CrIn2S3
Alexandria ALEXAlex-ID: agm017394151 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1840_spg65
Cr5InS8 InS In
2025-04-14 08:59:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017394151).
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 agm017394151
data_agm017394151
_cell_length_a 6.40123
_cell_length_b 6.40123
_cell_length_c 7.54893
_cell_angle_alpha 81.96202
_cell_angle_beta 98.03798
_cell_angle_gamma 60.00548
_cell_volume 257.20927
_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
Cr1 Cr 0.66701 0.66701 0.50000 1.00000
Cr2 Cr 0.33299 0.33299 0.50000 1.00000
In1 In 0.50000 0.50000 0.00000 1.00000
In2 In 0.00000 0.00000 0.50000 1.00000
In3 In 0.84303 0.84303 0.00000 1.00000
In4 In 0.15697 0.15697 0.00000 1.00000
S1 S 0.70298 0.29702 0.67745 1.00000
S2 S 0.29702 0.70298 0.32255 1.00000
S3 S 0.06236 0.57977 0.68774 1.00000
S4 S 0.42023 0.93764 0.68774 1.00000
S5 S 0.57977 0.06236 0.31226 1.00000
S6 S 0.93764 0.42023 0.31226 1.00000
获取直接链接