Ho3CS2
Alexandria ALEXAlex-ID: agm032139593 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_36_spg70
Ho3CS2
2024-11-09 14:25:24.667246
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032139593).
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 agm032139593
data_agm032139593
_cell_length_a 12.51607
_cell_length_b 11.93361
_cell_length_c 6.59701
_cell_angle_alpha 79.28297
_cell_angle_beta 69.52622
_cell_angle_gamma 31.19081
_cell_volume 464.85624
_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
Ho1 Ho 0.66021 0.16117 0.80996 1.00000
Ho2 Ho 0.16117 0.66021 0.36866 1.00000
Ho3 Ho 0.58979 0.08883 0.44004 1.00000
Ho4 Ho 0.08883 0.58979 0.88134 1.00000
Ho5 Ho 0.53227 0.96773 0.96773 1.00000
Ho6 Ho 0.96773 0.53227 0.53227 1.00000
Ho7 Ho 0.88134 0.44004 0.08883 1.00000
Ho8 Ho 0.44004 0.88134 0.58979 1.00000
Ho9 Ho 0.36866 0.80996 0.16117 1.00000
Ho10 Ho 0.80996 0.36866 0.66021 1.00000
Ho11 Ho 0.71773 0.28227 0.28227 1.00000
Ho12 Ho 0.28227 0.71773 0.71773 1.00000
C1 C 0.41633 0.41633 0.58367 1.00000
C2 C 0.83367 0.83367 0.66633 1.00000
C3 C 0.66633 0.66633 0.83367 1.00000
C4 C 0.58367 0.58367 0.41633 1.00000
S1 S 0.49736 0.49736 0.00264 1.00000
S2 S 0.91963 0.91963 0.08037 1.00000
S3 S 0.33037 0.33037 0.16963 1.00000
S4 S 0.75264 0.75264 0.24736 1.00000
S5 S 0.24736 0.24736 0.75264 1.00000
S6 S 0.16963 0.16963 0.33037 1.00000
S7 S 0.08037 0.08037 0.91963 1.00000
S8 S 0.00264 0.00264 0.49736 1.00000
