CsZrHgI6
Alexandria ALEXAlex-ID: agm005100225 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_227_spg1
Cs2ZrI6 ZrI4 HgI
2022-12-19 02:15:51.917505
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100225).
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 agm005100225
data_agm005100225
_cell_length_a 8.05846
_cell_length_b 10.13142
_cell_length_c 7.84260
_cell_angle_alpha 67.27899
_cell_angle_beta 83.38204
_cell_angle_gamma 50.81255
_cell_volume 450.28046
_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 0.54384 0.69780 0.62319 1.00000
Zr1 Zr 0.36993 0.34478 0.48221 1.00000
Hg1 Hg 0.87003 0.86792 0.99735 1.00000
I1 I 0.95382 0.51074 0.29220 1.00000
I2 I 0.39296 0.06290 0.79961 1.00000
I3 I 0.79136 0.19130 0.64920 1.00000
I4 I 0.14959 0.57874 0.68692 1.00000
I5 I 0.35467 0.63634 0.18488 1.00000
I6 I 0.57358 0.10953 0.28435 1.00000
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