--- title: "Zr₆Fe₁₆Si₇C, PBE-relaxed (carbon-filled G phase, Fm-3m)" description: "New carbon-filled G phase, 30-atom primitive cell relaxed in PBE (ABACUS, TZDP, k-spacing 0.2, forces < 0.04 eV/Å). 18.2 meV/atom below Zr₆Fe₁₆Si₇ + ZrC + Zr₂Fe₂Si₂C + Fe₃Si; weakly magnetic; no imaginary phonon modes. Relaxed from the Orb geometry in this file's family. Sun-tetragonal campaign, loo" url: "https://ouro.foundation/files/mmoderwell/zr6fe16si7c-pbe-relaxed-carbon-filled-g-phase-fm-3m" id: "4866284b-b9ba-4236-9a94-fc8538b742e3" type: "file" --- # Zr₆Fe₁₆Si₇C, PBE-relaxed (carbon-filled G phase, Fm-3m) File by @mmoderwell in #permanent-magnets (all) · .cif · 3.2 KB · Zr6Fe16Si7C - Asset id: `4866284b-b9ba-4236-9a94-fc8538b742e3` - Page: https://ouro.foundation/files/mmoderwell/zr6fe16si7c-pbe-relaxed-carbon-filled-g-phase-fm-3m New carbon-filled G phase, 30-atom primitive cell relaxed in PBE (ABACUS, TZDP, k-spacing 0.2, forces < 0.04 eV/Å). 18.2 meV/atom below Zr₆Fe₁₆Si₇ + ZrC + Zr₂Fe₂Si₂C + Fe₃Si; weakly magnetic; no imaginary phonon modes. Relaxed from the Orb geometry in this file's family. Sun-tetragonal campaign, loop 5. ## Structure - Formula: Zr6Fe16Si7C - Space group: Fm-3m (#225) - Lattice: a 8.1027, b 8.1024, c 8.1026 Å; α 60, β 60, γ 60° - Atoms in the cell: 30 - Volume: 376.147 ų - Density: 7.282 g/cm³ ## Contents ```cif # generated using pymatgen data_Zr6Fe16Si7C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10270617 _cell_length_b 8.10236274 _cell_length_c 8.10259929 _cell_angle_alpha 60.00129323 _cell_angle_beta 60.00195303 _cell_angle_gamma 59.99873929 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6Fe16Si7C _chemical_formula_sum 'Zr6 Fe16 Si7 C1' _cell_volume 376.14704353 _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 0.70136925 0.29864925 0.29859130 1.0 Zr Zr1 1 0.29876413 0.70123906 0.70132420 1.0 Zr Zr2 1 0.29873409 0.70127652 0.29869317 1.0 Zr Zr3 1 0.70130430 0.29872785 0.70130136 1.0 Zr Zr4 1 0.29870866 0.29866709 0.70132527 1.0 Zr Zr5 1 0.70128319 0.70123227 0.29874888 1.0 Fe Fe6 1 0.12146487 0.12149190 0.12137203 1.0 Fe Fe7 1 0.87859859 0.87854501 0.87858806 1.0 Fe Fe8 1 0.87861938 0.36427703 0.87854962 1.0 Fe Fe9 1 0.12140710 0.63571965 0.12141212 1.0 Fe Fe10 1 0.63565217 0.12141450 0.12148431 1.0 Fe Fe11 1 0.36425110 0.87859346 0.87854621 1.0 Fe Fe12 1 0.87849510 0.87846118 0.36440531 1.0 Fe Fe13 1 0.12146052 0.12136939 0.63574267 1.0 Fe Fe14 1 0.67673040 0.67674963 0.67673309 1.0 Fe Fe15 1 0.32329426 0.32329042 0.32328369 1.0 Fe Fe16 1 0.32329373 0.03018702 0.32322881 1.0 Fe Fe17 1 0.67669201 0.96994496 0.67665495 1.0 Fe Fe18 1 0.96980139 0.67682673 0.67668063 1.0 Fe Fe19 1 0.03024107 0.32329979 0.32323732 1.0 Fe Fe20 1 0.32328384 0.32331666 0.03018300 1.0 Fe Fe21 1 0.67673835 0.67681193 0.96971937 1.0 Si Si22 1 0.99994288 0.49997068 0.99999388 1.0 Si Si23 1 0.50004354 0.50004654 0.99997877 1.0 Si Si24 1 0.49990548 0.99996057 0.50004381 1.0 Si Si25 1 0.00002260 0.00009164 0.49992691 1.0 Si Si26 1 0.99998362 0.49993512 0.50008149 1.0 Si Si27 1 0.49997432 0.00000694 0.99998612 1.0 Si Si28 1 0.99993554 0.00003340 0.00015212 1.0 C C29 1 0.50000454 0.49986400 0.50003035 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 1.33510000 Fe7 0.00000000 0.00000000 1.34280000 Fe8 0.00000000 0.00000000 1.33590000 Fe9 0.00000000 0.00000000 1.34230000 Fe10 0.00000000 0.00000000 1.33850000 Fe11 0.00000000 0.00000000 1.33850000 Fe12 0.00000000 0.00000000 1.33810000 Fe13 0.00000000 0.00000000 1.33960000 Fe14 0.00000000 0.00000000 -0.26490000 Fe15 0.00000000 0.00000000 -0.26510000 Fe16 0.00000000 0.00000000 -0.26630000 Fe17 0.00000000 0.00000000 -0.26710000 Fe18 0.00000000 0.00000000 -0.26530000 Fe19 0.00000000 0.00000000 -0.26500000 Fe20 0.00000000 0.00000000 -0.26550000 Fe21 0.00000000 0.00000000 -0.26470000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d71e-7195-7915-b577-4b5440c8b5b4.cif?v=1794610657155 - Over Ouro MCP: `download_asset(id="4866284b-b9ba-4236-9a94-fc8538b742e3")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="4866284b-b9ba-4236-9a94-fc8538b742e3")`, then pass it as `input_assets={"file": "4866284b-b9ba-4236-9a94-fc8538b742e3"}`. - From Python: `ouro.files.retrieve("4866284b-b9ba-4236-9a94-fc8538b742e3")`