b49bbd23")`