Cs2AcGaS4
Alexandria ALEXAlex-ID: agm004766321 · 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
ABC2D4_272_spg15
CsGaS2 CsAcS2
2023-02-08 02:14:46.086999
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004766321).
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 agm004766321
data_agm004766321
_cell_length_a 8.74570
_cell_length_b 8.74570
_cell_length_c 8.99224
_cell_angle_alpha 113.59484
_cell_angle_beta 113.59494
_cell_angle_gamma 92.70352
_cell_volume 559.70931
_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 0.50000 0.00000 0.00000 1.00000
Cs2 Cs 0.50000 0.00000 0.50000 1.00000
Cs3 Cs 0.00000 0.00000 0.50000 1.00000
Cs4 Cs 0.50000 0.50000 1.00000 1.00000
Ac1 Ac 0.00000 0.50000 0.00001 1.00000
Ac2 Ac 1.00000 0.50000 0.49999 1.00000
Ga1 Ga 0.50000 0.50000 0.50000 1.00000
Ga2 Ga 0.99999 0.00000 1.00000 1.00000
S1 S 0.17494 0.71547 0.90568 1.00000
S2 S 0.78453 0.32506 0.59432 1.00000
S3 S 0.21547 0.67493 0.40567 1.00000
S4 S 0.82507 0.28453 0.09433 1.00000
S5 S 0.84674 0.82903 0.03904 1.00000
S6 S 0.67097 0.65326 0.46096 1.00000
S7 S 0.32903 0.34675 0.53904 1.00000
S8 S 0.15325 0.17097 0.96096 1.00000
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