VCo2P2H3NO9
Alexandria ALEXAlex-ID: agm005291534 · 空间群: Pmc2_1 (#26)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2E3F9_1_spg26
VHO2 Co3(PO4)2 VP2H4NO7 P3H30N7O12 VN N2
2024-10-19 06:17:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291534).
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 agm005291534
data_agm005291534
_cell_length_a 6.23482
_cell_length_b 7.96633
_cell_length_c 9.77628
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 485.57466
_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
V1 V 0.00000 0.25024 0.45006 1.00000
V2 V 0.00000 0.74976 0.95006 1.00000
Co1 Co 0.24552 0.41816 0.12350 1.00000
Co2 Co 0.75448 0.58184 0.62350 1.00000
Co3 Co 0.24552 0.58184 0.62350 1.00000
Co4 Co 0.75448 0.41816 0.12350 1.00000
P1 P 0.50000 0.36759 0.40510 1.00000
P2 P 0.50000 0.63241 0.90510 1.00000
P3 P 0.00000 0.09331 0.14880 1.00000
P4 P 0.00000 0.90669 0.64880 1.00000
H1 H 0.06006 0.71617 0.33239 1.00000
H2 H 0.93994 0.28383 0.83239 1.00000
H3 H 0.06006 0.28383 0.83239 1.00000
H4 H 0.93994 0.71617 0.33239 1.00000
H5 H 0.00000 0.37759 0.29888 1.00000
H6 H 0.00000 0.62241 0.79888 1.00000
N1 N 0.50000 0.86146 0.27790 1.00000
N2 N 0.50000 0.13854 0.77790 1.00000
O1 O 0.30176 0.25835 0.43338 1.00000
O2 O 0.69824 0.74165 0.93338 1.00000
O3 O 0.30176 0.74165 0.93338 1.00000
O4 O 0.69824 0.25835 0.43338 1.00000
O5 O 0.00000 0.07880 0.30910 1.00000
O6 O 0.00000 0.92120 0.80910 1.00000
O7 O 0.20459 0.18190 0.09909 1.00000
O8 O 0.79541 0.81810 0.59909 1.00000
O9 O 0.20459 0.81810 0.59909 1.00000
O10 O 0.79541 0.18190 0.09909 1.00000
O11 O 0.00000 0.90956 0.09126 1.00000
O12 O 0.00000 0.09044 0.59126 1.00000
O13 O 0.50000 0.47812 0.00016 1.00000
O14 O 0.50000 0.52188 0.50016 1.00000
O15 O 0.50000 0.42974 0.25499 1.00000
O16 O 0.50000 0.57026 0.75499 1.00000
O17 O 0.00000 0.55813 0.05173 1.00000
O18 O 0.00000 0.44187 0.55173 1.00000
