--- title: "Zr2NbFe9: Orb-relaxed cell (P-3m1)" description: "Zr2NbFe9, P-3m1, hexagonal AB3 stacking (ZrFe3 family) with Nb ordered on one Zr site in three. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 1.6 meV/atom on the Orb v3 surface; no imaginary phonon modes; absent from MP, Alexandria, GNoME" url: "https://ouro.foundation/files/mmoderwell/zr2nbfe9-orb-relaxed-cell-p-3m1" id: "159a4023-a4a9-4a10-ba5e-181ee3d57024" type: "file" --- # Zr2NbFe9: Orb-relaxed cell (P-3m1) File by @mmoderwell in #permanent-magnets (all) · .cif · 1.7 KB · Zr2NbFe9 - Asset id: `159a4023-a4a9-4a10-ba5e-181ee3d57024` - Page: https://ouro.foundation/files/mmoderwell/zr2nbfe9-orb-relaxed-cell-p-3m1 Zr2NbFe9, P-3m1, hexagonal AB3 stacking (ZrFe3 family) with Nb ordered on one Zr site in three. Built by substitution into a Materials Project prototype and relaxed with Orb v3 on Ouro. Energy above hull 1.6 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: Zr2NbFe9 - Space group: P-3m1 (#164) - Lattice: a 4.8783, b 4.8779, c 15.8473 Å; α 89.99, β 90.01, γ 120° - Atoms in the cell: 24 - Volume: 326.592 ų - Density: 7.911 g/cm³ ## Contents ```cif # generated using pymatgen data_Zr2NbFe9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.878324 _cell_length_b 4.877931 _cell_length_c 15.847278 _cell_angle_alpha 89.992999 _cell_angle_beta 90.005535 _cell_angle_gamma 119.996713 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2NbFe9 _chemical_formula_sum 'Zr4 Nb2 Fe18' _cell_volume 326.592302 _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 Zr Zr0 1 0.333227 0.666687 0.538467 1 Zr Zr1 1 0.666547 0.333380 0.461504 1 Zr Zr2 1 0.333341 0.666639 0.752660 1 Zr Zr3 1 0.666827 0.333474 0.247238 1 Nb Nb4 1 0.333235 0.666592 0.962507 1 Nb Nb5 1 0.666672 0.333341 0.037444 1 Fe Fe6 1 0.167469 0.334934 0.373336 1 Fe Fe7 1 0.832480 0.665012 0.626682 1 Fe Fe8 1 0.665094 0.832579 0.373327 1 Fe Fe9 1 0.334900 0.167469 0.626698 1 Fe Fe10 1 0.167541 0.832587 0.373324 1 Fe Fe11 1 0.832578 0.167473 0.626670 1 Fe Fe12 1 0.169041 0.337999 0.119625 1 Fe Fe13 1 0.830983 0.661941 0.880407 1 Fe Fe14 1 0.662262 0.831215 0.119635 1 Fe Fe15 1 0.337898 0.168837 0.880375 1 Fe Fe16 1 0.169082 0.831152 0.119643 1 Fe Fe17 1 0.830966 0.168792 0.880363 1 Fe Fe18 1 0.000023 0.000049 0.245809 1 Fe Fe19 1 -0.000079 -0.000120 0.754278 1 Fe Fe20 1 0.333401 0.666687 0.246658 1 Fe Fe21 1 0.666579 0.333153 0.753338 1 Fe Fe22 1 -0.000049 0.000052 0.000004 1 Fe Fe23 1 -0.000018 0.000077 0.500007 1 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/01a1d308-15f7-71dc-9c22-f6ff4eb046aa.cif?v=1794541887202 - Over Ouro MCP: `download_asset(id="159a4023-a4a9-4a10-ba5e-181ee3d57024")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="159a4023-a4a9-4a10-ba5e-181ee3d57024")`, then pass it as `input_assets={"file": "159a4023-a4a9-4a10-ba5e-181ee3d57024"}`. - From Python: `ouro.files.retrieve("159a4023-a4a9-4a10-ba5e-181ee3d57024")`