AgPS3
Alexandria ALEXAlex-ID: agm003204643 · 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
ABC3_52_spg12
P2S5 Ag3PS4
2021-12-03 23:07:06.426090
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003204643).
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 agm003204643
data_agm003204643
_cell_length_a 6.58555
_cell_length_b 6.58555
_cell_length_c 7.62707
_cell_angle_alpha 60.94246
_cell_angle_beta 60.94246
_cell_angle_gamma 66.83443
_cell_volume 247.32551
_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
Ag1 Ag 0.25505 0.74495 0.00000 1.00000
Ag2 Ag 0.74495 0.25505 0.00000 1.00000
P1 P 0.35451 0.35451 0.70807 1.00000
P2 P 0.64549 0.64549 0.29193 1.00000
S1 S 0.67430 0.67430 0.00516 1.00000
S2 S 0.32570 0.32570 0.99484 1.00000
S3 S 0.71531 0.28469 0.50000 1.00000
S4 S 0.28469 0.71531 0.50000 1.00000
S5 S 0.83182 0.83182 0.28308 1.00000
S6 S 0.16818 0.16818 0.71692 1.00000
