W21S8
Alexandria ALEXAlex-ID: agm005284852 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
A8B21_2_spg87
WS2 W
2023-05-12 16:12:49.062045
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284852).
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 agm005284852
data_agm005284852
_cell_length_a 11.98133
_cell_length_b 11.98133
_cell_length_c 11.98133
_cell_angle_alpha 90.96157
_cell_angle_beta 90.96157
_cell_angle_gamma 165.11345
_cell_volume 438.14111
_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
W1 W 0.34972 0.56242 0.91214 1.00000
W2 W 0.65028 0.43758 0.08786 1.00000
W3 W 0.56242 0.65028 0.21270 1.00000
W4 W 0.43758 0.34972 0.78730 1.00000
W5 W 0.00875 0.72287 0.73161 1.00000
W6 W 0.99125 0.27713 0.26839 1.00000
W7 W 0.72287 0.99125 0.71412 1.00000
W8 W 0.27713 0.00875 0.28588 1.00000
W9 W 0.18701 0.79770 0.98471 1.00000
W10 W 0.81299 0.20230 0.01529 1.00000
W11 W 0.79770 0.81299 0.61069 1.00000
W12 W 0.20230 0.18701 0.38931 1.00000
W13 W 0.44632 0.92407 0.37039 1.00000
W14 W 0.55368 0.07593 0.62961 1.00000
W15 W 0.92407 0.55368 0.47775 1.00000
W16 W 0.07593 0.44632 0.52225 1.00000
W17 W 0.19967 0.62155 0.82122 1.00000
W18 W 0.80033 0.37845 0.17878 1.00000
W19 W 0.62155 0.80033 0.42187 1.00000
W20 W 0.37845 0.19967 0.57813 1.00000
W21 W 0.00000 0.00000 0.00000 1.00000
S1 S 0.05668 0.86313 0.91981 1.00000
S2 S 0.94332 0.13687 0.08019 1.00000
S3 S 0.86313 0.94332 0.80646 1.00000
S4 S 0.13687 0.05668 0.19354 1.00000
S5 S 0.37755 0.79284 0.17039 1.00000
S6 S 0.62245 0.20716 0.82961 1.00000
S7 S 0.79284 0.62245 0.41530 1.00000
S8 S 0.20716 0.37755 0.58470 1.00000
