CsLiGeI4
Alexandria ALEXAlex-ID: agm005048828 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_681_spg11
CsGeI3 LiI
2022-08-01 01:23:50.071047
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005048828).
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 agm005048828
data_agm005048828
_cell_length_a 10.79742
_cell_length_b 8.82894
_cell_length_c 9.36728
_cell_angle_alpha 90.00000
_cell_angle_beta 115.11291
_cell_angle_gamma 90.00000
_cell_volume 808.56975
_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 0.81712 0.75000 0.05246 1.00000
Cs2 Cs 0.18288 0.25000 0.94754 1.00000
Li1 Li 0.69071 0.75000 0.54808 1.00000
Li2 Li 0.30929 0.25000 0.45192 1.00000
Ge1 Ge 0.31883 0.75000 0.31385 1.00000
Ge2 Ge 0.68117 0.25000 0.68615 1.00000
I1 I 0.86204 0.50807 0.71605 1.00000
I2 I 0.13796 0.00807 0.28395 1.00000
I3 I 0.13796 0.49193 0.28395 1.00000
I4 I 0.86204 0.99193 0.71605 1.00000
I5 I 0.55922 0.75000 0.22875 1.00000
I6 I 0.44078 0.25000 0.77125 1.00000
I7 I 0.46876 0.75000 0.63263 1.00000
I8 I 0.53124 0.25000 0.36737 1.00000
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