Hf3(InS3)2
Alexandria ALEXAlex-ID: agm005603124 · 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
A2B3C6_239_spg12
HfS2 In
2023-06-12 23:54:25.593689
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005603124).
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 agm005603124
data_agm005603124
_cell_length_a 6.21175
_cell_length_b 6.21247
_cell_length_c 8.17624
_cell_angle_alpha 82.68829
_cell_angle_beta 75.25221
_cell_angle_gamma 60.00388
_cell_volume 264.25961
_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
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Hf2 Hf 0.33271 0.33459 0.00000 1.00000
Hf3 Hf 0.66729 0.66541 1.00000 1.00000
In1 In 0.16678 0.66643 0.50000 1.00000
In2 In 0.83322 0.33357 0.50000 1.00000
S1 S 0.39762 0.66475 0.80779 1.00000
S2 S 0.73275 0.00000 0.80815 1.00000
S3 S 0.06237 0.33525 0.80779 1.00000
S4 S 0.26725 1.00000 0.19185 1.00000
S5 S 0.60238 0.33525 0.19221 1.00000
S6 S 0.93763 0.66475 0.19221 1.00000
获取直接链接