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V2Cu3O11

Alexandria ALEX

Alex-ID: agm005270802 · 空间群: C2/m (#12)

基础信息

化学式
V2Cu3O11
Alex-ID
agm005270802
元素数
3
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
230.91
ų
晶胞参数 a
6.1726
Å
晶胞参数 b
6.1726
Å
晶胞参数 c
7.4710
Å
α 角
82.19
°
β 角
82.19
°
γ 角
55.18
°

组成

元素组成(原子分数)
组成信息
化学式
V2Cu3O11
V
2.00 · 12.5%
Cu
3.00 · 18.8%
O
11.00 · 68.8%

能量与稳定性

凸包上方能量
0.0255
eV/atom
形成能
-1.4307
eV/atom
校正后总能量
-108.1479
eV
原始总能量
-97.0587
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0814
eV
费米能级态密度
6.5424
总磁矩
2.7896
μB

其他信息

原型 ID

A2B3C11_31_spg12

分解产物

Cu5O6 V2CuO6 CuO5

计算时间

2023-05-07 11:17:01.063260

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: agm005270802).

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 agm005270802
data_agm005270802
_cell_length_a     6.17260
_cell_length_b     6.17260
_cell_length_c     7.47102
_cell_angle_alpha  82.19200
_cell_angle_beta   82.19200
_cell_angle_gamma  55.17648
_cell_volume       230.91428
_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 0.50565 0.50565 0.25675 1.00000
  V2 V 0.49435 0.49435 0.74325 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  O1 O 0.19658 0.67140 0.18703 1.00000
  O2 O 0.80342 0.32860 0.81297 1.00000
  O3 O 0.32860 0.80342 0.81297 1.00000
  O4 O 0.67140 0.19658 0.18703 1.00000
  O5 O 0.66647 0.66647 0.13944 1.00000
  O6 O 0.33353 0.33353 0.86056 1.00000
  O7 O 0.94405 0.94405 0.52645 1.00000
  O8 O 0.05595 0.05595 0.47355 1.00000
  O9 O 0.50000 0.50000 0.50000 1.00000
  O10 O 0.15081 0.15081 0.09185 1.00000
  O11 O 0.84919 0.84919 0.90815 1.00000
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