KV6O16

Alexandria ALEX

Alex-ID: agm008291514 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KV6O16

Alex-ID

agm008291514

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

364.43

Å³

晶胞参数 a

5.6096

晶胞参数 b

8.4018

晶胞参数 c

8.3199

α 角

111.65

β 角

89.26

γ 角

89.93

组成

元素组成（原子分数）

组成信息

化学式

KV6O16

1.00 · 4.3%

6.00 · 26.1%

16.00 · 69.6%

能量与稳定性

凸包上方能量

0.0757

eV/atom

形成能

-2.2242

eV/atom

校正后总能量

-186.3028

原始总能量

-164.9742

电子结构

间接带隙

0.4413

直接带隙

0.4668

费米能级态密度

-0.0919

总磁矩

1.1208

μB

其他信息

原型 ID

AB6C16_4_spg38

分解产物

KV3O8 KO12 V2O5

计算时间

2024-04-09 20:31:57.287707

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: agm008291514).

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 agm008291514
data_agm008291514
_cell_length_a     5.60961
_cell_length_b     8.40177
_cell_length_c     8.31991
_cell_angle_alpha  111.64700
_cell_angle_beta   89.25646
_cell_angle_gamma  89.92583
_cell_volume       364.42906
_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 0.41960 0.40881 0.62186 1.00000
  V1 V 0.08221 0.98699 0.00281 1.00000
  V2 V 0.92182 0.20159 0.79238 1.00000
  V3 V 0.09949 0.38409 0.25178 1.00000
  V4 V 0.89554 0.74070 0.61175 1.00000
  V5 V 0.90701 0.63173 0.98952 1.00000
  V6 V 0.89720 0.01819 0.37617 1.00000
  O1 O 0.36672 0.97041 0.99580 1.00000
  O2 O 0.63455 0.22220 0.79048 1.00000
  O3 O 0.38735 0.39405 0.26035 1.00000
  O4 O 0.61136 0.71825 0.63147 1.00000
  O5 O 0.62297 0.60588 0.96177 1.00000
  O6 O 0.61763 0.07112 0.39668 1.00000
  O7 O 0.02680 0.22167 0.01644 1.00000
  O8 O 0.97863 0.97352 0.77353 1.00000
  O9 O 0.04904 0.42420 0.85613 1.00000
  O10 O 0.03708 0.16227 0.57627 1.00000
  O11 O 0.01960 0.72432 0.82783 1.00000
  O12 O 0.04252 0.15950 0.26092 1.00000
  O13 O 0.00018 0.54574 0.15843 1.00000
  O14 O 0.92619 0.83762 0.44981 1.00000
  O15 O 0.95498 0.86290 0.14052 1.00000
  O16 O 0.00153 0.52225 0.46933 1.00000

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