SrP2WS8
Alexandria ALEXAlex-ID: agm004883239 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_757_spg148
P2S5 SrPS3 P2S7 WS2
2023-01-06 17:26:29.190215
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004883239).
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 agm004883239
data_agm004883239
_cell_length_a 5.90496
_cell_length_b 5.90496
_cell_length_c 9.17034
_cell_angle_alpha 71.21851
_cell_angle_beta 71.21851
_cell_angle_gamma 60.00000
_cell_volume 257.06990
_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
Sr1 Sr 0.50000 0.50000 0.50000 1.00000
P1 P 0.25452 0.25452 0.23644 1.00000
P2 P 0.74548 0.74548 0.76356 1.00000
W1 W 0.00000 0.00000 0.00000 1.00000
S1 S 0.17615 0.17615 0.47156 1.00000
S2 S 0.61753 0.28337 0.16616 1.00000
S3 S 0.82385 0.82385 0.52844 1.00000
S4 S 0.93295 0.61753 0.16616 1.00000
S5 S 0.06705 0.38247 0.83384 1.00000
S6 S 0.28337 0.93295 0.16616 1.00000
S7 S 0.71663 0.06705 0.83384 1.00000
S8 S 0.38247 0.71663 0.83384 1.00000
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