PaIO2
Alexandria ALEXAlex-ID: agm005686307 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_9478_spg62
PaI6 Pa3O7 I
2023-07-13 16:46:28.871366
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686307).
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 agm005686307
data_agm005686307
_cell_length_a 6.05717
_cell_length_b 6.82447
_cell_length_c 24.56179
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1015.31088
_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 0.39901 0.25000 0.38396 1.00000
Pa2 Pa 0.89901 0.75000 0.11604 1.00000
Pa3 Pa 0.60099 0.75000 0.61604 1.00000
Pa4 Pa 0.10099 0.25000 0.88396 1.00000
Pa5 Pa 0.87349 0.25000 0.12747 1.00000
Pa6 Pa 0.37349 0.75000 0.37253 1.00000
Pa7 Pa 0.12651 0.75000 0.87253 1.00000
Pa8 Pa 0.62651 0.25000 0.62747 1.00000
I1 I 0.36913 0.25000 0.16669 1.00000
I2 I 0.86913 0.75000 0.33331 1.00000
I3 I 0.63087 0.75000 0.83331 1.00000
I4 I 0.13087 0.25000 0.66669 1.00000
I5 I 0.90381 0.25000 0.42377 1.00000
I6 I 0.40381 0.75000 0.07623 1.00000
I7 I 0.09619 0.75000 0.57623 1.00000
I8 I 0.59619 0.25000 0.92377 1.00000
O1 O 0.87237 0.98256 0.17210 1.00000
O2 O 0.37237 0.01744 0.32790 1.00000
O3 O 0.12763 0.48256 0.82790 1.00000
O4 O 0.62763 0.51744 0.67210 1.00000
O5 O 0.12763 0.01744 0.82790 1.00000
O6 O 0.62763 0.98256 0.67210 1.00000
O7 O 0.87237 0.51744 0.17210 1.00000
O8 O 0.37237 0.48256 0.32790 1.00000
O9 O 0.90023 0.48258 0.07149 1.00000
O10 O 0.40023 0.51742 0.42851 1.00000
O11 O 0.09977 0.98258 0.92851 1.00000
O12 O 0.59977 0.01742 0.57149 1.00000
O13 O 0.09977 0.51742 0.92851 1.00000
O14 O 0.59977 0.48258 0.57149 1.00000
O15 O 0.90023 0.01742 0.07149 1.00000
O16 O 0.40023 0.98258 0.42851 1.00000
