Ga2H4Cl3
Alexandria ALEXAlex-ID: agm005666309 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_1024_spg12
GaH4Cl GaCl2
2023-06-30 20:31:32.169111
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005666309).
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 agm005666309
data_agm005666309
_cell_length_a 4.16875
_cell_length_b 6.39243
_cell_length_c 10.36328
_cell_angle_alpha 60.57461
_cell_angle_beta 78.39654
_cell_angle_gamma 70.96961
_cell_volume 227.11131
_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 0.80271 0.31105 0.08353 1.00000
Ga2 Ga 0.19729 0.68895 0.91647 1.00000
H1 H 0.29049 0.37683 0.04219 1.00000
H2 H 0.03099 0.45116 0.48686 1.00000
H3 H 0.96901 0.54884 0.51314 1.00000
H4 H 0.70951 0.62317 0.95781 1.00000
Cl1 Cl 0.73101 0.22367 0.31432 1.00000
Cl2 Cl 0.00000 0.00000 0.00000 1.00000
Cl3 Cl 0.26899 0.77633 0.68568 1.00000
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