ZnAsCl
Alexandria ALEXAlex-ID: agm005682020 · 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
ABC_2449_spg2
ZnAs2 ZnCl2
2023-06-19 08:47:03.106127
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682020).
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
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# CIF generated by HEAS from Alexandria entry agm005682020
data_agm005682020
_cell_length_a 3.80991
_cell_length_b 3.90895
_cell_length_c 12.20951
_cell_angle_alpha 111.44576
_cell_angle_beta 89.99904
_cell_angle_gamma 119.17444
_cell_volume 144.17661
_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 0.78985 0.57977 0.78041 1.00000
Zn2 Zn 0.21015 0.42023 0.21959 1.00000
As1 As 0.35166 0.70328 0.06571 1.00000
As2 As 0.64834 0.29672 0.93429 1.00000
Cl1 Cl 0.98267 0.96528 0.66331 1.00000
Cl2 Cl 0.01733 0.03472 0.33669 1.00000
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