ThAl2HgH8
Alexandria ALEXAlex-ID: agm007479620 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1308_spg12
AlH3 Th4H15 Hg Al
2024-02-08 17:56:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007479620).
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 agm007479620
data_agm007479620
_cell_length_a 3.94514
_cell_length_b 4.49774
_cell_length_c 7.51391
_cell_angle_alpha 92.12350
_cell_angle_beta 115.90729
_cell_angle_gamma 94.03689
_cell_volume 119.28971
_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 0.50000 0.00000 0.50000 1.00000
Al1 Al 0.43766 0.54814 0.80756 1.00000
Al2 Al 0.56234 0.45186 0.19244 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
H1 H 0.81264 0.79379 0.31358 1.00000
H2 H 0.79157 0.45021 0.04209 1.00000
H3 H 0.18736 0.20621 0.68642 1.00000
H4 H 0.20843 0.54979 0.95791 1.00000
H5 H 0.65471 0.49489 0.64988 1.00000
H6 H 0.34529 0.50511 0.35012 1.00000
H7 H 0.12642 0.76084 0.62695 1.00000
H8 H 0.87358 0.23916 0.37305 1.00000
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