ZnS
Alexandria ALEXAlex-ID: agm005253293 · 空间群: P3m1 (#156)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_1902_spg156
ZnS
2023-05-10 06:08:45.964921
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005253293).
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 agm005253293
data_agm005253293
_cell_length_a 3.82621
_cell_length_b 3.82621
_cell_length_c 39.15238
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 496.39407
_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
Zn1 Zn 0.00000 0.00000 0.81934 1.00000
Zn2 Zn 0.33333 0.66667 0.65456 1.00000
Zn3 Zn 0.33333 0.66667 0.25122 1.00000
Zn4 Zn 0.00000 0.00000 0.33187 1.00000
Zn5 Zn 0.00000 0.00000 0.57381 1.00000
Zn6 Zn 0.00000 0.00000 0.17059 1.00000
Zn7 Zn 0.66667 0.33333 0.41245 1.00000
Zn8 Zn 0.66667 0.33333 0.08994 1.00000
Zn9 Zn 0.66667 0.33333 0.73519 1.00000
Zn10 Zn 0.33333 0.66667 0.86824 1.00000
Zn11 Zn 0.33333 0.66667 0.49308 1.00000
Zn12 Zn 0.33333 0.66667 0.00887 1.00000
S1 S 0.00000 0.00000 0.23095 1.00000
S2 S 0.66667 0.33333 0.47286 1.00000
S3 S 0.33333 0.66667 0.71493 1.00000
S4 S 0.00000 0.00000 0.63431 1.00000
S5 S 0.00000 0.00000 0.98995 1.00000
S6 S 0.66667 0.33333 0.15044 1.00000
S7 S 0.33333 0.66667 0.31168 1.00000
S8 S 0.33333 0.66667 0.92450 1.00000
S9 S 0.33333 0.66667 0.07002 1.00000
S10 S 0.00000 0.00000 0.39224 1.00000
S11 S 0.33333 0.66667 0.55347 1.00000
S12 S 0.66667 0.33333 0.79549 1.00000
