SbPO4
Alexandria ALEXAlex-ID: agm078007482 · 空间群: C222_1 (#20)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_711_spg63
SbPO4
2025-03-02 11:24:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078007482).
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 agm078007482
data_agm078007482
_cell_length_a 5.28652
_cell_length_b 7.93459
_cell_length_c 8.58130
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 359.95442
_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
Sb1 Sb 0.03697 0.25137 0.24891 1.00000
Sb2 Sb 0.53697 0.24863 0.75109 1.00000
Sb3 Sb 0.46303 0.74863 0.74891 1.00000
Sb4 Sb 0.96303 0.75137 0.25109 1.00000
P1 P 0.50189 0.49846 0.41997 1.00000
P2 P 0.00189 0.00154 0.58003 1.00000
P3 P 0.49811 0.99846 0.08003 1.00000
P4 P 0.99811 0.50154 0.91997 1.00000
O1 O 0.29151 0.43460 0.30474 1.00000
O2 O 0.79151 0.06540 0.69526 1.00000
O3 O 0.11149 0.14715 0.48415 1.00000
O4 O 0.61149 0.35285 0.51585 1.00000
O5 O 0.38851 0.85285 0.98415 1.00000
O6 O 0.88851 0.64715 0.01585 1.00000
O7 O 0.20849 0.56540 0.80474 1.00000
O8 O 0.70849 0.93460 0.19526 1.00000
O9 O 0.38763 0.64438 0.51354 1.00000
O10 O 0.88763 0.85562 0.48646 1.00000
O11 O 0.21954 0.93772 0.69028 1.00000
O12 O 0.71954 0.56228 0.30972 1.00000
O13 O 0.28046 0.06228 0.19028 1.00000
O14 O 0.78046 0.43772 0.80972 1.00000
O15 O 0.11237 0.35562 0.01354 1.00000
O16 O 0.61237 0.14438 0.98646 1.00000
