--- title: "Ti5Fe10GeB4: Orb-relaxed cell (P4/m)" description: "Ti5Fe10GeB4, P4/m, Ti3Co5B2 type with Ti and Ge ordered on the 2a site. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 6.8 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/ti5fe10geb4-orb-relaxed-cell-p4-m" id: "484fd72a-5310-4118-bb08-871dc2514d11" type: "file" --- # Ti5Fe10GeB4: Orb-relaxed cell (P4/m) File by @mmoderwell in #permanent-magnets (all) · .cif · 1.6 KB · Ti5Fe10GeB4 - Asset id: `484fd72a-5310-4118-bb08-871dc2514d11` - Page: https://ouro.foundation/files/mmoderwell/ti5fe10geb4-orb-relaxed-cell-p4-m Ti5Fe10GeB4, P4/m, Ti3Co5B2 type with Ti and Ge ordered on the 2a site. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 6.8 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: Ti5Fe10GeB4 - Space group: P4/m (#83) - Lattice: a 8.6145, b 8.614, c 2.8952 Å; α 90, β 90, γ 90° - Atoms in the cell: 20 - Volume: 214.842 ų - Density: 7.062 g/cm³ ## Contents ```cif # generated using pymatgen data_Ti5Fe10GeB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.614514 _cell_length_b 8.613981 _cell_length_c 2.895240 _cell_angle_alpha 89.997851 _cell_angle_beta 89.998238 _cell_angle_gamma 89.997080 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Fe10GeB4 _chemical_formula_sum 'Ti5 Fe10 Ge1 B4' _cell_volume 214.842025 _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 0.174377 0.674432 -0.000151 1 Ti Ti1 1 0.825671 0.325598 -0.000143 1 Ti Ti2 1 0.325550 0.174384 -0.000032 1 Ti Ti3 1 0.674481 0.825714 0.000044 1 Ti Ti4 1 0.500040 0.500029 0.000093 1 Fe Fe5 1 0.068296 0.216572 0.499941 1 Fe Fe6 1 0.931687 0.783417 0.499981 1 Fe Fe7 1 0.783349 0.068223 0.499932 1 Fe Fe8 1 0.216521 0.931525 0.499949 1 Fe Fe9 1 0.281433 0.429654 0.500053 1 Fe Fe10 1 0.718615 0.570235 0.500120 1 Fe Fe11 1 0.570283 0.281432 0.499993 1 Fe Fe12 1 0.429769 0.718590 0.500132 1 Fe Fe13 1 -0.000040 0.500034 0.499992 1 Fe Fe14 1 0.499925 0.000050 0.500050 1 Ge Ge15 1 0.000006 0.000068 0.000016 1 B B16 1 0.122505 0.377001 0.000004 1 B B17 1 0.877513 0.623049 0.000005 1 B B18 1 0.623001 0.122525 -0.000030 1 B B19 1 0.377018 0.877469 0.000053 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d2b8-7cd9-7f9e-8e68-77ed4b9cdf52.cif?v=1794536669842 - Over Ouro MCP: `download_asset(id="484fd72a-5310-4118-bb08-871dc2514d11")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="484fd72a-5310-4118-bb08-871dc2514d11")`, then pass it as `input_assets={"file": "484fd72a-5310-4118-bb08-871dc2514d11"}`. - From Python: `ouro.files.retrieve("484fd72a-5310-4118-bb08-871dc2514d11")`