Fe12BH6
Alexandria ALEXAlex-ID: agm007347676 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_104_spg2
Fe2B Fe FeH
2024-06-24 12:01:57.770898
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007347676).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
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# CIF generated by HEAS from Alexandria entry agm007347676
data_agm007347676
_cell_length_a 5.36936
_cell_length_b 5.73965
_cell_length_c 6.42854
_cell_angle_alpha 62.79567
_cell_angle_beta 68.43670
_cell_angle_gamma 74.71480
_cell_volume 162.77080
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 Fe 0.68956 0.77637 0.58259 1.00000
Fe2 Fe 0.33839 0.69979 0.40432 1.00000
Fe3 Fe 0.69283 0.53283 0.07139 1.00000
Fe4 Fe 0.31044 0.22363 0.41741 1.00000
Fe5 Fe 0.66161 0.30021 0.59568 1.00000
Fe6 Fe 0.30717 0.46717 0.92861 1.00000
Fe7 Fe 0.01458 0.36528 0.74625 1.00000
Fe8 Fe 0.02301 0.10730 0.24849 1.00000
Fe9 Fe 0.61328 0.06910 0.08441 1.00000
Fe10 Fe 0.98542 0.63472 0.25375 1.00000
Fe11 Fe 0.97699 0.89270 0.75151 1.00000
Fe12 Fe 0.38672 0.93090 0.91559 1.00000
B1 B 0.00000 0.00000 0.00000 1.00000
H1 H 0.66329 0.42058 0.82777 1.00000
H2 H 0.51266 0.06506 0.61016 1.00000
H3 H 0.15613 0.62173 0.70035 1.00000
H4 H 0.33671 0.57942 0.17223 1.00000
H5 H 0.48734 0.93494 0.38984 1.00000
H6 H 0.84387 0.37827 0.29965 1.00000
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