V2CuO6

Alexandria ALEX

Alex-ID: agm005658408 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

V2CuO6

Alex-ID

agm005658408

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

249.17

Å³

晶胞参数 a

6.0744

晶胞参数 b

6.5581

晶胞参数 c

6.5581

α 角

83.42

β 角

77.95

γ 角

77.95

组成

元素组成（原子分数）

组成信息

化学式

V2CuO6

4.00 · 22.2%

2.00 · 11.1%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0185

eV/atom

形成能

-1.9828

eV/atom

校正后总能量

-139.9836

原始总能量

-124.8281

电子结构

间接带隙

0.5842

直接带隙

0.6496

费米能级态密度

-0.3551

总磁矩

1.9882

μB

其他信息

原型 ID

AB2C6_559_spg15

分解产物

V2CuO6

计算时间

2023-07-09 03:16:13.795481

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: agm005658408).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005658408
data_agm005658408
_cell_length_a     6.07442
_cell_length_b     6.55805
_cell_length_c     6.55806
_cell_angle_alpha  83.42051
_cell_angle_beta   77.94665
_cell_angle_gamma  77.94665
_cell_volume       249.16783
_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 0.27215 0.60918 0.78668 1.00000
  V2 V 0.22785 0.21332 0.39082 1.00000
  V3 V 0.72785 0.39082 0.21332 1.00000
  V4 V 0.77215 0.78668 0.60918 1.00000
  Cu1 Cu 0.25000 0.08079 0.91921 1.00000
  Cu2 Cu 0.75000 0.91921 0.08079 1.00000
  O1 O 0.56020 0.62276 0.65069 1.00000
  O2 O 0.93980 0.34931 0.37724 1.00000
  O3 O 0.43980 0.37724 0.34931 1.00000
  O4 O 0.06020 0.65069 0.62276 1.00000
  O5 O 0.76924 0.91732 0.37118 1.00000
  O6 O 0.73076 0.62882 0.08268 1.00000
  O7 O 0.23076 0.08268 0.62882 1.00000
  O8 O 0.26924 0.37118 0.91732 1.00000
  O9 O 0.18758 0.79600 0.96241 1.00000
  O10 O 0.31242 0.03759 0.20400 1.00000
  O11 O 0.81242 0.20400 0.03759 1.00000
  O12 O 0.68758 0.96241 0.79600 1.00000

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