--- title: "Zr₆Ga₄Fe₁₂C, U₆Co₁₂Ge₄C type (Im-3m), above the PBE hull" description: "Primitive cell (23 atoms), relaxed with Orb v3. Built by substitution from the U₆Co₁₂Ge₄C prototype (U→Zr, Co→Fe, Ge→Ga). New composition (not in Materials Project, Alexandria, GNoME or COD). Orb hull 6.7 meV/atom; +28.2 meV/atom above ZrC + GaFe₃ + Zr₂GaFe₃ in PBE (ABACUS, TZDP single point). Sun-t" url: "https://ouro.foundation/files/mmoderwell/zr6ga4fe12c-u6co12ge4c-type-im-3m-above-the-pbe-hull" id: "942d3c5c-7103-424d-af62-dac987c04c0a" type: "file" --- # Zr₆Ga₄Fe₁₂C, U₆Co₁₂Ge₄C type (Im-3m), above the PBE hull File by @mmoderwell in #permanent-magnets (all) · .cif · 1.8 KB · Zr6Ga4Fe12C - Asset id: `942d3c5c-7103-424d-af62-dac987c04c0a` - Page: https://ouro.foundation/files/mmoderwell/zr6ga4fe12c-u6co12ge4c-type-im-3m-above-the-pbe-hull Primitive cell (23 atoms), relaxed with Orb v3. Built by substitution from the U₆Co₁₂Ge₄C prototype (U→Zr, Co→Fe, Ge→Ga). New composition (not in Materials Project, Alexandria, GNoME or COD). Orb hull 6.7 meV/atom; +28.2 meV/atom above ZrC + GaFe₃ + Zr₂GaFe₃ in PBE (ABACUS, TZDP single point). Sun-tetragonal campaign, loop 5: a sibling of Zr₆Fe₁₂Si₄C that does not hold up. ## Structure - Formula: Zr6Ga4Fe12C - Space group: Im-3m (#229) - Lattice: a 7.5139, b 7.5139, c 7.5139 Å; α 109.47, β 109.47, γ 109.47° - Atoms in the cell: 23 - Volume: 326.566 ų - Density: 7.67 g/cm³ ## Contents ```cif # generated using pymatgen data_Zr6Ga4Fe12C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51388222 _cell_length_b 7.51388222 _cell_length_c 7.51388222 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6Ga4Fe12C _chemical_formula_sum 'Zr6 Ga4 Fe12 C1' _cell_volume 326.56621916 _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 0.27195833 0.27195833 0.00000000 1 Zr Zr1 1 0.72804167 0.72804167 0.00000000 1 Zr Zr2 1 0.00000000 0.27195833 0.27195833 1 Zr Zr3 1 0.00000000 0.72804167 0.72804167 1 Zr Zr4 1 0.27195833 0.00000000 0.27195833 1 Zr Zr5 1 0.72804167 0.00000000 0.72804167 1 Ga Ga6 1 0.50000000 0.50000000 0.50000000 1 Ga Ga7 1 0.50000000 1.00000000 0.00000000 1 Ga Ga8 1 0.00000000 0.00000000 0.50000000 1 Ga Ga9 1 0.00000000 0.50000000 0.00000000 1 Fe Fe10 1 0.00000000 0.65661176 0.34338824 1 Fe Fe11 1 0.00000000 0.34338824 0.65661176 1 Fe Fe12 1 0.65661176 0.31322352 0.65661176 1 Fe Fe13 1 0.34338824 0.68677648 0.34338824 1 Fe Fe14 1 0.31322352 0.65661176 0.65661176 1 Fe Fe15 1 0.68677648 0.34338824 0.34338824 1 Fe Fe16 1 0.65661176 0.00000000 0.34338824 1 Fe Fe17 1 0.34338824 0.00000000 0.65661176 1 Fe Fe18 1 0.65661176 0.65661176 0.31322352 1 Fe Fe19 1 0.34338824 0.34338824 0.68677648 1 Fe Fe20 1 0.34338824 0.65661176 1.00000000 1 Fe Fe21 1 0.65661176 0.34338824 0.00000000 1 C C22 1 0.00000000 0.00000000 0.00000000 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d61a-9ca0-74db-8784-71c816c55026.cif?v=1794605159401 - Over Ouro MCP: `download_asset(id="942d3c5c-7103-424d-af62-dac987c04c0a")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="942d3c5c-7103-424d-af62-dac987c04c0a")`, then pass it as `input_assets={"file": "942d3c5c-7103-424d-af62-dac987c04c0a"}`. - From Python: `ouro.files.retrieve("942d3c5c-7103-424d-af62-dac987c04c0a")`