AlV4(CuO4)3

Alexandria ALEX

Alex-ID: agm005232121 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式

AlV4(CuO4)3

Alex-ID

agm005232121

元素数

位点数

空间群

Im-3 (#204)

晶系

cubic

体积

198.58

Å³

晶胞参数 a

6.3658

晶胞参数 b

6.3658

晶胞参数 c

6.3658

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

AlV4(CuO4)3

1.00 · 5.0%

4.00 · 20.0%

3.00 · 15.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.2983

eV/atom

形成能

-1.8393

eV/atom

校正后总能量

-148.9850

原始总能量

-133.8296

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.8365

总磁矩

1.9308

μB

其他信息

原型 ID

AB3C4D12_4_spg204

分解产物

VO2 AlCuO2 CuO

计算时间

2023-05-08 07:03:15.664014

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: agm005232121).

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 agm005232121
data_agm005232121
_cell_length_a     6.36583
_cell_length_b     6.36583
_cell_length_c     6.36583
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       198.58388
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  O1 O 0.29467 0.17474 0.46941 1.00000
  O2 O 0.70533 0.82526 0.53059 1.00000
  O3 O 0.70533 0.17474 0.88007 1.00000
  O4 O 0.88007 0.70533 0.17474 1.00000
  O5 O 0.82526 0.53059 0.70533 1.00000
  O6 O 0.17474 0.88007 0.70533 1.00000
  O7 O 0.46941 0.29467 0.17474 1.00000
  O8 O 0.17474 0.46941 0.29467 1.00000
  O9 O 0.29467 0.82526 0.11993 1.00000
  O10 O 0.11993 0.29467 0.82526 1.00000
  O11 O 0.82526 0.11993 0.29467 1.00000
  O12 O 0.53059 0.70533 0.82526 1.00000

获取直接链接