Ta2WS6
Alexandria ALEXAlex-ID: agm005757197 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1810_spg12
WS2 TaS2
2023-07-09 17:26:16.788776
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757197).
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 agm005757197
data_agm005757197
_cell_length_a 3.34754
_cell_length_b 7.66384
_cell_length_c 8.48432
_cell_angle_alpha 114.17785
_cell_angle_beta 101.37782
_cell_angle_gamma 90.00000
_cell_volume 193.87263
_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
Ta1 Ta 0.84834 0.69700 0.69668 1.00000
Ta2 Ta 0.15166 0.30300 0.30332 1.00000
W1 W 0.50000 0.00000 0.00000 1.00000
S1 S 0.33853 0.91894 0.67705 1.00000
S2 S 0.99795 0.23559 0.99590 1.00000
S3 S 0.67627 0.55966 0.35255 1.00000
S4 S 0.00205 0.76441 0.00410 1.00000
S5 S 0.66147 0.08106 0.32295 1.00000
S6 S 0.32373 0.44034 0.64745 1.00000
获取直接链接