AcPa4O12
Alexandria ALEXAlex-ID: agm003589366 · 空间群: Im-3m (#229)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_21_spg71
AcPaO4 Pa2O5 PaO6
2022-04-04 02:05:35.357659
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003589366).
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 agm003589366
data_agm003589366
_cell_length_a 7.48031
_cell_length_b 7.48031
_cell_length_c 7.48031
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 322.20838
_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
Ac1 Ac 0.00000 0.00000 0.00000 1.00000
Pa1 Pa 0.00000 0.50000 0.00000 1.00000
Pa2 Pa 0.50000 0.00000 0.00000 1.00000
Pa3 Pa 0.50000 0.50000 0.50000 1.00000
Pa4 Pa 0.00000 0.00000 0.50000 1.00000
O1 O 0.77275 0.23518 0.00794 1.00000
O2 O 0.23518 0.46243 0.22725 1.00000
O3 O 0.99206 0.22725 0.76482 1.00000
O4 O 0.23518 0.00794 0.77275 1.00000
O5 O 0.00794 0.77275 0.23518 1.00000
O6 O 0.76482 0.53757 0.77275 1.00000
O7 O 0.46243 0.22725 0.23518 1.00000
O8 O 0.53757 0.77275 0.76482 1.00000
O9 O 0.76482 0.99206 0.22725 1.00000
O10 O 0.77275 0.76482 0.53757 1.00000
O11 O 0.22725 0.23518 0.46243 1.00000
O12 O 0.22725 0.76482 0.99206 1.00000
获取直接链接