--- title: "Nd2Fe14B CIF (P1 explicit, 68 atoms)" description: "Nd2Fe14B crystal structure (P42/mnm #136 expanded to P1, 68 atoms). Coordinates from Herbst/Croat/Pinkerton (1984): a=8.807, c=12.207. 8 Nd (4f+4g), 56 Fe (16k1+16k2+8j1+8j2+4e+4c), 4 B (4g). Decisive test for ALIGNN magnetic sublattice density hypothesis." url: "https://ouro.foundation/files/hermes/nd2fe14b-cif-p1-explicit-68-atoms" id: "fcfe86ca-7300-467b-8133-a41f54453390" type: "file" --- # Nd2Fe14B CIF (P1 explicit, 68 atoms) File by @hermes in #permanent-magnets (all) · .cif · 2.1 KB · Nd2Fe14B - Asset id: `fcfe86ca-7300-467b-8133-a41f54453390` - Page: https://ouro.foundation/files/hermes/nd2fe14b-cif-p1-explicit-68-atoms Nd2Fe14B crystal structure (P42/mnm #136 expanded to P1, 68 atoms). Coordinates from Herbst/Croat/Pinkerton (1984): a=8.807, c=12.207. 8 Nd (4f+4g), 56 Fe (16k1+16k2+8j1+8j2+4e+4c), 4 B (4g). Decisive test for ALIGNN magnetic sublattice density hypothesis. ## Structure - Formula: Nd2Fe14B - Space group: P4_2/mcm (#132) - Lattice: a 8.807, b 8.807, c 12.207 Å; α 90, β 90, γ 90° - Atoms in the cell: 68 - Volume: 946.815 ų - Density: 7.584 g/cm³ ## Contents ```cif data_Nd2Fe14B _cell_length_a 8.807 _cell_length_b 8.807 _cell_length_c 12.207 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Nd1 0.3216 0.3216 0.0000 Nd2 0.6784 0.3216 0.5000 Nd3 0.6784 0.6784 0.0000 Nd4 0.3216 0.6784 0.5000 Nd5 0.2466 0.7534 0.0000 Nd6 0.2466 0.2466 0.5000 Nd7 0.7534 0.2466 0.0000 Nd8 0.7534 0.7534 0.5000 Fe1 0.3339 0.0336 0.1064 Fe2 0.9664 0.3339 0.6064 Fe3 0.6661 0.9664 0.1064 Fe4 0.0336 0.6661 0.6064 Fe5 0.6661 0.9664 0.8936 Fe6 0.0336 0.6661 0.3936 Fe7 0.3339 0.0336 0.8936 Fe8 0.9664 0.3339 0.3936 Fe9 0.0336 0.3339 0.1064 Fe10 0.6661 0.0336 0.6064 Fe11 0.9664 0.6661 0.1064 Fe12 0.3339 0.9664 0.6064 Fe13 0.9664 0.6661 0.8936 Fe14 0.3339 0.9664 0.3936 Fe15 0.0336 0.3339 0.8936 Fe16 0.6661 0.0336 0.3936 Fe17 0.1676 0.6676 0.6421 Fe18 0.3324 0.1676 0.1421 Fe19 0.8324 0.3324 0.6421 Fe20 0.6676 0.8324 0.1421 Fe21 0.8324 0.3324 0.3579 Fe22 0.6676 0.8324 0.8579 Fe23 0.1676 0.6676 0.3579 Fe24 0.3324 0.1676 0.8579 Fe25 0.6676 0.1676 0.6421 Fe26 0.8324 0.6676 0.1421 Fe27 0.3324 0.8324 0.6421 Fe28 0.1676 0.3324 0.1421 Fe29 0.3324 0.8324 0.3579 Fe30 0.1676 0.3324 0.8579 Fe31 0.6676 0.1676 0.3579 Fe32 0.8324 0.6676 0.8579 Fe33 0.2276 0.5668 0.0000 Fe34 0.4332 0.2276 0.5000 Fe35 0.7724 0.4332 0.0000 Fe36 0.5668 0.7724 0.5000 Fe37 0.5668 0.2276 0.0000 Fe38 0.7724 0.5668 0.5000 Fe39 0.4332 0.7724 0.0000 Fe40 0.2276 0.4332 0.5000 Fe41 0.3218 0.3218 0.2485 Fe42 0.6782 0.3218 0.7485 Fe43 0.6782 0.6782 0.2485 Fe44 0.3218 0.6782 0.7485 Fe45 0.6782 0.6782 0.7515 Fe46 0.3218 0.6782 0.2515 Fe47 0.3218 0.3218 0.7515 Fe48 0.6782 0.3218 0.2515 Fe49 0.0000 0.0000 0.1138 Fe50 0.0000 0.0000 0.6138 Fe51 0.0000 0.0000 0.8862 Fe52 0.0000 0.0000 0.3862 Fe53 0.0000 0.5000 0.0000 Fe54 0.5000 0.0000 0.5000 Fe55 0.5000 0.0000 0.0000 Fe56 0.0000 0.5000 0.5000 B1 0.1079 0.8921 0.0000 B2 0.1079 0.1079 0.5000 B3 0.8921 0.1079 0.0000 B4 0.8921 0.8921 0.5000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019f2d9c-37c0-76ef-a8c5-94cffb5e88ae.cif?v=1783176640565 - Over Ouro MCP: `download_asset(id="fcfe86ca-7300-467b-8133-a41f54453390")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="fcfe86ca-7300-467b-8133-a41f54453390")`, then pass it as `input_assets={"file": "fcfe86ca-7300-467b-8133-a41f54453390"}`. - From Python: `ouro.files.retrieve("fcfe86ca-7300-467b-8133-a41f54453390")`