Pm4S3F7
Alexandria ALEXAlex-ID: agm005697221 · 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
A3B4C7_34_spg12
PmSF PmS2 PmF3
2023-06-29 16:41:10.598059
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697221).
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 agm005697221
data_agm005697221
_cell_length_a 3.88763
_cell_length_b 8.14973
_cell_length_c 8.08412
_cell_angle_alpha 80.40908
_cell_angle_beta 76.08699
_cell_angle_gamma 76.20123
_cell_volume 239.81296
_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 0.65505 0.46828 0.22161 1.00000
Pm2 Pm 0.34495 0.53172 0.77839 1.00000
Pm3 Pm 0.88900 0.93085 0.29116 1.00000
Pm4 Pm 0.11100 0.06915 0.70884 1.00000
S1 S 0.28368 0.20951 0.22314 1.00000
S2 S 0.71632 0.79049 0.77686 1.00000
S3 S 0.00000 0.50000 0.50000 1.00000
F1 F 0.31231 0.89389 0.48150 1.00000
F2 F 0.48969 0.23210 0.78851 1.00000
F3 F 0.82894 0.41672 0.92540 1.00000
F4 F 0.68769 0.10611 0.51850 1.00000
F5 F 0.17106 0.58328 0.07460 1.00000
F6 F 0.00000 0.00000 0.00000 1.00000
F7 F 0.51031 0.76790 0.21149 1.00000
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