Th2Al6SiH
Alexandria ALEXAlex-ID: agm007643665 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_651_spg1
ThAl3 ThSiH Al
2024-03-06 00:47:42.434002
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007643665).
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 agm007643665
data_agm007643665
_cell_length_a 5.69159
_cell_length_b 5.82948
_cell_length_c 6.80245
_cell_angle_alpha 107.12537
_cell_angle_beta 115.88177
_cell_angle_gamma 90.43609
_cell_volume 191.60884
_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 0.64046 0.27140 0.30367 1.00000
Th2 Th 0.34429 0.74645 0.71348 1.00000
Al1 Al 0.14843 0.28994 0.83037 1.00000
Al2 Al 0.76850 0.86712 0.56920 1.00000
Al3 Al 0.32120 0.71562 0.18931 1.00000
Al4 Al 0.66411 0.29957 0.82847 1.00000
Al5 Al 0.21542 0.15611 0.44907 1.00000
Al6 Al 0.84371 0.72471 0.19594 1.00000
Si1 Si 0.99775 0.99913 0.00721 1.00000
H1 H 0.05591 0.43009 0.41306 1.00000
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