CsZnIn2Cl5
Alexandria ALEXAlex-ID: agm005176740 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_41_spg140
CsZnInCl4 InCl
2023-01-19 23:59:55.267367
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005176740).
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 agm005176740
data_agm005176740
_cell_length_a 8.73841
_cell_length_b 8.73841
_cell_length_c 9.61183
_cell_angle_alpha 117.03698
_cell_angle_beta 117.03698
_cell_angle_gamma 90.00000
_cell_volume 562.20472
_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
Cs1 Cs 0.25000 0.25000 0.50000 1.00000
Cs2 Cs 0.75000 0.75000 0.50000 1.00000
Zn1 Zn 0.25000 0.75000 0.50000 1.00000
Zn2 Zn 0.75000 0.25000 0.50000 1.00000
In1 In 0.17342 0.32658 0.00000 1.00000
In2 In 0.67342 0.17342 0.00000 1.00000
In3 In 0.32658 0.82658 1.00000 1.00000
In4 In 0.82658 0.67342 0.00000 1.00000
Cl1 Cl 0.00769 0.50769 0.30462 1.00000
Cl2 Cl 0.70308 0.20308 0.69538 1.00000
Cl3 Cl 0.99231 0.49231 0.69538 1.00000
Cl4 Cl 0.20308 0.99231 0.69538 1.00000
Cl5 Cl 0.49231 0.70308 0.69538 1.00000
Cl6 Cl 0.79692 0.00769 0.30462 1.00000
Cl7 Cl 0.50769 0.29692 0.30462 1.00000
Cl8 Cl 0.29692 0.79692 0.30462 1.00000
Cl9 Cl 0.50000 0.50000 0.00000 1.00000
Cl10 Cl 0.00000 0.00000 0.00000 1.00000
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