Cs4As2S5
Alexandria ALEXAlex-ID: agm005657124 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_670_spg8
Cs3AsS4 Cs3AsS3 As
2023-06-24 08:36:54.812566
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657124).
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 agm005657124
data_agm005657124
_cell_length_a 7.11931
_cell_length_b 7.11931
_cell_length_c 9.59271
_cell_angle_alpha 78.46178
_cell_angle_beta 78.46178
_cell_angle_gamma 69.09923
_cell_volume 440.61262
_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 0.92900 0.92900 0.07122 1.00000
Cs2 Cs 0.07699 0.07699 0.49879 1.00000
Cs3 Cs 0.35987 0.35987 0.11318 1.00000
Cs4 Cs 0.68972 0.68972 0.81816 1.00000
As1 As 0.35489 0.35489 0.70770 1.00000
As2 As 0.60538 0.60538 0.33814 1.00000
S1 S 0.22160 0.66539 0.77427 1.00000
S2 S 0.83597 0.40327 0.18847 1.00000
S3 S 0.40327 0.83597 0.18847 1.00000
S4 S 0.66539 0.22160 0.77427 1.00000
S5 S 0.40098 0.40098 0.45607 1.00000
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