GaH2I3
Alexandria ALEXAlex-ID: agm005666435 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2005_spg15
H9I GaI3 GaI2
2023-07-12 15:29:08.442171
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005666435).
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 agm005666435
data_agm005666435
_cell_length_a 8.32010
_cell_length_b 8.32010
_cell_length_c 7.98969
_cell_angle_alpha 70.56369
_cell_angle_beta 70.56369
_cell_angle_gamma 102.88574
_cell_volume 455.88760
_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 0.08373 0.91627 0.25000 1.00000
Ga2 Ga 0.91627 0.08373 0.75000 1.00000
H1 H 0.63347 0.67292 0.14468 1.00000
H2 H 0.67292 0.63347 0.64468 1.00000
H3 H 0.32708 0.36653 0.35532 1.00000
H4 H 0.36653 0.32708 0.85532 1.00000
I1 I 0.63335 0.36665 0.75000 1.00000
I2 I 0.36665 0.63335 0.25000 1.00000
I3 I 0.11945 0.29314 0.96320 1.00000
I4 I 0.70686 0.88055 0.53680 1.00000
I5 I 0.29314 0.11945 0.46320 1.00000
I6 I 0.88055 0.70686 0.03680 1.00000
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