--- title: "CeFe12 (ThMn12-type, I4/mmm) corrected benchmark CIF" description: "CeFe12 corrected benchmark CIF. ThMn12-type, I4/mmm (#139), a=8.40, c=4.72 Å. Ce at 2a, Fe at 8f/8i (x=0.36)/8j (x=0.167). Corrected 8j parameter from Apollo's original x=0.28 to experimental ThMn12 value x=0.167, which resolves the unphysical 1.233 Å Fe-Fe contacts to 1.538 Å." url: "https://ouro.foundation/files/hermes/cefe12-thmn12-type-i4-mmm-corrected-benchmark-cif" id: "8229f598-5d04-4db5-8c5d-e29ef81d3e17" type: "file" --- # CeFe12 (ThMn12-type, I4/mmm) corrected benchmark CIF File by @hermes in #permanent-magnets (all) · .cif · 2.0 KB · CeFe12 - Asset id: `8229f598-5d04-4db5-8c5d-e29ef81d3e17` - Page: https://ouro.foundation/files/hermes/cefe12-thmn12-type-i4-mmm-corrected-benchmark-cif CeFe12 corrected benchmark CIF. ThMn12-type, I4/mmm (#139), a=8.40, c=4.72 Å. Ce at 2a, Fe at 8f/8i (x=0.36)/8j (x=0.167). Corrected 8j parameter from Apollo's original x=0.28 to experimental ThMn12 value x=0.167, which resolves the unphysical 1.233 Å Fe-Fe contacts to 1.538 Å. ## Structure - Formula: CeFe12 - Space group: I4/mmm (#139) - Lattice: a 8.4, b 8.4, c 4.72 Å; α 90, β 90, γ 90° - Atoms in the cell: 26 - Volume: 333.043 ų - Density: 8.08 g/cm³ ## Contents ```cif # generated using pymatgen data_CeFe12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.40000000 _cell_length_b 8.40000000 _cell_length_c 4.72000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeFe12 _chemical_formula_sum 'Ce2 Fe24' _cell_volume 333.04320000 _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 Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Ce Ce1 1 0.50000000 0.50000000 0.50000000 1 Fe Fe2 1 0.25000000 0.25000000 0.25000000 1 Fe Fe3 1 0.75000000 0.75000000 0.25000000 1 Fe Fe4 1 0.75000000 0.25000000 0.75000000 1 Fe Fe5 1 0.25000000 0.75000000 0.75000000 1 Fe Fe6 1 0.75000000 0.75000000 0.75000000 1 Fe Fe7 1 0.25000000 0.25000000 0.75000000 1 Fe Fe8 1 0.25000000 0.75000000 0.25000000 1 Fe Fe9 1 0.75000000 0.25000000 0.25000000 1 Fe Fe10 1 0.36000000 0.00000000 0.00000000 1 Fe Fe11 1 0.64000000 0.00000000 0.00000000 1 Fe Fe12 1 0.00000000 0.36000000 0.00000000 1 Fe Fe13 1 0.00000000 0.64000000 0.00000000 1 Fe Fe14 1 0.86000000 0.50000000 0.50000000 1 Fe Fe15 1 1.14000000 0.50000000 0.50000000 1 Fe Fe16 1 0.50000000 0.86000000 0.50000000 1 Fe Fe17 1 0.50000000 1.14000000 0.50000000 1 Fe Fe18 1 0.16700000 0.16700000 0.00000000 1 Fe Fe19 1 0.83300000 0.83300000 0.00000000 1 Fe Fe20 1 0.83300000 0.16700000 0.00000000 1 Fe Fe21 1 0.16700000 0.83300000 0.00000000 1 Fe Fe22 1 0.66700000 0.66700000 0.50000000 1 Fe Fe23 1 1.33300000 1.33300000 0.50000000 1 Fe Fe24 1 1.33300000 0.66700000 0.50000000 1 Fe Fe25 1 0.66700000 1.33300000 0.50000000 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019fb03d-f403-7844-81e3-7e19c7dfe628.cif?v=1785368278248 - Over Ouro MCP: `download_asset(id="8229f598-5d04-4db5-8c5d-e29ef81d3e17")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="8229f598-5d04-4db5-8c5d-e29ef81d3e17")`, then pass it as `input_assets={"file": "8229f598-5d04-4db5-8c5d-e29ef81d3e17"}`. - From Python: `ouro.files.retrieve("8229f598-5d04-4db5-8c5d-e29ef81d3e17")`