Pu4AlIr4
Alexandria ALEXAlex-ID: agm003596752 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C4_201_spg139
PuAlIr Pu5Ir3 Pu2AlIr3
2022-04-04 14:44:17.045325
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003596752).
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 agm003596752
data_agm003596752
_cell_length_a 4.76748
_cell_length_b 6.13978
_cell_length_c 6.13978
_cell_angle_alpha 81.33053
_cell_angle_beta 67.15467
_cell_angle_gamma 67.15467
_cell_volume 152.62957
_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
Pu1 Pu 0.65899 0.70008 0.98194 1.00000
Pu2 Pu 0.34101 0.29992 0.01806 1.00000
Pu3 Pu 0.64093 0.01806 0.70008 1.00000
Pu4 Pu 0.35907 0.98194 0.29992 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.66550 0.32180 0.34721 1.00000
Ir2 Ir 0.33450 0.67820 0.65279 1.00000
Ir3 Ir 0.01271 0.65279 0.32180 1.00000
Ir4 Ir 0.98729 0.34721 0.67820 1.00000
