LiPr2Pa2O8
Alexandria ALEXAlex-ID: agm005276904 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D8_209_spg5
PrPaO4 Li2O Pr2O3 Pa
2023-05-06 13:33:11.430897
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005276904).
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 agm005276904
data_agm005276904
_cell_length_a 5.91186
_cell_length_b 5.91186
_cell_length_c 6.70100
_cell_angle_alpha 70.75523
_cell_angle_beta 70.75523
_cell_angle_gamma 104.24346
_cell_volume 191.51864
_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
Li1 Li 0.54858 0.45142 0.50000 1.00000
Pr1 Pr 0.00273 0.99727 0.00000 1.00000
Pr2 Pr 0.82933 0.17067 0.50000 1.00000
Pa1 Pa 0.57037 0.42963 0.00000 1.00000
Pa2 Pa 0.23511 0.76489 0.50000 1.00000
O1 O 0.97288 0.62582 0.32531 1.00000
O2 O 0.88589 0.81588 0.75087 1.00000
O3 O 0.50248 0.61605 0.23764 1.00000
O4 O 0.64845 0.10474 0.23659 1.00000
O5 O 0.37418 0.02712 0.67469 1.00000
O6 O 0.38395 0.49752 0.76236 1.00000
O7 O 0.18412 0.11411 0.24913 1.00000
O8 O 0.89526 0.35155 0.76341 1.00000
获取直接链接