Th2H5Au2
Alexandria ALEXAlex-ID: agm007139461 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1509_spg8
ThAu3 Th4H15
2024-01-27 16:30:33.858123
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007139461).
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 agm007139461
data_agm007139461
_cell_length_a 8.61577
_cell_length_b 8.61577
_cell_length_c 6.82657
_cell_angle_alpha 90.84448
_cell_angle_beta 90.84448
_cell_angle_gamma 29.11458
_cell_volume 246.53261
_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 0.60581 0.60581 0.14247 1.00000
Th2 Th 0.34733 0.34733 0.91782 1.00000
Th3 Th 0.13750 0.13750 0.64134 1.00000
Th4 Th 0.92310 0.92310 0.35427 1.00000
H1 H 0.14824 0.65987 0.65256 1.00000
H2 H 0.27933 0.81989 0.39594 1.00000
H3 H 0.65987 0.14824 0.65256 1.00000
H4 H 0.81989 0.27933 0.39594 1.00000
H5 H 0.19876 0.19876 0.96177 1.00000
H6 H 0.84687 0.84687 0.06216 1.00000
H7 H 0.64678 0.64678 0.81574 1.00000
H8 H 0.45909 0.45909 0.18957 1.00000
H9 H 0.92912 0.43492 0.36998 1.00000
H10 H 0.43492 0.92912 0.36998 1.00000
Au1 Au 0.00270 0.00270 0.94527 1.00000
Au2 Au 0.49980 0.49980 0.66155 1.00000
Au3 Au 0.28457 0.28457 0.33008 1.00000
Au4 Au 0.77648 0.77648 0.64098 1.00000
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