--- title: "Fe10GeB4P: Orb-relaxed cell (I422)" description: "Fe10GeB4P, I422, Fe5PB2 type with P 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 7.8 meV/atom on the Orb v3 surface; no imaginary phonon modes; absent from MP, Alexandria, GNoME and COD. ML-only: not checke" url: "https://ouro.foundation/files/mmoderwell/fe10geb4p-orb-relaxed-cell-i422" id: "8241a685-7fa9-42e0-8c01-03df9eaa1b70" type: "file" --- # Fe10GeB4P: Orb-relaxed cell (I422) File by @mmoderwell in #permanent-magnets (all) · .cif · 2.1 KB · Fe10GeB4P - Asset id: `8241a685-7fa9-42e0-8c01-03df9eaa1b70` - Page: https://ouro.foundation/files/mmoderwell/fe10geb4p-orb-relaxed-cell-i422 Fe10GeB4P, I422, Fe5PB2 type with P 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 7.8 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: Fe10GeB4P - Space group: I422 (#97) - Lattice: a 5.5122, b 5.5118, c 10.3706 Å; α 90, β 90, γ 90° - Atoms in the cell: 32 - Volume: 315.081 ų - Density: 7.434 g/cm³ ## Contents ```cif # generated using pymatgen data_Fe10GeB4P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.512190 _cell_length_b 5.511811 _cell_length_c 10.370606 _cell_angle_alpha 89.998408 _cell_angle_beta 90.002560 _cell_angle_gamma 90.002398 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe10GeB4P _chemical_formula_sum 'Fe20 Ge2 B8 P2' _cell_volume 315.081317 _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 0.160156 0.321325 0.885372 1 Fe Fe1 1 0.678882 0.160206 0.885329 1 Fe Fe2 1 0.839743 0.678733 0.885314 1 Fe Fe3 1 0.321307 0.839801 0.885342 1 Fe Fe4 1 0.160259 0.678778 0.114651 1 Fe Fe5 1 0.678822 0.839699 0.114633 1 Fe Fe6 1 0.839824 0.321219 0.114642 1 Fe Fe7 1 0.321095 0.160240 0.114678 1 Fe Fe8 1 0.660156 0.821325 0.385372 1 Fe Fe9 1 0.178882 0.660206 0.385329 1 Fe Fe10 1 0.339743 0.178733 0.385314 1 Fe Fe11 1 0.821307 0.339801 0.385342 1 Fe Fe12 1 0.660260 0.178778 0.614651 1 Fe Fe13 1 0.178822 0.339699 0.614633 1 Fe Fe14 1 0.339824 0.821219 0.614642 1 Fe Fe15 1 0.821096 0.660240 0.614678 1 Fe Fe16 1 -0.000036 0.000006 0.255905 1 Fe Fe17 1 0.000040 -0.000029 0.744136 1 Fe Fe18 1 0.499964 0.500006 0.755905 1 Fe Fe19 1 0.500040 0.499971 0.244136 1 Ge Ge20 1 -0.000014 -0.000037 0.500002 1 Ge Ge21 1 0.499986 0.499963 0.000002 1 B B22 1 0.118775 0.618836 0.749984 1 B B23 1 0.381188 0.118889 0.750035 1 B B24 1 0.881167 0.381185 0.749992 1 B B25 1 0.618838 0.881205 0.750007 1 B B26 1 0.118838 0.381205 0.250008 1 B B27 1 0.381167 0.881185 0.249992 1 B B28 1 0.881188 0.618889 0.250035 1 B B29 1 0.618775 0.118836 0.249984 1 P P30 1 -0.000047 -0.000055 -0.000022 1 P P31 1 0.499953 0.499945 0.499978 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d2b8-8e7f-7f4d-b070-cc6b2a4c31e6.cif?v=1794536674450 - Over Ouro MCP: `download_asset(id="8241a685-7fa9-42e0-8c01-03df9eaa1b70")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="8241a685-7fa9-42e0-8c01-03df9eaa1b70")`, then pass it as `input_assets={"file": "8241a685-7fa9-42e0-8c01-03df9eaa1b70"}`. - From Python: `ouro.files.retrieve("8241a685-7fa9-42e0-8c01-03df9eaa1b70")`