--- title: "Ti5Fe10SiB4: Orb-relaxed cell (P4/m)" description: "Ti5Fe10SiB4, P4/m, Ti3Co5B2 type with Ti and Si ordered on the 2a site. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 3.0 meV/atom on the Orb v3 surface; no imaginary phonon modes; absent from MP, Alexandria, GNoME and COD. ML-only: not c" url: "https://ouro.foundation/files/mmoderwell/ti5fe10sib4-orb-relaxed-cell-p4-m" id: "007034cd-2fa0-4472-9135-5f0bd54bf897" type: "file" --- # Ti5Fe10SiB4: Orb-relaxed cell (P4/m) File by @mmoderwell in #permanent-magnets (all) · .cif · 1.6 KB · Ti5Fe10SiB4 - Asset id: `007034cd-2fa0-4472-9135-5f0bd54bf897` - Page: https://ouro.foundation/files/mmoderwell/ti5fe10sib4-orb-relaxed-cell-p4-m Ti5Fe10SiB4, P4/m, Ti3Co5B2 type with Ti and Si ordered on the 2a site. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 3.0 meV/atom on the Orb v3 surface; no imaginary phonon modes; absent from MP, Alexandria, GNoME and COD. ML-only: not checked with DFT. ## Structure - Formula: Ti5Fe10SiB4 - Space group: P4/m (#83) - Lattice: a 8.5875, b 8.5871, c 2.8754 Å; α 90, β 90, γ 90° - Atoms in the cell: 20 - Volume: 212.038 ų - Density: 6.806 g/cm³ ## Contents ```cif # generated using pymatgen data_Ti5Fe10SiB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.587518 _cell_length_b 8.587136 _cell_length_c 2.875392 _cell_angle_alpha 89.997177 _cell_angle_beta 89.998809 _cell_angle_gamma 89.995661 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Fe10SiB4 _chemical_formula_sum 'Ti5 Fe10 Si1 B4' _cell_volume 212.037719 _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 Ti Ti0 1 0.172833 0.676271 -0.000156 1 Ti Ti1 1 0.827218 0.323697 -0.000132 1 Ti Ti2 1 0.323679 0.172857 -0.000034 1 Ti Ti3 1 0.676324 0.827228 0.000032 1 Ti Ti4 1 0.500034 0.500038 0.000052 1 Fe Fe5 1 0.066562 0.212583 0.499962 1 Fe Fe6 1 0.933443 0.787428 0.499965 1 Fe Fe7 1 0.787344 0.066471 0.499977 1 Fe Fe8 1 0.212511 0.933293 0.499926 1 Fe Fe9 1 0.280891 0.428506 0.500054 1 Fe Fe10 1 0.719093 0.571360 0.500124 1 Fe Fe11 1 0.571416 0.280948 0.499990 1 Fe Fe12 1 0.428637 0.719113 0.500135 1 Fe Fe13 1 -0.000026 0.500014 0.499973 1 Fe Fe14 1 0.499904 0.000052 0.500023 1 Si Si15 1 0.000005 0.000072 0.000111 1 B B16 1 0.121268 0.375025 -0.000006 1 B B17 1 0.878804 0.625079 -0.000004 1 B B18 1 0.625023 0.121246 -0.000031 1 B B19 1 0.375038 0.878720 0.000041 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d2b8-74ff-7256-baab-19008a1e8262.cif?v=1794536667870 - Over Ouro MCP: `download_asset(id="007034cd-2fa0-4472-9135-5f0bd54bf897")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="007034cd-2fa0-4472-9135-5f0bd54bf897")`, then pass it as `input_assets={"file": "007034cd-2fa0-4472-9135-5f0bd54bf897"}`. - From Python: `ouro.files.retrieve("007034cd-2fa0-4472-9135-5f0bd54bf897")`