Pu2ThAs3
Alexandria ALEXAlex-ID: agm034863507 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
Pu2ThAs3
2025-04-15 04:36:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034863507).
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 agm034863507
data_agm034863507
_cell_length_a 13.90805
_cell_length_b 13.25991
_cell_length_c 7.25093
_cell_angle_alpha 79.52286
_cell_angle_beta 69.63626
_cell_angle_gamma 30.84088
_cell_volume 623.37511
_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 0.50058 0.50058 0.99942 1.00000
Pu2 Pu 0.91622 0.91622 0.08378 1.00000
Pu3 Pu 0.33378 0.33378 0.16622 1.00000
Pu4 Pu 0.74942 0.74942 0.25058 1.00000
Pu5 Pu 0.25058 0.25058 0.74942 1.00000
Pu6 Pu 0.16622 0.16622 0.33378 1.00000
Pu7 Pu 0.08378 0.08378 0.91622 1.00000
Pu8 Pu 0.99942 0.99942 0.50058 1.00000
Th1 Th 0.41675 0.41675 0.58325 1.00000
Th2 Th 0.83325 0.83325 0.66675 1.00000
Th3 Th 0.66675 0.66675 0.83325 1.00000
Th4 Th 0.58325 0.58325 0.41675 1.00000
As1 As 0.16789 0.66736 0.32676 1.00000
As2 As 0.66736 0.16789 0.83800 1.00000
As3 As 0.08211 0.58264 0.92324 1.00000
As4 As 0.58264 0.08211 0.41200 1.00000
As5 As 0.00581 0.49419 0.49419 1.00000
As6 As 0.49419 0.00581 0.00581 1.00000
As7 As 0.41200 0.92324 0.58264 1.00000
As8 As 0.92324 0.41200 0.08211 1.00000
As9 As 0.83800 0.32676 0.66736 1.00000
As10 As 0.32676 0.83800 0.16789 1.00000
As11 As 0.24419 0.75581 0.75581 1.00000
As12 As 0.75581 0.24419 0.24419 1.00000
