Cs2GaSe
Alexandria ALEXAlex-ID: agm005498799 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_317_spg122
CsGa7 Cs2Se Cs3GaSe3
2023-03-18 23:08:17.985035
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005498799).
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 agm005498799
data_agm005498799
_cell_length_a 10.07212
_cell_length_b 10.07212
_cell_length_c 10.07212
_cell_angle_alpha 94.09098
_cell_angle_beta 94.09098
_cell_angle_gamma 149.01688
_cell_volume 506.89390
_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
Cs1 Cs 0.62500 0.93067 0.80567 1.00000
Cs2 Cs 0.12500 0.81933 0.19433 1.00000
Cs3 Cs 0.06933 0.87500 0.69433 1.00000
Cs4 Cs 0.18067 0.37500 0.30567 1.00000
Ga1 Ga 0.50000 0.50000 0.00000 1.00000
Ga2 Ga 0.75000 0.25000 0.50000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
Se2 Se 0.25000 0.75000 0.50000 1.00000
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