Cs2ZnBr5
Alexandria ALEXAlex-ID: agm005960893 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_424_spg107
CsBr3 CsZnBr3 Cs2ZnBr4
2023-09-11 09:44:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005960893).
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 agm005960893
data_agm005960893
_cell_length_a 7.68606
_cell_length_b 7.68587
_cell_length_c 7.68638
_cell_angle_alpha 118.86313
_cell_angle_beta 118.86913
_cell_angle_gamma 91.98309
_cell_volume 326.34288
_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 0.73787 0.23779 0.49996 1.00000
Cs2 Cs 0.23780 0.73786 0.49998 1.00000
Zn1 Zn 0.03980 0.03981 0.00004 1.00000
Br1 Br 0.20949 0.75940 0.00000 1.00000
Br2 Br 0.75934 0.75935 0.54992 1.00000
Br3 Br 0.20956 0.20955 0.45012 1.00000
Br4 Br 0.75940 0.20950 0.99999 1.00000
Br5 Br 0.26973 0.26973 0.99997 1.00000
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