Pm8SiSe3S4
Alexandria ALEXAlex-ID: agm004716613 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_20_spg12
Pm4SeS3 Pm6SiSe3S2 Pm6SiS5
2023-02-05 10:10:10.741377
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004716613).
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
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# CIF generated by HEAS from Alexandria entry agm004716613
data_agm004716613
_cell_length_a 8.26046
_cell_length_b 8.24903
_cell_length_c 8.25978
_cell_angle_alpha 120.04717
_cell_angle_beta 120.00271
_cell_angle_gamma 90.00000
_cell_volume 397.67931
_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
Pm1 Pm 0.24756 0.75925 0.01170 1.00000
Pm2 Pm 0.24755 0.75925 0.49510 1.00000
Pm3 Pm 0.24268 0.22805 0.48536 1.00000
Pm4 Pm 0.76414 0.75925 0.01170 1.00000
Pm5 Pm 0.23586 0.24075 0.98830 1.00000
Pm6 Pm 0.75732 0.77195 0.51464 1.00000
Pm7 Pm 0.75245 0.24075 0.50490 1.00000
Pm8 Pm 0.75244 0.24075 0.98830 1.00000
Si1 Si 0.00000 0.50000 0.00000 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
Se2 Se 0.50000 0.50000 0.50000 1.00000
Se3 Se 0.00000 0.50000 0.50000 1.00000
S1 S 0.50000 0.00000 0.00000 1.00000
S2 S 0.50000 0.00000 0.50000 1.00000
S3 S 0.00000 0.00000 0.00000 1.00000
S4 S 0.00000 0.00000 0.50000 1.00000
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