HWCl6
Alexandria ALEXAlex-ID: agm005802149 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_653_spg5
WCl4 WCl6 HCl
2023-07-10 19:18:10.435901
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802149).
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 agm005802149
data_agm005802149
_cell_length_a 8.41699
_cell_length_b 8.41699
_cell_length_c 9.10617
_cell_angle_alpha 109.34465
_cell_angle_beta 101.85839
_cell_angle_gamma 114.79089
_cell_volume 505.98493
_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
H1 H 0.86995 0.26170 0.93552 1.00000
H2 H 0.32618 0.93443 0.06448 1.00000
W1 W 0.02195 0.02159 0.50149 1.00000
W2 W 0.52010 0.52046 0.49851 1.00000
Cl1 Cl 0.22234 0.76020 0.93423 1.00000
Cl2 Cl 0.82598 0.28811 0.06577 1.00000
Cl3 Cl 0.85348 0.72998 0.54057 1.00000
Cl4 Cl 0.18941 0.31291 0.45943 1.00000
Cl5 Cl 0.89101 0.18361 0.64459 1.00000
Cl6 Cl 0.15350 0.86660 0.36106 1.00000
Cl7 Cl 0.50554 0.79244 0.63894 1.00000
Cl8 Cl 0.53901 0.24642 0.35541 1.00000
Cl9 Cl 0.77356 0.89092 0.24981 1.00000
Cl10 Cl 0.26628 0.15866 0.75807 1.00000
Cl11 Cl 0.64111 0.52375 0.75019 1.00000
Cl12 Cl 0.40060 0.50821 0.24193 1.00000
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