CaPu3
Alexandria ALEXAlex-ID: agm002141997 · 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
AB3_443_spg12
Pu Ca
2018-12-28 13:39:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002141997).
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 agm002141997
data_agm002141997
_cell_length_a 5.69582
_cell_length_b 5.69957
_cell_length_c 6.08687
_cell_angle_alpha 106.45399
_cell_angle_beta 73.50174
_cell_angle_gamma 114.78617
_cell_volume 168.92553
_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
Ca1 Ca 0.32808 0.67294 0.57583 1.00000
Ca2 Ca 0.67193 0.32706 0.42417 1.00000
Pu1 Pu 0.74811 0.74819 0.00058 1.00000
Pu2 Pu 0.70851 0.29237 0.89565 1.00000
Pu3 Pu 0.97100 0.02767 0.71242 1.00000
Pu4 Pu 0.25188 0.25183 0.99942 1.00000
Pu5 Pu 0.29149 0.70762 0.10435 1.00000
Pu6 Pu 0.02901 0.97233 0.28757 1.00000
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