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K2V2H5

Alexandria ALEX

Alex-ID: agm007122525 · 空间群: P-1 (#2)

基础信息

化学式
K2V2H5
Alex-ID
agm007122525
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
134.23
ų
晶胞参数 a
4.1203
Å
晶胞参数 b
4.8381
Å
晶胞参数 c
7.8159
Å
α 角
67.24
°
β 角
69.84
°
γ 角
77.45
°

组成

元素组成(原子分数)
组成信息
化学式
K2V2H5
K
2.00 · 22.2%
V
2.00 · 22.2%
H
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.2566
eV/atom
形成能
-0.0214
eV/atom
校正后总能量
-36.8327
eV
原始总能量
-36.8327
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3782
eV
费米能级态密度
1.5980
总磁矩
0.8960
μB

其他信息

原型 ID

A2B2C5_1058_spg2

分解产物

VH VH2 KH

计算时间

2024-01-27 18:27:11.760123

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: agm007122525).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007122525
data_agm007122525
_cell_length_a     4.12030
_cell_length_b     4.83805
_cell_length_c     7.81590
_cell_angle_alpha  67.23731
_cell_angle_beta   69.83705
_cell_angle_gamma  77.44544
_cell_volume       134.22808
_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 0.68320 0.18591 0.67487 1.00000
  K2 K 0.31680 0.81409 0.32513 1.00000
  V1 V 0.13046 0.58826 0.04248 1.00000
  V2 V 0.86954 0.41174 0.95752 1.00000
  H1 H 0.54219 0.66625 0.85166 1.00000
  H2 H 0.45781 0.33375 0.14834 1.00000
  H3 H 0.90468 0.49187 0.29598 1.00000
  H4 H 0.09532 0.50813 0.70402 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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