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K2VH7

Alexandria ALEX

Alex-ID: agm006207692 · 空间群: P1 (#1)

基础信息

化学式
K2VH7
Alex-ID
agm006207692
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
109.81
ų
晶胞参数 a
6.8026
Å
晶胞参数 b
3.5375
Å
晶胞参数 c
6.7827
Å
α 角
120.19
°
β 角
96.55
°
γ 角
118.44
°

组成

元素组成(原子分数)
组成信息
化学式
K2VH7
H
7.00 · 70.0%
K
2.00 · 20.0%
V
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0883
eV/atom
形成能
-0.1396
eV/atom
校正后总能量
-35.3972
eV
原始总能量
-35.3972
eV

电子结构

间接带隙
0.4077
eV
直接带隙
1.1076
eV
费米能级态密度
0.2229
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_842_spg1

分解产物

KH7 VH2 KH

计算时间

2024-02-07 04:07:07

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: agm006207692).

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 agm006207692
data_agm006207692
_cell_length_a     6.80263
_cell_length_b     3.53751
_cell_length_c     6.78268
_cell_angle_alpha  120.19368
_cell_angle_beta   96.54980
_cell_angle_gamma  118.44018
_cell_volume       109.80884
_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
  H1 H 0.14423 0.08022 0.12565 1.00000
  H2 H 0.93908 0.86922 0.74382 1.00000
  H3 H 0.30690 0.59870 0.00789 1.00000
  H4 H 0.96979 0.51681 0.30124 1.00000
  H5 H 0.31874 0.94570 0.34087 1.00000
  H6 H 0.77499 0.84962 0.94870 1.00000
  H7 H 0.76882 0.26142 0.92928 1.00000
  K1 K 0.30646 0.75954 0.67447 1.00000
  K2 K 0.65883 0.75741 0.34007 1.00000
  V1 V 0.04455 0.41875 0.05618 1.00000
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