Pm5ScS6
Alexandria ALEXAlex-ID: agm006124397 · 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
AB5C6_185_spg12
ScS PmS
2023-09-09 19:05:33.308063
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006124397).
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 agm006124397
data_agm006124397
_cell_length_a 6.89726
_cell_length_b 6.89727
_cell_length_c 6.90168
_cell_angle_alpha 99.59837
_cell_angle_beta 99.59838
_cell_angle_gamma 120.11219
_cell_volume 267.70351
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
S1 S 0.39721 0.07897 0.23859 1.00000
S2 S 0.92103 0.60279 0.76141 1.00000
S3 S 0.23619 0.23619 0.75593 1.00000
S4 S 0.76381 0.76381 0.24407 1.00000
S5 S 0.07897 0.39721 0.23859 1.00000
S6 S 0.60279 0.92103 0.76141 1.00000
Pm1 Pm 0.82769 0.17231 0.50000 1.00000
Pm2 Pm 0.66663 0.33337 0.00000 1.00000
Pm3 Pm 0.50000 0.50000 0.50000 1.00000
Pm4 Pm 0.33337 0.66663 1.00000 1.00000
Pm5 Pm 0.17231 0.82769 0.50000 1.00000
获取直接链接