ThCu2H4Au
Alexandria ALEXAlex-ID: agm007491073 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_44_spg5
CuH4 Th4H15 Th14Au51 Cu
2025-05-26 22:15:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007491073).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007491073
data_agm007491073
_cell_length_a 4.64662
_cell_length_b 4.28201
_cell_length_c 5.26072
_cell_angle_alpha 111.02282
_cell_angle_beta 108.38449
_cell_angle_gamma 94.39115
_cell_volume 90.56651
_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 0.58120 0.03256 0.13241 1.00000
Cu1 Cu 0.95558 0.44742 0.92006 1.00000
Cu2 Cu 0.91498 0.78817 0.60973 1.00000
H1 H 0.33405 0.49942 0.11486 1.00000
H2 H 0.66875 0.06057 0.64649 1.00000
H3 H 0.02559 0.87962 0.98685 1.00000
H4 H 0.82980 0.58855 0.22481 1.00000
Au1 Au 0.30301 0.31663 0.59070 1.00000
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