GaCuH4
Alexandria ALEXAlex-ID: agm007485457 · 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
ABC4_3425_spg9
CuH4 Ga2Cu GaH6
2024-02-09 08:26:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007485457).
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 agm007485457
data_agm007485457
_cell_length_a 6.90547
_cell_length_b 6.69659
_cell_length_c 4.72404
_cell_angle_alpha 98.15969
_cell_angle_beta 98.10600
_cell_angle_gamma 140.31917
_cell_volume 126.79083
_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
Ga1 Ga 0.84870 0.87393 0.06033 1.00000
Ga2 Ga 0.23750 0.75008 0.48005 1.00000
Cu1 Cu 0.90569 0.52901 0.87717 1.00000
Cu2 Cu 0.24619 0.48518 0.03322 1.00000
H1 H 0.87389 0.51520 0.21972 1.00000
H2 H 0.45241 0.73070 0.40429 1.00000
H3 H 0.13401 0.55420 0.74420 1.00000
H4 H 0.44546 0.48015 0.90262 1.00000
H5 H 0.49143 0.14766 0.64705 1.00000
H6 H 0.05271 0.04959 0.41513 1.00000
H7 H 0.85851 0.08950 0.90567 1.00000
H8 H 0.95351 0.79479 0.81055 1.00000
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