Th5AlSe4
Alexandria ALEXAlex-ID: agm006127013 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_62_spg12
Th2Al ThAl2 ThSe
2023-10-10 16:46:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006127013).
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 agm006127013
data_agm006127013
_cell_length_a 4.33082
_cell_length_b 7.29285
_cell_length_c 9.49034
_cell_angle_alpha 73.84929
_cell_angle_beta 76.81066
_cell_angle_gamma 72.72718
_cell_volume 271.44394
_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 0.19637 0.90912 0.69814 1.00000
Th2 Th 0.80363 0.09088 0.30186 1.00000
Th3 Th 0.39876 0.30210 0.90039 1.00000
Th4 Th 0.00000 0.50000 0.50000 1.00000
Th5 Th 0.60124 0.69790 0.09961 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.59699 0.20615 0.59987 1.00000
Se2 Se 0.20174 0.39263 0.20389 1.00000
Se3 Se 0.79826 0.60737 0.79611 1.00000
Se4 Se 0.40301 0.79385 0.40013 1.00000
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