SrPr5S8
Alexandria ALEXAlex-ID: agm003681979 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_86_spg82
PrS Pr2S3 SrS
2022-04-28 07:43:10.123979
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003681979).
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 agm003681979
data_agm003681979
_cell_length_a 7.53124
_cell_length_b 7.53124
_cell_length_c 7.53124
_cell_angle_alpha 109.46935
_cell_angle_beta 109.47497
_cell_angle_gamma 109.46935
_cell_volume 328.83419
_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
Sr1 Sr 0.25000 0.50000 0.75000 1.00000
Pr1 Pr 0.00255 0.37427 0.12717 1.00000
Pr2 Pr 0.87283 0.87538 0.24710 1.00000
Pr3 Pr 0.75290 0.62573 0.62828 1.00000
Pr4 Pr 0.50000 0.00000 0.50000 1.00000
Pr5 Pr 0.37172 0.12462 0.99745 1.00000
S1 S 0.12499 0.75334 0.02851 1.00000
S2 S 0.97149 0.09648 0.72483 1.00000
S3 S 0.76525 0.24654 0.36815 1.00000
S4 S 0.63185 0.39709 0.87839 1.00000
S5 S 0.48129 0.60291 0.23475 1.00000
S6 S 0.62835 0.90352 0.87501 1.00000
S7 S 0.27517 0.24666 0.37165 1.00000
S8 S 0.12161 0.75346 0.51871 1.00000
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