--- title: "Zr₆Fe₁₂Ge₄C, 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). New composition (not in Materials Project, Alexandria, GNoME or COD). Orb hull 8.7 meV/atom; +22.6 meV/atom above ZrFeGe + Zr₃GeC₂ + Zr₂Fe₃Ge + Fe in PBE (ABACUS, TZDP single point). Su" url: "https://ouro.foundation/files/mmoderwell/zr6fe12ge4c-u6co12ge4c-type-im-3m-above-the-pbe-hull" id: "019b79a0-1449-4014-83b0-cd8607400d20" type: "file" --- # Zr₆Fe₁₂Ge₄C, U₆Co₁₂Ge₄C type (Im-3m), above the PBE hull File by @mmoderwell in #permanent-magnets (all) · .cif · 1.8 KB · Zr6Fe12Ge4C - Asset id: `019b79a0-1449-4014-83b0-cd8607400d20` - Page: https://ouro.foundation/files/mmoderwell/zr6fe12ge4c-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). New composition (not in Materials Project, Alexandria, GNoME or COD). Orb hull 8.7 meV/atom; +22.6 meV/atom above ZrFeGe + Zr₃GeC₂ + Zr₂Fe₃Ge + Fe in PBE (ABACUS, TZDP single point). Sun-tetragonal campaign, loop 5: a sibling of Zr₆Fe₁₂Si₄C that does not hold up. ## Structure - Formula: Zr6Fe12Ge4C - Space group: Im-3m (#229) - Lattice: a 7.4822, b 7.4822, c 7.4822 Å; α 109.47, β 109.47, γ 109.47° - Atoms in the cell: 23 - Volume: 322.451 ų - Density: 7.828 g/cm³ ## Contents ```cif # generated using pymatgen data_Zr6Fe12Ge4C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.48218834 _cell_length_b 7.48218834 _cell_length_c 7.48218834 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6Fe12Ge4C _chemical_formula_sum 'Zr6 Fe12 Ge4 C1' _cell_volume 322.45121483 _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 0.27149376 0.27149376 0.00000000 1 Zr Zr1 1 0.72850624 0.72850624 0.00000000 1 Zr Zr2 1 1.00000000 0.27149376 0.27149376 1 Zr Zr3 1 1.00000000 0.72850624 0.72850624 1 Zr Zr4 1 0.27149375 0.00000000 0.27149376 1 Zr Zr5 1 0.72850624 1.00000000 0.72850624 1 Fe Fe6 1 1.00000000 0.65835444 0.34164556 1 Fe Fe7 1 1.00000000 0.34164556 0.65835444 1 Fe Fe8 1 0.65835444 0.31670888 0.65835444 1 Fe Fe9 1 0.34164556 0.68329112 0.34164556 1 Fe Fe10 1 0.31670888 0.65835444 0.65835444 1 Fe Fe11 1 0.68329111 0.34164556 0.34164556 1 Fe Fe12 1 0.65835444 1.00000000 0.34164556 1 Fe Fe13 1 0.34164556 1.00000000 0.65835444 1 Fe Fe14 1 0.65835444 0.65835444 0.31670888 1 Fe Fe15 1 0.34164556 0.34164556 0.68329111 1 Fe Fe16 1 0.34164556 0.65835444 1.00000000 1 Fe Fe17 1 0.65835444 0.34164556 1.00000000 1 Ge Ge18 1 0.50000000 0.50000000 0.50000000 1 Ge Ge19 1 0.50000000 1.00000000 1.00000000 1 Ge Ge20 1 1.00000000 1.00000000 0.50000000 1 Ge Ge21 1 1.00000000 0.50000000 1.00000000 1 C C22 1 1.00000000 0.00000000 0.00000000 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d61a-ac1d-78d9-b4e9-5c0d9ad713d4.cif?v=1794605158432 - Over Ouro MCP: `download_asset(id="019b79a0-1449-4014-83b0-cd8607400d20")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="019b79a0-1449-4014-83b0-cd8607400d20")`, then pass it as `input_assets={"file": "019b79a0-1449-4014-83b0-cd8607400d20"}`. - From Python: `ouro.files.retrieve("019b79a0-1449-4014-83b0-cd8607400d20")`