Li(CrS2)2
Alexandria ALEXAlex-ID: agm005240205 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_54_spg74
LiCrS2 CrS2
2023-05-06 16:44:17.378627
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240205).
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 agm005240205
data_agm005240205
_cell_length_a 6.96319
_cell_length_b 6.96319
_cell_length_c 6.96319
_cell_angle_alpha 120.26029
_cell_angle_beta 119.58207
_cell_angle_gamma 90.13757
_cell_volume 239.00429
_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
Li1 Li 0.50000 0.00000 0.50000 1.00000
Li2 Li 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.00000 0.50000 0.00000 1.00000
Cr2 Cr 0.50000 0.50000 0.00000 1.00000
Cr3 Cr 0.00000 0.00000 0.50000 1.00000
Cr4 Cr 0.00000 0.50000 0.50000 1.00000
S1 S 0.22626 0.74179 0.48447 1.00000
S2 S 0.75632 0.27144 0.01512 1.00000
S3 S 0.75731 0.74179 0.01553 1.00000
S4 S 0.24368 0.25880 0.51512 1.00000
S5 S 0.24269 0.25821 0.98447 1.00000
S6 S 0.24368 0.72856 0.98488 1.00000
S7 S 0.75632 0.74120 0.48488 1.00000
S8 S 0.77374 0.25821 0.51553 1.00000
获取直接链接