BaNb2V2O11

Alexandria ALEX

Alex-ID: agm003220135 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

BaNb2V2O11

Alex-ID

agm003220135

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

264.27

Å³

晶胞参数 a

10.1051

晶胞参数 b

10.1051

晶胞参数 c

10.1051

α 角

32.46

β 角

32.46

γ 角

32.46

组成

元素组成（原子分数）

组成信息

化学式

BaNb2V2O11

1.00 · 6.3%

2.00 · 12.5%

11.00 · 68.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8755

eV/atom

校正后总能量

-140.8482

原始总能量

-129.7590

电子结构

间接带隙

2.1077

直接带隙

2.1098

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D11_9_spg166

分解产物

BaNb2V2O11

计算时间

2021-12-15 13:38:55.194349

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: agm003220135).

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 agm003220135
data_agm003220135
_cell_length_a     10.10512
_cell_length_b     10.10512
_cell_length_c     10.10512
_cell_angle_alpha  32.45915
_cell_angle_beta   32.45915
_cell_angle_gamma  32.45915
_cell_volume       264.27447
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.86938 0.86938 0.86938 1.00000
  Nb2 Nb 0.13062 0.13062 0.13062 1.00000
  V1 V 0.60152 0.60152 0.60152 1.00000
  V2 V 0.39848 0.39848 0.39848 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
  O4 O 0.75579 0.75579 0.23879 1.00000
  O5 O 0.23879 0.75579 0.75579 1.00000
  O6 O 0.75579 0.23879 0.75579 1.00000
  O7 O 0.24421 0.24421 0.76121 1.00000
  O8 O 0.76121 0.24421 0.24421 1.00000
  O9 O 0.24421 0.76121 0.24421 1.00000
  O10 O 0.65989 0.65989 0.65989 1.00000
  O11 O 0.34011 0.34011 0.34011 1.00000

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