Cs4LiI4
Alexandria ALEXAlex-ID: agm006038595 · 空间群: P4_2/nmc (#137)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C4_190_spg86
Li CsI
2023-08-10 22:24:40.168261
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006038595).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006038595
data_agm006038595
_cell_length_a 8.01038
_cell_length_b 11.35533
_cell_length_c 11.35529
_cell_angle_alpha 89.99999
_cell_angle_beta 90.00002
_cell_angle_gamma 89.99999
_cell_volume 1032.88314
_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 0.30613 0.27538 0.99972 1.00000
Cs2 Cs 0.80613 0.50028 0.77538 1.00000
Cs3 Cs 0.30613 0.72462 0.00028 1.00000
Cs4 Cs 0.19387 0.22462 0.50028 1.00000
Cs5 Cs 0.69387 0.99972 0.72462 1.00000
Cs6 Cs 0.19387 0.77538 0.49972 1.00000
Cs7 Cs 0.80613 0.49972 0.22462 1.00000
Cs8 Cs 0.69387 0.00028 0.27538 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Li2 Li 0.50000 0.50000 0.50000 1.00000
I1 I 0.69723 0.70750 0.49967 1.00000
I2 I 0.69723 0.29250 0.50033 1.00000
I3 I 0.19723 0.99967 0.79250 1.00000
I4 I 0.80277 0.20750 0.99967 1.00000
I5 I 0.80277 0.79250 0.00033 1.00000
I6 I 0.30277 0.49967 0.29250 1.00000
I7 I 0.30277 0.50033 0.70750 1.00000
I8 I 0.19723 0.00033 0.20750 1.00000
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