Th2Fe5B4
Alexandria ALEXAlex-ID: agm005659898 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_151_spg12
Th2Fe7 Th7Fe3 Th(FeB)4
2023-06-24 05:40:29.790773
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659898).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005659898
data_agm005659898
_cell_length_a 5.12367
_cell_length_b 5.60196
_cell_length_c 6.08958
_cell_angle_alpha 70.12429
_cell_angle_beta 65.12375
_cell_angle_gamma 62.76538
_cell_volume 138.61459
_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
Th1 Th 0.27606 0.79308 0.65439 1.00000
Th2 Th 0.72394 0.20692 0.34561 1.00000
Fe1 Fe 0.17731 0.27347 0.86748 1.00000
Fe2 Fe 0.82269 0.72653 0.13252 1.00000
Fe3 Fe 0.00000 0.50000 0.50000 1.00000
Fe4 Fe 0.68149 0.27385 0.86754 1.00000
Fe5 Fe 0.31851 0.72615 0.13246 1.00000
B1 B 0.40153 0.05299 0.14373 1.00000
B2 B 0.59847 0.94701 0.85627 1.00000
B3 B 0.77123 0.60574 0.85173 1.00000
B4 B 0.22877 0.39426 0.14827 1.00000
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