Pr3As2H
Alexandria ALEXAlex-ID: agm006405232 · 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
AB2C3_2152_spg62
PrAs Pr PrH2
2024-04-22 09:48:59.932764
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006405232).
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 agm006405232
data_agm006405232
_cell_length_a 4.25254
_cell_length_b 8.31272
_cell_length_c 16.50899
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 583.59628
_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 0.33285 0.77894 1.00000
Pr2 Pr 0.75000 0.66715 0.22106 1.00000
Pr3 Pr 0.75000 0.16715 0.27894 1.00000
Pr4 Pr 0.25000 0.83285 0.72106 1.00000
Pr5 Pr 0.75000 0.00802 0.89809 1.00000
Pr6 Pr 0.25000 0.99198 0.10191 1.00000
Pr7 Pr 0.25000 0.49198 0.39809 1.00000
Pr8 Pr 0.75000 0.50802 0.60191 1.00000
Pr9 Pr 0.25000 0.13002 0.56924 1.00000
Pr10 Pr 0.75000 0.86998 0.43076 1.00000
Pr11 Pr 0.75000 0.36998 0.06924 1.00000
Pr12 Pr 0.25000 0.63002 0.93076 1.00000
As1 As 0.25000 0.24062 0.96091 1.00000
As2 As 0.75000 0.75938 0.03909 1.00000
As3 As 0.75000 0.25938 0.46091 1.00000
As4 As 0.25000 0.74062 0.53909 1.00000
As5 As 0.75000 0.10807 0.71310 1.00000
As6 As 0.25000 0.89193 0.28690 1.00000
As7 As 0.25000 0.39193 0.21310 1.00000
As8 As 0.75000 0.60807 0.78690 1.00000
H1 H 0.25000 0.38546 0.63464 1.00000
H2 H 0.75000 0.61454 0.36536 1.00000
H3 H 0.75000 0.11454 0.13464 1.00000
H4 H 0.25000 0.88546 0.86536 1.00000
