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V(CO3)2

Alexandria ALEX

Alex-ID: agm005686741 · 空间群: C2/c (#15)

基础信息

化学式
V(CO3)2
Alex-ID
agm005686741
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
207.86
ų
晶胞参数 a
6.7869
Å
晶胞参数 b
5.7700
Å
晶胞参数 c
5.7694
Å
α 角
86.32
°
β 角
73.59
°
γ 角
73.58
°

组成

元素组成(原子分数)
组成信息
化学式
V(CO3)2
V
2.00 · 11.1%
C
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1223
eV/atom
形成能
-1.8766
eV/atom
校正后总能量
-148.4104
eV
原始总能量
-136.6189
eV

电子结构

间接带隙
1.6608
eV
直接带隙
1.6660
eV
费米能级态密度
0.0000
总磁矩
1.9540
μB

其他信息

原型 ID

AB2C6_1936_spg15

分解产物

CO2 VO2

计算时间

2023-07-06 15:31:18.602891

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686741).

文献引用

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

BibTeX
@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...

样式: Ball & Stick
原始 CIF 数据
# 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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