Pr3AlGa2
Alexandria ALEXAlex-ID: agm005676479 · 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_315_spg62
PrAl PrGa
2023-08-07 04:44:34.123629
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005676479).
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 agm005676479
data_agm005676479
_cell_length_a 4.44056
_cell_length_b 11.86434
_cell_length_c 12.38005
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 652.23391
_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 0.38217 0.06159 1.00000
Pr2 Pr 0.75000 0.61783 0.93841 1.00000
Pr3 Pr 0.75000 0.88217 0.43841 1.00000
Pr4 Pr 0.25000 0.11783 0.56159 1.00000
Pr5 Pr 0.25000 0.69754 0.20061 1.00000
Pr6 Pr 0.75000 0.30246 0.79939 1.00000
Pr7 Pr 0.75000 0.19754 0.29939 1.00000
Pr8 Pr 0.25000 0.80246 0.70061 1.00000
Pr9 Pr 0.25000 0.42781 0.37079 1.00000
Pr10 Pr 0.75000 0.57219 0.62921 1.00000
Pr11 Pr 0.75000 0.92781 0.12921 1.00000
Pr12 Pr 0.25000 0.07219 0.87079 1.00000
Al1 Al 0.25000 0.12703 0.13206 1.00000
Al2 Al 0.75000 0.87297 0.86794 1.00000
Al3 Al 0.75000 0.62703 0.36794 1.00000
Al4 Al 0.25000 0.37297 0.63206 1.00000
Ga1 Ga 0.25000 0.67936 0.47292 1.00000
Ga2 Ga 0.75000 0.32064 0.52708 1.00000
Ga3 Ga 0.75000 0.17936 0.02708 1.00000
Ga4 Ga 0.25000 0.82064 0.97292 1.00000
Ga5 Ga 0.25000 0.00139 0.30609 1.00000
Ga6 Ga 0.75000 0.99861 0.69391 1.00000
Ga7 Ga 0.75000 0.50139 0.19391 1.00000
Ga8 Ga 0.25000 0.49861 0.80609 1.00000
