Pr3Sb2As
Alexandria ALEXAlex-ID: agm005652966 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_36_spg70
PrSb PrAs
2023-08-07 04:53:48.955380
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652966).
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 agm005652966
data_agm005652966
_cell_length_a 7.75884
_cell_length_b 7.75884
_cell_length_c 14.13162
_cell_angle_alpha 100.55620
_cell_angle_beta 100.55620
_cell_angle_gamma 109.42998
_cell_volume 760.85141
_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 0.16455 0.67530 0.82841 1.00000
Pr2 Pr 0.66386 0.15311 0.82841 1.00000
Pr3 Pr 0.08545 0.07470 0.67159 1.00000
Pr4 Pr 0.58614 0.59689 0.67159 1.00000
Pr5 Pr 0.01311 0.51311 0.50000 1.00000
Pr6 Pr 0.48689 0.98689 0.50000 1.00000
Pr7 Pr 0.40311 0.41386 0.32841 1.00000
Pr8 Pr 0.92530 0.91455 0.32841 1.00000
Pr9 Pr 0.84689 0.33614 0.17159 1.00000
Pr10 Pr 0.32470 0.83545 0.17159 1.00000
Pr11 Pr 0.23689 0.23689 0.00000 1.00000
Pr12 Pr 0.76311 0.76311 0.00000 1.00000
Sb1 Sb 0.99882 0.49882 0.99765 1.00000
Sb2 Sb 0.41824 0.41824 0.83648 1.00000
Sb3 Sb 0.83176 0.33176 0.66352 1.00000
Sb4 Sb 0.25118 0.25118 0.50235 1.00000
Sb5 Sb 0.74882 0.74882 0.49765 1.00000
Sb6 Sb 0.66824 0.16824 0.33648 1.00000
Sb7 Sb 0.58176 0.58176 0.16352 1.00000
Sb8 Sb 0.50118 0.00118 0.00235 1.00000
As1 As 0.91660 0.91660 0.83320 1.00000
As2 As 0.33340 0.83340 0.66680 1.00000
As3 As 0.16660 0.66660 0.33320 1.00000
As4 As 0.08340 0.08340 0.16680 1.00000
