Zn4P2Cl3
Alexandria ALEXAlex-ID: agm005649925 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_1246_spg15
Zn3P2 ZnP2 ZnCl2
2023-06-28 00:09:59.613268
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649925).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005649925
data_agm005649925
_cell_length_a 7.76020
_cell_length_b 7.68673
_cell_length_c 8.73696
_cell_angle_alpha 116.09750
_cell_angle_beta 83.86382
_cell_angle_gamma 90.00009
_cell_volume 464.70311
_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 0.51580 0.75602 0.87819 1.00000
Zn2 Zn 0.98420 0.87782 0.12181 1.00000
Zn3 Zn 0.48420 0.24398 0.12181 1.00000
Zn4 Zn 0.01580 0.12218 0.87819 1.00000
Zn5 Zn 0.73438 0.66241 0.32046 1.00000
Zn6 Zn 0.76562 0.34196 0.67955 1.00000
Zn7 Zn 0.26562 0.33759 0.67954 1.00000
Zn8 Zn 0.23438 0.65804 0.32045 1.00000
P1 P 0.48128 0.52912 0.37152 1.00000
P2 P 0.01872 0.15760 0.62848 1.00000
P3 P 0.51872 0.47087 0.62848 1.00000
P4 P 0.98128 0.84240 0.37152 1.00000
Cl1 Cl 0.10997 0.80560 0.84035 1.00000
Cl2 Cl 0.39003 0.96525 0.15966 1.00000
Cl3 Cl 0.89003 0.19440 0.15965 1.00000
Cl4 Cl 0.60997 0.03475 0.84034 1.00000
Cl5 Cl 0.75000 0.62947 1.00000 1.00000
Cl6 Cl 0.25000 0.37053 0.00000 1.00000
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