PrPSe
Alexandria ALEXAlex-ID: agm005672433 · 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_269_spg62
PrPSe
2023-06-18 06:42:13.557020
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672433).
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 agm005672433
data_agm005672433
_cell_length_a 5.68627
_cell_length_b 5.77603
_cell_length_c 17.77554
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 583.82053
_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 0.25000 0.48170 0.14268 1.00000
Pr2 Pr 0.75000 0.01830 0.64268 1.00000
Pr3 Pr 0.25000 0.98170 0.35732 1.00000
Pr4 Pr 0.75000 0.51830 0.85732 1.00000
Pr5 Pr 0.25000 0.01806 0.86934 1.00000
Pr6 Pr 0.75000 0.48194 0.36934 1.00000
Pr7 Pr 0.25000 0.51806 0.63066 1.00000
Pr8 Pr 0.75000 0.98194 0.13066 1.00000
P1 P 0.04902 0.18914 0.49701 1.00000
P2 P 0.95098 0.31086 0.99701 1.00000
P3 P 0.45098 0.68914 0.00299 1.00000
P4 P 0.54902 0.81086 0.50299 1.00000
P5 P 0.95098 0.81086 0.50299 1.00000
P6 P 0.04902 0.68914 0.00299 1.00000
P7 P 0.54902 0.31086 0.99701 1.00000
P8 P 0.45098 0.18914 0.49701 1.00000
Se1 Se 0.25000 0.48515 0.31753 1.00000
Se2 Se 0.75000 0.01485 0.81753 1.00000
Se3 Se 0.25000 0.98515 0.18247 1.00000
Se4 Se 0.75000 0.51485 0.68247 1.00000
Se5 Se 0.25000 0.01669 0.69052 1.00000
Se6 Se 0.75000 0.48331 0.19052 1.00000
Se7 Se 0.25000 0.51669 0.80948 1.00000
Se8 Se 0.75000 0.98331 0.30948 1.00000
