CsPSO2
Alexandria ALEXAlex-ID: agm005228926 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_2101_spg2
CsPS3 CsPO3
2023-05-08 09:07:58.994471
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228926).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005228926
data_agm005228926
_cell_length_a 7.89180
_cell_length_b 8.15183
_cell_length_c 8.78340
_cell_angle_alpha 83.35888
_cell_angle_beta 65.51540
_cell_angle_gamma 74.95198
_cell_volume 496.59023
_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 0.34336 0.64039 0.83126 1.00000
Cs2 Cs 0.65664 0.35961 0.16874 1.00000
Cs3 Cs 0.86523 0.83383 0.35899 1.00000
Cs4 Cs 0.13477 0.16617 0.64101 1.00000
P1 P 0.78175 0.80047 0.91632 1.00000
P2 P 0.21825 0.19953 0.08368 1.00000
P3 P 0.57224 0.08976 0.76777 1.00000
P4 P 0.42776 0.91024 0.23223 1.00000
S1 S 0.84475 0.61213 0.76510 1.00000
S2 S 0.15525 0.38787 0.23490 1.00000
S3 S 0.67871 0.25218 0.59112 1.00000
S4 S 0.32129 0.74782 0.40888 1.00000
O1 O 0.91786 0.80656 0.99263 1.00000
O2 O 0.08214 0.19344 0.00737 1.00000
O3 O 0.52460 0.03057 0.26314 1.00000
O4 O 0.47540 0.96943 0.73686 1.00000
O5 O 0.25345 0.01317 0.17627 1.00000
O6 O 0.74655 0.98683 0.82373 1.00000
O7 O 0.43325 0.20072 0.93936 1.00000
O8 O 0.56675 0.79928 0.06064 1.00000
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