PrSF
Alexandria ALEXAlex-ID: agm079070198 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_6_spg62
PrSF
2025-01-09 12:59:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079070198).
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 agm079070198
data_agm079070198
_cell_length_a 3.96999
_cell_length_b 6.88328
_cell_length_c 8.28319
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 226.35125
_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
Pr1 Pr 0.75000 0.77107 0.61299 1.00000
Pr2 Pr 0.25000 0.22893 0.38701 1.00000
Pr3 Pr 0.25000 0.72893 0.11299 1.00000
Pr4 Pr 0.75000 0.27107 0.88701 1.00000
S1 S 0.75000 0.53295 0.32224 1.00000
S2 S 0.25000 0.46705 0.67776 1.00000
S3 S 0.25000 0.96705 0.82224 1.00000
S4 S 0.75000 0.03295 0.17776 1.00000
F1 F 0.75000 0.62880 0.94814 1.00000
F2 F 0.25000 0.37120 0.05186 1.00000
F3 F 0.25000 0.87120 0.44814 1.00000
F4 F 0.75000 0.12880 0.55186 1.00000
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