Pr6Ge2P3S
Alexandria ALEXAlex-ID: agm004595103 · 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
AB2C3D6_28_spg12
Pr4P3S PrGe
2022-06-28 18:07:33.252756
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004595103).
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 agm004595103
data_agm004595103
_cell_length_a 4.18975
_cell_length_b 8.53604
_cell_length_c 9.46875
_cell_angle_alpha 103.15990
_cell_angle_beta 102.78192
_cell_angle_gamma 90.00000
_cell_volume 321.12188
_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 0.33374 0.92444 0.66747 1.00000
Pr2 Pr 0.66387 0.59084 0.32774 1.00000
Pr3 Pr 0.66626 0.07556 0.33253 1.00000
Pr4 Pr 0.99839 0.25242 0.99677 1.00000
Pr5 Pr 0.00161 0.74758 0.00323 1.00000
Pr6 Pr 0.33613 0.40916 0.67226 1.00000
Ge1 Ge 0.83378 0.66733 0.66757 1.00000
Ge2 Ge 0.16622 0.33267 0.33243 1.00000
P1 P 0.50000 0.50000 0.00000 1.00000
P2 P 0.83490 0.16532 0.66980 1.00000
P3 P 0.16510 0.83468 0.33020 1.00000
S1 S 0.50000 0.00000 0.00000 1.00000
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