ThAl(CuH4)2
Alexandria ALEXAlex-ID: agm007304571 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_312_spg164
AlCu3 AlH9 Th4H15 CuH4
2024-02-09 03:16:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007304571).
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 agm007304571
data_agm007304571
_cell_length_a 4.47659
_cell_length_b 4.47659
_cell_length_c 6.42699
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 111.54066
_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 0.00000 0.00000 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.66667 0.33333 0.23735 1.00000
Cu2 Cu 0.33333 0.66667 0.76265 1.00000
H1 H 0.70371 0.69105 0.81629 1.00000
H2 H 0.30895 0.01266 0.81629 1.00000
H3 H 0.98734 0.29629 0.81629 1.00000
H4 H 0.29629 0.30895 0.18371 1.00000
H5 H 0.69105 0.98734 0.18371 1.00000
H6 H 0.01266 0.70371 0.18371 1.00000
H7 H 0.66667 0.33333 0.49541 1.00000
H8 H 0.33333 0.66667 0.50459 1.00000
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