V(CO3)2
Alexandria ALEXAlex-ID: agm005686741 · 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
AB2C6_1936_spg15
CO2 VO2
2023-07-06 15:31:18.602891
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686741).
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 agm005686741
data_agm005686741
_cell_length_a 6.78690
_cell_length_b 5.76997
_cell_length_c 5.76944
_cell_angle_alpha 86.32234
_cell_angle_beta 73.58721
_cell_angle_gamma 73.58147
_cell_volume 207.85827
_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 0.24997 0.06727 0.93274 1.00000
V2 V 0.75000 0.93276 0.06728 1.00000
C1 C 0.24508 0.62769 0.92136 1.00000
C2 C 0.25489 0.07870 0.37233 1.00000
C3 C 0.75493 0.37232 0.07863 1.00000
C4 C 0.74512 0.92130 0.62767 1.00000
O1 O 0.40580 0.71000 0.81815 1.00000
O2 O 0.09410 0.18175 0.29004 1.00000
O3 O 0.59421 0.28998 0.18184 1.00000
O4 O 0.90591 0.81824 0.70995 1.00000
O5 O 0.73463 0.90240 0.41801 1.00000
O6 O 0.76533 0.58201 0.09735 1.00000
O7 O 0.26537 0.09760 0.58200 1.00000
O8 O 0.23466 0.41799 0.90265 1.00000
O9 O 0.08639 0.80219 0.05425 1.00000
O10 O 0.41359 0.94584 0.19783 1.00000
O11 O 0.91361 0.19781 0.94575 1.00000
O12 O 0.58641 0.05416 0.80217 1.00000
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