GaH7Cl2
Alexandria ALEXAlex-ID: agm006201082 · 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
AB2C7_1304_spg1
H3Cl GaH4Cl
2023-11-01 10:47:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201082).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm006201082
data_agm006201082
_cell_length_a 6.67319
_cell_length_b 6.56377
_cell_length_c 6.53304
_cell_angle_alpha 128.43477
_cell_angle_beta 46.61307
_cell_angle_gamma 125.72132
_cell_volume 156.59251
_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
H1 H 0.77544 0.52955 0.32506 1.00000
H2 H 0.97579 0.97194 0.70430 1.00000
H3 H 0.42029 0.42156 0.74852 1.00000
H4 H 0.31364 0.40902 0.90105 1.00000
H5 H 0.40068 0.90275 0.68750 1.00000
H6 H 0.82268 0.96285 0.83241 1.00000
H7 H 0.89459 0.44938 0.76875 1.00000
Ga1 Ga 0.85562 0.59867 0.08687 1.00000
Cl1 Cl 0.25969 0.97774 0.04705 1.00000
Cl2 Cl 0.51397 0.83393 0.36667 1.00000
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