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VBiIO4

Alexandria ALEX

Alex-ID: agm005047769 · 空间群: C2/m (#12)

基础信息

化学式
VBiIO4
Alex-ID
agm005047769
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
270.22
ų
晶胞参数 a
6.8759
Å
晶胞参数 b
6.8759
Å
晶胞参数 c
6.8974
Å
α 角
79.15
°
β 角
79.15
°
γ 角
58.05
°

组成

元素组成(原子分数)
组成信息
化学式
VBiIO4
V
2.00 · 14.3%
Bi
2.00 · 14.3%
I
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1208
eV/atom
形成能
-1.7270
eV/atom
校正后总能量
-92.9434
eV
原始总能量
-83.9610
eV

电子结构

间接带隙
0.8269
eV
直接带隙
1.1197
eV
费米能级态密度
-0.0419
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_544_spg12

分解产物

VBiO4 I

计算时间

2022-07-16 09:43:51.483659

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: agm005047769).

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 agm005047769
data_agm005047769
_cell_length_a     6.87592
_cell_length_b     6.87592
_cell_length_c     6.89736
_cell_angle_alpha  79.15377
_cell_angle_beta   79.15377
_cell_angle_gamma  58.05334
_cell_volume       270.22213
_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 0.63129 0.63129 0.73947 1.00000
  V2 V 0.36871 0.36871 0.26053 1.00000
  Bi1 Bi 0.29398 0.29398 0.83272 1.00000
  Bi2 Bi 0.70602 0.70602 0.16728 1.00000
  I1 I 0.03388 0.03388 0.30242 1.00000
  I2 I 0.96612 0.96612 0.69758 1.00000
  O1 O 0.29761 0.29761 0.50668 1.00000
  O2 O 0.70239 0.70239 0.49332 1.00000
  O3 O 0.12208 0.53167 0.12768 1.00000
  O4 O 0.51367 0.51367 0.24264 1.00000
  O5 O 0.46833 0.87792 0.87232 1.00000
  O6 O 0.53167 0.12208 0.12768 1.00000
  O7 O 0.48633 0.48633 0.75736 1.00000
  O8 O 0.87792 0.46833 0.87232 1.00000
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