Th3AlFe8
Alexandria ALEXAlex-ID: agm005993926 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_29_spg160
Th2Fe7 ThAlFe
2023-09-07 17:50:00.268369
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005993926).
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 agm005993926
data_agm005993926
_cell_length_a 5.12807
_cell_length_b 5.12807
_cell_length_c 8.90830
_cell_angle_alpha 73.27219
_cell_angle_beta 73.27219
_cell_angle_gamma 60.00001
_cell_volume 191.34490
_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 0.37548 0.37548 0.87357 1.00000
Th2 Th 0.99560 0.99560 0.01320 1.00000
Th3 Th 0.50330 0.50330 0.49009 1.00000
Al1 Al 0.87222 0.87222 0.38333 1.00000
Fe1 Fe 0.93218 0.43579 0.19624 1.00000
Fe2 Fe 0.44490 0.93945 0.67620 1.00000
Fe3 Fe 0.43579 0.43579 0.19624 1.00000
Fe4 Fe 0.93945 0.93945 0.67620 1.00000
Fe5 Fe 0.18800 0.18800 0.43599 1.00000
Fe6 Fe 0.68783 0.68783 0.93650 1.00000
Fe7 Fe 0.43579 0.93218 0.19624 1.00000
Fe8 Fe 0.93945 0.44490 0.67620 1.00000
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