V2CoHgO6
Alexandria ALEXAlex-ID: agm004976745 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1576_spg15
V2Co2O7 VO2 VHgO3 Hg
2023-01-15 11:23:08.943860
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004976745).
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
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# CIF generated by HEAS from Alexandria entry agm004976745
data_agm004976745
_cell_length_a 5.95465
_cell_length_b 8.25983
_cell_length_c 8.25983
_cell_angle_alpha 99.55524
_cell_angle_beta 77.03444
_cell_angle_gamma 77.03444
_cell_volume 375.65959
_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 0.38063 0.77699 0.61772 1.00000
V2 V 0.11937 0.38228 0.22301 1.00000
V3 V 0.61937 0.22301 0.38228 1.00000
V4 V 0.88063 0.61772 0.77699 1.00000
Co1 Co 0.25000 0.23577 0.76423 1.00000
Co2 Co 0.75000 0.76423 0.23577 1.00000
Hg1 Hg 0.25000 0.89884 0.10116 1.00000
Hg2 Hg 0.75000 0.10116 0.89884 1.00000
O1 O 0.30110 0.99146 0.69107 1.00000
O2 O 0.19890 0.30893 0.00854 1.00000
O3 O 0.69890 0.00854 0.30893 1.00000
O4 O 0.80110 0.69107 0.99146 1.00000
O5 O 0.48594 0.72832 0.40264 1.00000
O6 O 0.01406 0.59736 0.27168 1.00000
O7 O 0.51406 0.27168 0.59736 1.00000
O8 O 0.98594 0.40264 0.72832 1.00000
O9 O 0.11954 0.70066 0.68046 1.00000
O10 O 0.38046 0.31954 0.29934 1.00000
O11 O 0.88046 0.29934 0.31954 1.00000
O12 O 0.61954 0.68046 0.70066 1.00000
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