V2Bi4O11

Alexandria ALEX

Alex-ID: agm003275437 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V2Bi4O11

Alex-ID

agm003275437

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

308.05

Å³

晶胞参数 a

5.7345

晶胞参数 b

6.7839

晶胞参数 c

8.5823

α 角

82.29

β 角

78.90

γ 角

70.55

组成

元素组成（原子分数）

组成信息

化学式

V2Bi4O11

2.00 · 11.8%

4.00 · 23.5%

11.00 · 64.7%

能量与稳定性

凸包上方能量

0.0723

eV/atom

形成能

-1.9379

eV/atom

校正后总能量

-121.2451

原始总能量

-110.1559

电子结构

间接带隙

2.6019

直接带隙

2.7532

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C11_59_spg1

分解产物

V2Bi4O11

计算时间

2023-03-03 05:52:14.735917

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: agm003275437).

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 agm003275437
data_agm003275437
_cell_length_a     5.73447
_cell_length_b     6.78392
_cell_length_c     8.58230
_cell_angle_alpha  82.29000
_cell_angle_beta   78.90343
_cell_angle_gamma  70.55460
_cell_volume       308.05285
_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 0.00482 0.45468 0.61791 1.00000
  V2 V 0.10109 0.20008 0.17426 1.00000
  Bi1 Bi 0.12498 0.93468 0.62566 1.00000
  Bi2 Bi 0.58735 0.75429 0.95383 1.00000
  Bi3 Bi 0.49415 0.31078 0.82365 1.00000
  Bi4 Bi 0.54104 0.34823 0.30247 1.00000
  O1 O 0.31970 0.13139 0.30721 1.00000
  O2 O 0.78515 0.99182 0.80492 1.00000
  O3 O 0.87590 0.07409 0.25070 1.00000
  O4 O 0.26923 0.11812 0.98304 1.00000
  O5 O 0.09738 0.65418 0.50116 1.00000
  O6 O 0.49126 0.44034 0.05862 1.00000
  O7 O 0.79074 0.36133 0.56045 1.00000
  O8 O 0.90191 0.52519 0.81275 1.00000
  O9 O 0.27681 0.23476 0.63087 1.00000
  O10 O 0.37780 0.73286 0.77744 1.00000
  O11 O 0.92729 0.45717 0.17818 1.00000

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