CuPO5
Alexandria ALEXAlex-ID: agm005274169 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_1437_spg14
CuPO4 Cu(PO3)2 CuO5
2023-05-12 05:01:47.179120
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005274169).
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 agm005274169
data_agm005274169
_cell_length_a 7.57536
_cell_length_b 6.17627
_cell_length_c 8.15419
_cell_angle_alpha 85.10559
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 380.12241
_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
Cu1 Cu 0.50000 0.00000 0.50000 1.00000
Cu2 Cu 0.00000 0.00000 0.00000 1.00000
Cu3 Cu 0.50000 0.50000 0.50000 1.00000
Cu4 Cu 0.00000 0.50000 0.00000 1.00000
P1 P 0.77247 0.22998 0.21792 1.00000
P2 P 0.27247 0.77002 0.28208 1.00000
P3 P 0.22753 0.77002 0.78208 1.00000
P4 P 0.72753 0.22998 0.71792 1.00000
O1 O 0.59374 0.22829 0.30619 1.00000
O2 O 0.09374 0.77171 0.19381 1.00000
O3 O 0.40626 0.77171 0.69381 1.00000
O4 O 0.90626 0.22829 0.80619 1.00000
O5 O 0.78378 0.02711 0.11518 1.00000
O6 O 0.28378 0.97289 0.38482 1.00000
O7 O 0.21622 0.97289 0.88482 1.00000
O8 O 0.71622 0.02711 0.61518 1.00000
O9 O 0.78249 0.44808 0.10425 1.00000
O10 O 0.28249 0.55192 0.39575 1.00000
O11 O 0.21751 0.55192 0.89575 1.00000
O12 O 0.71751 0.44808 0.60425 1.00000
O13 O 0.93334 0.22631 0.33784 1.00000
O14 O 0.43334 0.77369 0.16216 1.00000
O15 O 0.06666 0.77369 0.66216 1.00000
O16 O 0.56666 0.22631 0.83784 1.00000
O17 O 0.08435 0.24239 0.10108 1.00000
O18 O 0.58435 0.75761 0.39892 1.00000
O19 O 0.91565 0.75761 0.89892 1.00000
O20 O 0.41565 0.24239 0.60108 1.00000
