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VCu2(BiO3)2

Alexandria ALEX

Alex-ID: agm004570855 · 空间群: R-3m (#166)

基础信息

化学式
VCu2(BiO3)2
Alex-ID
agm004570855
元素数
4
位点数
11
空间群
R-3m (#166)
晶系
trigonal
体积
152.55
ų
晶胞参数 a
5.9294
Å
晶胞参数 b
5.9294
Å
晶胞参数 c
6.0681
Å
α 角
60.75
°
β 角
60.75
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
VCu2(BiO3)2
V
1.00 · 9.1%
Cu
2.00 · 18.2%
Bi
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.2828
eV/atom
形成能
-1.3535
eV/atom
校正后总能量
-69.8379
eV
原始总能量
-63.9422
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.7870
总磁矩
0.9643
μB

其他信息

原型 ID

AB2C2D6_240_spg166

分解产物

V2Bi4O11 CuO Cu

计算时间

2022-06-24 20:41:34.917503

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: agm004570855).

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 agm004570855
data_agm004570855
_cell_length_a     5.92943
_cell_length_b     5.92943
_cell_length_c     6.06807
_cell_angle_alpha  60.75294
_cell_angle_beta   60.75294
_cell_angle_gamma  60.00000
_cell_volume       152.54993
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.41461 0.41461 0.75616 1.00000
  Cu2 Cu 0.58539 0.58539 0.24384 1.00000
  Bi1 Bi 0.80204 0.80204 0.59388 1.00000
  Bi2 Bi 0.19796 0.19796 0.40612 1.00000
  O1 O 0.76613 0.76613 0.26236 1.00000
  O2 O 0.20538 0.76613 0.26236 1.00000
  O3 O 0.76613 0.20538 0.26236 1.00000
  O4 O 0.23387 0.79462 0.73764 1.00000
  O5 O 0.79462 0.23387 0.73764 1.00000
  O6 O 0.23387 0.23387 0.73764 1.00000
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