Pr3Bi2Se
Alexandria ALEXAlex-ID: agm003418092 · 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
AB2C3_417_spg8
PrBi PrSe
2022-02-14 13:43:05.324121
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003418092).
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 agm003418092
data_agm003418092
_cell_length_a 7.85067
_cell_length_b 7.83615
_cell_length_c 7.82625
_cell_angle_alpha 80.37448
_cell_angle_beta 70.50059
_cell_angle_gamma 59.93866
_cell_volume 392.80150
_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 0.42367 0.65662 0.75747 1.00000
Pr2 Pr 0.26560 1.00000 0.23529 1.00000
Pr3 Pr 0.57633 0.34338 0.24253 1.00000
Pr4 Pr 0.91971 0.65662 0.24253 1.00000
Pr5 Pr 0.08029 0.34338 0.75747 1.00000
Pr6 Pr 0.73440 0.00000 0.76471 1.00000
Bi1 Bi 0.00000 0.00000 0.00000 1.00000
Bi2 Bi 0.50000 0.00000 0.50000 1.00000
Bi3 Bi 0.16147 0.67705 0.50000 1.00000
Bi4 Bi 0.83853 0.32295 0.50000 1.00000
Se1 Se 0.66750 0.66501 0.00000 1.00000
Se2 Se 0.33250 0.33499 1.00000 1.00000
获取直接链接