K2V2CdO7

Alexandria ALEX

Alex-ID: agm033714548 · 空间群: P-42_1m (#113)

Alexandria Database API

基础信息

化学式

K2V2CdO7

Alex-ID

agm033714548

元素数

位点数

空间群

P-42_1m (#113)

晶系

tetragonal

体积

454.48

Å³

晶胞参数 a

8.9720

晶胞参数 b

8.9720

晶胞参数 c

5.6459

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2V2CdO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2824

eV/atom

校正后总能量

-166.9216

原始总能量

-150.3616

电子结构

间接带隙

3.3753

直接带隙

3.3753

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D7_2_spg18

分解产物

K2V2CdO7

计算时间

2025-01-24 17:13:25

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: agm033714548).

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 agm033714548
data_agm033714548
_cell_length_a     8.97199
_cell_length_b     8.97199
_cell_length_c     5.64594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       454.47953
_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 0.33495 0.16505 0.99539 1.00000
  K2 K 0.83495 0.33495 0.00461 1.00000
  K3 K 0.16505 0.66505 0.00461 1.00000
  K4 K 0.66505 0.83495 0.99539 1.00000
  V1 V 0.63759 0.13759 0.43265 1.00000
  V2 V 0.86241 0.63759 0.56735 1.00000
  V3 V 0.13759 0.36241 0.56735 1.00000
  V4 V 0.36241 0.86241 0.43265 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  O1 O 0.85503 0.64497 0.27048 1.00000
  O2 O 0.50000 0.00000 0.33413 1.00000
  O3 O 0.91382 0.80707 0.69351 1.00000
  O4 O 0.30707 0.41382 0.69351 1.00000
  O5 O 0.64497 0.14497 0.72952 1.00000
  O6 O 0.08618 0.19293 0.69351 1.00000
  O7 O 0.35503 0.85503 0.72952 1.00000
  O8 O 0.00000 0.50000 0.66587 1.00000
  O9 O 0.69293 0.58618 0.69351 1.00000
  O10 O 0.41382 0.69293 0.30649 1.00000
  O11 O 0.19293 0.91382 0.30649 1.00000
  O12 O 0.14497 0.35503 0.27048 1.00000
  O13 O 0.58618 0.30707 0.30649 1.00000
  O14 O 0.80707 0.08618 0.30649 1.00000

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