KV2Bi3O10

Alexandria ALEX

Alex-ID: agm019730192 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KV2Bi3O10

Alex-ID

agm019730192

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

268.55

Å³

晶胞参数 a

5.7761

晶胞参数 b

7.4708

晶胞参数 c

7.3706

α 角

113.32

β 角

84.33

γ 角

112.87

组成

元素组成（原子分数）

组成信息

化学式

KV2Bi3O10

1.00 · 6.3%

2.00 · 12.5%

3.00 · 18.8%

10.00 · 62.5%

能量与稳定性

凸包上方能量

0.0109

eV/atom

形成能

-2.0947

eV/atom

校正后总能量

-114.0796

原始总能量

-103.6927

电子结构

间接带隙

2.6674

直接带隙

2.6674

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D10_40_spg1

分解产物

KV2Bi3O10

计算时间

2024-09-30 17:42:41.455699

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: agm019730192).

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 agm019730192
data_agm019730192
_cell_length_a     5.77606
_cell_length_b     7.47079
_cell_length_c     7.37062
_cell_angle_alpha  113.31997
_cell_angle_beta   84.33279
_cell_angle_gamma  112.86622
_cell_volume       268.54934
_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
  K1 K 0.07013 0.93801 0.42189 1.00000
  V1 V 0.75712 0.31943 0.39286 1.00000
  V2 V 0.32443 0.59851 0.06726 1.00000
  Bi1 Bi 0.96165 0.98617 0.96785 1.00000
  Bi2 Bi 0.42710 0.66993 0.59644 1.00000
  Bi3 Bi 0.60055 0.23136 0.85116 1.00000
  O1 O 0.56526 0.67006 0.90995 1.00000
  O2 O 0.76129 0.56996 0.45159 1.00000
  O3 O 0.07601 0.64603 0.02515 1.00000
  O4 O 0.26977 0.93713 0.76172 1.00000
  O5 O 0.04774 0.32873 0.44066 1.00000
  O6 O 0.23911 0.32042 0.99805 1.00000
  O7 O 0.67522 0.16380 0.13537 1.00000
  O8 O 0.42903 0.73424 0.31703 1.00000
  O9 O 0.54073 0.21369 0.54270 1.00000
  O10 O 0.77147 0.98096 0.72721 1.00000

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