Cs2PaSbS6
Alexandria ALEXAlex-ID: agm004959871 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_394_spg166
Cs3PaS8 Cs2Sb4S7 CsPaS3
2022-08-03 01:26:23.722815
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004959871).
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 agm004959871
data_agm004959871
_cell_length_a 7.50326
_cell_length_b 7.50326
_cell_length_c 13.01821
_cell_angle_alpha 73.25077
_cell_angle_beta 73.25077
_cell_angle_gamma 60.00000
_cell_volume 598.54736
_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 0.87264 0.87264 0.38208 1.00000
Cs2 Cs 0.12736 0.12736 0.61792 1.00000
Cs3 Cs 0.71010 0.71010 0.86969 1.00000
Cs4 Cs 0.28990 0.28990 0.13031 1.00000
Pa1 Pa 0.58943 0.58943 0.23171 1.00000
Pa2 Pa 0.41057 0.41057 0.76829 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Sb2 Sb 0.50000 0.50000 0.50000 1.00000
S1 S 0.85165 0.38676 0.37483 1.00000
S2 S 0.38676 0.85165 0.37483 1.00000
S3 S 0.38676 0.38676 0.37483 1.00000
S4 S 0.14835 0.61324 0.62517 1.00000
S5 S 0.61324 0.14835 0.62517 1.00000
S6 S 0.61324 0.61324 0.62517 1.00000
S7 S 0.71732 0.20206 0.87856 1.00000
S8 S 0.20206 0.71732 0.87856 1.00000
S9 S 0.20206 0.20206 0.87856 1.00000
S10 S 0.28268 0.79794 0.12144 1.00000
S11 S 0.79794 0.28268 0.12144 1.00000
S12 S 0.79794 0.79794 0.12144 1.00000
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