--- title: "Zr₆Fe₁₂Si₄C, PBE-relaxed (U₆Co₁₂Ge₄C type, Im-3m)" description: "New cubic carbide, 23-atom primitive cell relaxed in PBE (ABACUS, TZDP, k-spacing 0.2, forces < 0.04 eV/Å). 5.7 meV/atom below the hull of our computed competitors (filled G phase Zr₆Fe₁₆Si₇C, ZrFe₂, Zr₂Fe₃Si, ZrC); no imaginary phonon modes. Relaxed from the Orb geometry in this file's family. Sun-" url: "https://ouro.foundation/files/mmoderwell/zr6fe12si4c-pbe-relaxed-u6co12ge4c-type-im-3m" id: "5878fb40-f2c0-4dc3-b9e9-49bc33b88c9f" type: "file" --- # Zr₆Fe₁₂Si₄C, PBE-relaxed (U₆Co₁₂Ge₄C type, Im-3m) File by @mmoderwell in #permanent-magnets (all) · .cif · 2.6 KB · Zr6Fe12Si4C - Asset id: `5878fb40-f2c0-4dc3-b9e9-49bc33b88c9f` - Page: https://ouro.foundation/files/mmoderwell/zr6fe12si4c-pbe-relaxed-u6co12ge4c-type-im-3m New cubic carbide, 23-atom primitive cell relaxed in PBE (ABACUS, TZDP, k-spacing 0.2, forces < 0.04 eV/Å). 5.7 meV/atom below the hull of our computed competitors (filled G phase Zr₆Fe₁₆Si₇C, ZrFe₂, Zr₂Fe₃Si, ZrC); no imaginary phonon modes. Relaxed from the Orb geometry in this file's family. Sun-tetragonal campaign, loop 5. ## Structure - Formula: Zr6Fe12Si4C - Space group: Im-3m (#229) - Lattice: a 7.3865, b 7.3865, c 7.3865 Å; α 109.47, β 109.47, γ 109.47° - Atoms in the cell: 23 - Volume: 310.235 ų - Density: 7.182 g/cm³ ## Contents ```cif # generated using pymatgen data_Zr6Fe12Si4C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38648388 _cell_length_b 7.38648388 _cell_length_c 7.38648388 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6Fe12Si4C _chemical_formula_sum 'Zr6 Fe12 Si4 C1' _cell_volume 310.23541439 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Zr 0.0 Fe 0.0 Si 0.0 C 0.0 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 0.27007946 0.27007946 0.00000000 1.0 Zr Zr1 1 0.72992054 0.72992054 0.00000000 1.0 Zr Zr2 1 0.00000000 0.27007946 0.27007946 1.0 Zr Zr3 1 0.00000000 0.72992054 0.72992054 1.0 Zr Zr4 1 0.27007946 0.00000000 0.27007946 1.0 Zr Zr5 1 0.72992054 0.00000000 0.72992054 1.0 Fe Fe6 1 0.00000000 0.66250689 0.33749311 1.0 Fe Fe7 1 0.00000000 0.33749311 0.66250689 1.0 Fe Fe8 1 0.66250689 0.32501377 0.66250689 1.0 Fe Fe9 1 0.33749311 0.67498623 0.33749311 1.0 Fe Fe10 1 0.32501377 0.66250689 0.66250689 1.0 Fe Fe11 1 0.67498623 0.33749311 0.33749311 1.0 Fe Fe12 1 0.66250689 0.00000000 0.33749311 1.0 Fe Fe13 1 0.33749311 0.00000000 0.66250689 1.0 Fe Fe14 1 0.66250689 0.66250689 0.32501377 1.0 Fe Fe15 1 0.33749311 0.33749311 0.67498623 1.0 Fe Fe16 1 0.33749311 0.66250689 0.00000000 1.0 Fe Fe17 1 0.66250689 0.33749311 0.00000000 1.0 Si Si18 1 0.50000000 0.50000000 0.50000000 1.0 Si Si19 1 0.50000000 0.00000000 0.00000000 1.0 Si Si20 1 0.00000000 0.00000000 0.50000000 1.0 Si Si21 1 0.00000000 0.50000000 0.00000000 1.0 C C22 1 0.00000000 0.00000000 0.00000000 1.0 loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Fe6 0.00000000 0.00000000 1.76880000 Fe7 0.00000000 0.00000000 1.76880000 Fe8 0.00000000 0.00000000 1.69510000 Fe9 0.00000000 0.00000000 1.69510000 Fe10 0.00000000 0.00000000 1.77230000 Fe11 0.00000000 0.00000000 1.77230000 Fe12 0.00000000 0.00000000 1.76770000 Fe13 0.00000000 0.00000000 1.76770000 Fe14 0.00000000 0.00000000 1.62200000 Fe15 0.00000000 0.00000000 1.62200000 Fe16 0.00000000 0.00000000 1.77480000 Fe17 0.00000000 0.00000000 1.77480000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d6de-1be1-7849-bde9-e62283dc69ed.cif?v=1794610656706 - Over Ouro MCP: `download_asset(id="5878fb40-f2c0-4dc3-b9e9-49bc33b88c9f")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="5878fb40-f2c0-4dc3-b9e9-49bc33b88c9f")`, then pass it as `input_assets={"file": "5878fb40-f2c0-4dc3-b9e9-49bc33b88c9f"}`. - From Python: `ouro.files.retrieve("5878fb40-f2c0-4dc3-b9e9-49bc33b88c9f")`