Pr3BeIr2
Alexandria ALEXAlex-ID: agm005750414 · 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
Pr7Ir3 Pr5Ir3 Be2Ir
2023-08-07 06:49:41.225904
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005750414).
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 agm005750414
data_agm005750414
_cell_length_a 4.03989
_cell_length_b 12.13067
_cell_length_c 11.58951
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 567.96170
_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 0.37979 0.06466 1.00000
Pr2 Pr 0.75000 0.62021 0.93534 1.00000
Pr3 Pr 0.75000 0.87979 0.43534 1.00000
Pr4 Pr 0.25000 0.12021 0.56466 1.00000
Pr5 Pr 0.25000 0.69980 0.19930 1.00000
Pr6 Pr 0.75000 0.30020 0.80070 1.00000
Pr7 Pr 0.75000 0.19980 0.30070 1.00000
Pr8 Pr 0.25000 0.80020 0.69930 1.00000
Pr9 Pr 0.25000 0.44507 0.37497 1.00000
Pr10 Pr 0.75000 0.55493 0.62503 1.00000
Pr11 Pr 0.75000 0.94507 0.12503 1.00000
Pr12 Pr 0.25000 0.05493 0.87497 1.00000
Be1 Be 0.25000 0.13141 0.12727 1.00000
Be2 Be 0.75000 0.86859 0.87273 1.00000
Be3 Be 0.75000 0.63141 0.37273 1.00000
Be4 Be 0.25000 0.36859 0.62727 1.00000
Ir1 Ir 0.25000 0.67770 0.45967 1.00000
Ir2 Ir 0.75000 0.32230 0.54033 1.00000
Ir3 Ir 0.75000 0.17770 0.04033 1.00000
Ir4 Ir 0.25000 0.82230 0.95967 1.00000
Ir5 Ir 0.25000 0.02690 0.30693 1.00000
Ir6 Ir 0.75000 0.97310 0.69307 1.00000
Ir7 Ir 0.75000 0.52690 0.19307 1.00000
Ir8 Ir 0.25000 0.47310 0.80693 1.00000
