PrGeRuO
Alexandria ALEXAlex-ID: agm005202003 · 空间群: P4/nmm (#129)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_1467_spg129
Pr(GeRu)2 Ge3Ru2 Pr2O3 Ru
2022-07-10 15:55:03.755040
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005202003).
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 agm005202003
data_agm005202003
_cell_length_a 4.25447
_cell_length_b 4.25447
_cell_length_c 8.13784
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 147.29911
_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 0.50000 0.00000 0.63825 1.00000
Pr2 Pr 0.00000 0.50000 0.36175 1.00000
Ge1 Ge 0.00000 0.50000 0.85994 1.00000
Ge2 Ge 0.50000 0.00000 0.14006 1.00000
Ru1 Ru 0.50000 0.50000 0.00000 1.00000
Ru2 Ru 0.00000 0.00000 0.00000 1.00000
O1 O 0.00000 0.00000 0.50000 1.00000
O2 O 0.50000 0.50000 0.50000 1.00000
