Pu6AsP5
Alexandria ALEXAlex-ID: agm003677544 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_30_spg12
PuAs PuP
2022-04-10 01:58:32.544048
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003677544).
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 agm003677544
data_agm003677544
_cell_length_a 6.97065
_cell_length_b 6.97184
_cell_length_c 6.97293
_cell_angle_alpha 60.00514
_cell_angle_beta 80.39822
_cell_angle_gamma 70.50950
_cell_volume 276.66937
_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 0.74659 0.08449 0.33929 1.00000
Pu2 Pu 0.25341 0.57622 0.33929 1.00000
Pu3 Pu 0.25271 0.25498 0.00000 1.00000
Pu4 Pu 0.74729 0.74502 1.00000 1.00000
Pu5 Pu 0.74659 0.42378 0.66071 1.00000
Pu6 Pu 0.25341 0.91551 0.66071 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
P1 P 0.50000 0.16430 0.67139 1.00000
P2 P 0.00000 0.33309 0.33381 1.00000
P3 P 0.50000 0.50000 0.00000 1.00000
P4 P 0.00000 0.66691 0.66619 1.00000
P5 P 0.50000 0.83570 0.32861 1.00000
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