--- title: "Fe10SiGeB4: Orb-relaxed cell (I422)" description: "Fe10SiGeB4, I422, Fe5SiB2 type with Si and Ge ordered on the 4a site. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 7.5 meV/atom on the Orb v3 surface; no imaginary phonon modes; absent from MP, Alexandria, GNoME and COD. ML-only: not che" url: "https://ouro.foundation/files/mmoderwell/fe10sigeb4-orb-relaxed-cell-i422" id: "abebec6f-549f-4573-bb57-8041289dceff" type: "file" --- # Fe10SiGeB4: Orb-relaxed cell (I422) File by @mmoderwell in #permanent-magnets (all) · .cif · 2.1 KB · Fe10SiGeB4 - Asset id: `abebec6f-549f-4573-bb57-8041289dceff` - Page: https://ouro.foundation/files/mmoderwell/fe10sigeb4-orb-relaxed-cell-i422 Fe10SiGeB4, I422, Fe5SiB2 type with Si and Ge ordered on the 4a site. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 7.5 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: Fe10SiGeB4 - Space group: I422 (#97) - Lattice: a 5.5388, b 5.5388, c 10.3609 Å; α 90, β 90, γ 90° - Atoms in the cell: 32 - Volume: 317.854 ų - Density: 7.339 g/cm³ ## Contents ```cif # generated using pymatgen data_Fe10SiGeB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.538786 _cell_length_b 5.538780 _cell_length_c 10.360946 _cell_angle_alpha 89.999777 _cell_angle_beta 90.000384 _cell_angle_gamma 90.000325 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe10SiGeB4 _chemical_formula_sum 'Fe20 Si2 Ge2 B8' _cell_volume 317.854272 _cell_formula_units_Z 2 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 Fe Fe0 1 0.171733 0.337054 0.884558 1 Fe Fe1 1 0.662985 0.171699 0.884567 1 Fe Fe2 1 0.828241 0.663015 0.884522 1 Fe Fe3 1 0.337081 0.828322 0.884545 1 Fe Fe4 1 0.171781 0.663002 0.115432 1 Fe Fe5 1 0.663004 0.828192 0.115413 1 Fe Fe6 1 0.828278 0.337038 0.115456 1 Fe Fe7 1 0.336971 0.171708 0.115458 1 Fe Fe8 1 0.671733 0.837054 0.384558 1 Fe Fe9 1 0.162985 0.671699 0.384567 1 Fe Fe10 1 0.328241 0.163015 0.384522 1 Fe Fe11 1 0.837081 0.328322 0.384545 1 Fe Fe12 1 0.671781 0.163002 0.615432 1 Fe Fe13 1 0.163004 0.328192 0.615413 1 Fe Fe14 1 0.328278 0.837038 0.615456 1 Fe Fe15 1 0.836971 0.671708 0.615458 1 Fe Fe16 1 -0.000012 -0.000027 0.249509 1 Fe Fe17 1 0.000002 -0.000023 0.750531 1 Fe Fe18 1 0.499988 0.499973 0.749509 1 Fe Fe19 1 0.500002 0.499977 0.250531 1 Si Si20 1 -0.000006 -0.000037 0.499980 1 Si Si21 1 0.499994 0.499963 -0.000020 1 Ge Ge22 1 -0.000020 0.000006 -0.000007 1 Ge Ge23 1 0.499980 0.500006 0.499993 1 B B24 1 0.119916 0.380080 0.249996 1 B B25 1 0.619910 0.119924 0.250007 1 B B26 1 0.880060 0.619960 0.250021 1 B B27 1 0.380077 0.880086 0.250013 1 B B28 1 0.119910 0.619924 0.750007 1 B B29 1 0.619916 0.880080 0.749996 1 B B30 1 0.880077 0.380086 0.750013 1 B B31 1 0.380060 0.119960 0.750021 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d2b8-849f-78dc-aa6f-a462310c7812.cif?v=1794536672007 - Over Ouro MCP: `download_asset(id="abebec6f-549f-4573-bb57-8041289dceff")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="abebec6f-549f-4573-bb57-8041289dceff")`, then pass it as `input_assets={"file": "abebec6f-549f-4573-bb57-8041289dceff"}`. - From Python: `ouro.files.retrieve("abebec6f-549f-4573-bb57-8041289dceff")`