--- title: "Zr₆Fe₈Co₈Si₇C: Orb-relaxed cell (Fm-3m, ordered carbon-filled G phase)" description: "Zr6Fe8Co8Si7C, Fm-3m, 30-atom primitive, a = 11.47 A: the Zr6Fe16Si7 G phase with Co on the 32f site that has four Si neighbours, Fe on the 32f site with three, and C in the empty Zr6 octahedron. Relaxed with Orb v3 on Ouro. On the Orb v3 hull, 6.4 meV/atom below the line between Zr6Fe16Si7C and Zr6" url: "https://ouro.foundation/files/mmoderwell/zr6fe8co8si7c-orb-relaxed-cell-fm-3m-ordered-carbon-filled-g-phase" id: "ae847b11-5a8f-479c-8f68-558ec498d396" type: "file" --- # Zr₆Fe₈Co₈Si₇C: Orb-relaxed cell (Fm-3m, ordered carbon-filled G phase) File by @mmoderwell in #permanent-magnets (all) · .cif · 2.2 KB · Zr6Fe8Co8Si7C - Asset id: `ae847b11-5a8f-479c-8f68-558ec498d396` - Page: https://ouro.foundation/files/mmoderwell/zr6fe8co8si7c-orb-relaxed-cell-fm-3m-ordered-carbon-filled-g-phase Zr6Fe8Co8Si7C, Fm-3m, 30-atom primitive, a = 11.47 A: the Zr6Fe16Si7 G phase with Co on the 32f site that has four Si neighbours, Fe on the 32f site with three, and C in the empty Zr6 octahedron. Relaxed with Orb v3 on Ouro. On the Orb v3 hull, 6.4 meV/atom below the line between Zr6Fe16Si7C and Zr6Co16Si7C; 0 on the published-PBE surface; the reverse Fe/Co order is 22 meV/atom above the hull. Absent from MP, Alexandria, GNoME, COD. Sun-tetragonal loop 7; ML-only, no DFT or phonons yet. ## Structure - Formula: Zr6Fe8Co8Si7C - Space group: Fm-3m (#225) - Lattice: a 8.1101, b 8.1101, c 8.1101 Å; α 60, β 60, γ 60° - Atoms in the cell: 30 - Volume: 377.193 ų - Density: 7.37 g/cm³ ## Contents ```cif # generated using pymatgen data_Zr6Fe8Co8Si7C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.11009892 _cell_length_b 8.11011958 _cell_length_c 8.11011124 _cell_angle_alpha 59.99995789 _cell_angle_beta 59.99974642 _cell_angle_gamma 59.99976997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6Fe8Co8Si7C _chemical_formula_sum 'Zr6 Fe8 Co8 Si7 C1' _cell_volume 377.19288909 _cell_formula_units_Z 1 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 Zr Zr0 1 0.29754299 0.70251190 0.29741045 1 Zr Zr1 1 0.70259968 0.29749101 0.70250988 1 Zr Zr2 1 0.29745622 0.29744077 0.70254488 1 Zr Zr3 1 0.70259111 0.70258337 0.29740881 1 Zr Zr4 1 0.70258903 0.29748919 0.29730921 1 Zr Zr5 1 0.29745482 0.70262623 0.70259363 1 Fe Fe6 1 0.67735258 0.67736502 0.67739716 1 Fe Fe7 1 0.32269225 0.32267650 0.32270660 1 Fe Fe8 1 0.32266151 0.32266795 0.03211776 1 Fe Fe9 1 0.67737825 0.67734080 0.96792833 1 Fe Fe10 1 0.67730304 0.96806089 0.67728515 1 Fe Fe11 1 0.32259857 0.03208390 0.32264896 1 Fe Fe12 1 0.03222513 0.32262099 0.32257417 1 Fe Fe13 1 0.96790987 0.67741998 0.67734025 1 Co Co14 1 0.12032166 0.12036773 0.12030545 1 Co Co15 1 0.87966273 0.87960860 0.87967084 1 Co Co16 1 0.87960776 0.87955837 0.36110423 1 Co Co17 1 0.12030623 0.12026809 0.63902630 1 Co Co18 1 0.12030340 0.63898169 0.12031739 1 Co Co19 1 0.87965653 0.36100729 0.87966077 1 Co Co20 1 0.36093705 0.87968359 0.87964793 1 Co Co21 1 0.63890985 0.12032736 0.12037670 1 Si Si22 1 0.99995670 0.00005884 0.49996178 1 Si Si23 1 0.99997766 0.49998553 0.49999366 1 Si Si24 1 0.49997841 0.50001557 0.00003634 1 Si Si25 1 0.49997436 0.99998801 0.99997904 1 Si Si26 1 0.49999151 0.99996261 0.50000672 1 Si Si27 1 0.99995669 0.49997905 0.00003010 1 Si Si28 1 0.00004300 0.00000480 0.00007705 1 C C29 1 0.50006104 0.49982572 0.50003052 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d7ce-5bfa-76f4-bc03-a0f74d7d5bb5.cif?v=1794621989653 - Over Ouro MCP: `download_asset(id="ae847b11-5a8f-479c-8f68-558ec498d396")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="ae847b11-5a8f-479c-8f68-558ec498d396")`, then pass it as `input_assets={"file": "ae847b11-5a8f-479c-8f68-558ec498d396"}`. - From Python: `ouro.files.retrieve("ae847b11-5a8f-479c-8f68-558ec498d396")`