CoPO4
Alexandria ALEXAlex-ID: agm005289838 · 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
ABC4_4_spg62
CoPO4
2022-12-12 23:06:08.554415
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289838).
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 agm005289838
data_agm005289838
_cell_length_a 4.75957
_cell_length_b 5.80341
_cell_length_c 9.92618
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 274.17824
_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
Co1 Co 0.43509 0.75000 0.21892 1.00000
Co2 Co 0.93509 0.25000 0.28108 1.00000
Co3 Co 0.06491 0.75000 0.71892 1.00000
Co4 Co 0.56491 0.25000 0.78108 1.00000
P1 P 0.40205 0.25000 0.09372 1.00000
P2 P 0.90205 0.75000 0.40628 1.00000
P3 P 0.09795 0.25000 0.59372 1.00000
P4 P 0.59795 0.75000 0.90628 1.00000
O1 O 0.66870 0.75000 0.05650 1.00000
O2 O 0.71974 0.25000 0.11588 1.00000
O3 O 0.25298 0.04240 0.16892 1.00000
O4 O 0.25298 0.45760 0.16892 1.00000
O5 O 0.75298 0.54240 0.33108 1.00000
O6 O 0.75298 0.95760 0.33108 1.00000
O7 O 0.21974 0.75000 0.38412 1.00000
O8 O 0.16870 0.25000 0.44350 1.00000
O9 O 0.83130 0.75000 0.55650 1.00000
O10 O 0.78026 0.25000 0.61588 1.00000
O11 O 0.24702 0.04240 0.66892 1.00000
O12 O 0.24702 0.45760 0.66892 1.00000
O13 O 0.74702 0.54240 0.83108 1.00000
O14 O 0.74702 0.95760 0.83108 1.00000
O15 O 0.28026 0.75000 0.88412 1.00000
O16 O 0.33130 0.25000 0.94350 1.00000
