--- title: "V₈Fe₁₁Si, Hf₈GaRh₁₁ type (I4/m), above the PBE hull" description: "Primitive cell (20 atoms), relaxed with Orb v3. Built by substitution from the Hf₈GaRh₁₁ prototype (mp-3297102). New composition (not in Materials Project, Alexandria, GNoME or COD). Orb hull 19.4 meV/atom; +48.7 meV/atom above V₃Fe + VFe₃ + VFe₂Si in PBE (ABACUS, TZDP single point), nearly non-magn" url: "https://ouro.foundation/files/mmoderwell/v8fe11si-hf8garh11-type-i4-m-above-the-pbe-hull" id: "57948fb0-88e7-4ade-b061-fa5d447486bc" type: "file" --- # V₈Fe₁₁Si, Hf₈GaRh₁₁ type (I4/m), above the PBE hull File by @mmoderwell in #permanent-magnets (all) · .cif · 1.7 KB · V8Fe11Si - Asset id: `57948fb0-88e7-4ade-b061-fa5d447486bc` - Page: https://ouro.foundation/files/mmoderwell/v8fe11si-hf8garh11-type-i4-m-above-the-pbe-hull Primitive cell (20 atoms), relaxed with Orb v3. Built by substitution from the Hf₈GaRh₁₁ prototype (mp-3297102). New composition (not in Materials Project, Alexandria, GNoME or COD). Orb hull 19.4 meV/atom; +48.7 meV/atom above V₃Fe + VFe₃ + VFe₂Si in PBE (ABACUS, TZDP single point), nearly non-magnetic. Sun-tetragonal campaign, loop 5: the only tetragonal near-hull cell, and it does not hold up. ## Structure - Formula: V8Fe11Si - Space group: I4/m (#87) - Lattice: a 6.8242, b 6.8242, c 6.8242 Å; α 101.91, β 101.91, γ 125.96° - Atoms in the cell: 20 - Volume: 229.159 ų - Density: 7.608 g/cm³ ## Contents ```cif # generated using pymatgen data_V8Fe11Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82417561 _cell_length_b 6.82417561 _cell_length_c 6.82417561 _cell_angle_alpha 101.91147864 _cell_angle_beta 101.91147864 _cell_angle_gamma 125.95853190 _symmetry_Int_Tables_number 1 _chemical_formula_structural V8Fe11Si _chemical_formula_sum 'V8 Fe11 Si1' _cell_volume 229.15914450 _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 V V0 1 0.59024027 0.77010223 0.36034250 1 V V1 1 0.40975973 0.22989777 0.63965750 1 V V2 1 0.22989777 0.59024027 0.82013804 1 V V3 1 0.77010223 0.40975973 0.17986196 1 V V4 1 0.09849420 0.30761177 0.40610598 1 V V5 1 0.90150580 0.69238823 0.59389402 1 V V6 1 0.69238823 0.09849420 0.79088243 1 V V7 1 0.30761177 0.90150580 0.20911757 1 Fe Fe8 1 0.32623264 0.02472174 0.90171181 1 Fe Fe9 1 0.67376737 0.97527826 0.09828819 1 Fe Fe10 1 0.42452082 0.32623264 0.30151090 1 Fe Fe11 1 0.57547918 0.67376737 0.69848910 1 Fe Fe12 1 0.12300993 0.42452082 0.09828819 1 Fe Fe13 1 0.87699008 0.57547918 0.90171181 1 Fe Fe14 1 0.02472174 0.12300993 0.69848910 1 Fe Fe15 1 0.97527826 0.87699008 0.30151090 1 Fe Fe16 1 0.25000000 0.75000000 0.50000000 1 Fe Fe17 1 0.75000000 0.25000000 0.50000000 1 Fe Fe18 1 0.50000000 0.50000000 0.00000000 1 Si Si19 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-ba76-7b31-a6aa-aea588be28aa.cif?v=1794605160282 - Over Ouro MCP: `download_asset(id="57948fb0-88e7-4ade-b061-fa5d447486bc")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="57948fb0-88e7-4ade-b061-fa5d447486bc")`, then pass it as `input_assets={"file": "57948fb0-88e7-4ade-b061-fa5d447486bc"}`. - From Python: `ouro.files.retrieve("57948fb0-88e7-4ade-b061-fa5d447486bc")`