Pa2SO8
Alexandria ALEXAlex-ID: agm005962833 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_2034_spg1
Pa2SO7 Pa2O5 Pa(SO4)3
2023-09-28 17:09:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005962833).
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 agm005962833
data_agm005962833
_cell_length_a 7.28945
_cell_length_b 7.08100
_cell_length_c 10.28388
_cell_angle_alpha 139.09001
_cell_angle_beta 138.62575
_cell_angle_gamma 71.85253
_cell_volume 185.41181
_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
Pa1 Pa 0.44506 0.07417 0.72101 1.00000
Pa2 Pa 0.68066 0.94980 0.41944 1.00000
S1 S 0.16429 0.13744 0.05025 1.00000
O1 O 0.52581 0.12202 0.58087 1.00000
O2 O 0.83268 0.70174 0.24786 1.00000
O3 O 0.93575 0.04512 0.99362 1.00000
O4 O 0.97144 0.88140 0.70583 1.00000
O5 O 0.20023 0.41633 0.87368 1.00000
O6 O 0.29350 0.50098 0.26231 1.00000
O7 O 0.49463 0.04401 0.90709 1.00000
O8 O 0.45593 0.12698 0.23804 1.00000
获取直接链接