导航

HEAS Data Platform · 材料科学计算数据库

K2In2H7

Alexandria ALEX

Alex-ID: agm006334129 · 空间群: C2/m (#12)

基础信息

化学式
K2In2H7
Alex-ID
agm006334129
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
194.01
ų
晶胞参数 a
6.9944
Å
晶胞参数 b
6.9944
Å
晶胞参数 c
4.5088
Å
α 角
75.65
°
β 角
75.65
°
γ 角
105.43
°

组成

元素组成(原子分数)
组成信息
化学式
K2In2H7
K
2.00 · 18.2%
In
2.00 · 18.2%
H
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1182
eV/atom
形成能
-0.0279
eV/atom
校正后总能量
-30.7284
eV
原始总能量
-30.7284
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.3974
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_125_spg12

分解产物

KIn4 KH7 KH

计算时间

2024-08-14 06:28:40.340137

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: agm006334129).

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 agm006334129
data_agm006334129
_cell_length_a     6.99444
_cell_length_b     6.99444
_cell_length_c     4.50876
_cell_angle_alpha  75.65027
_cell_angle_beta   75.65027
_cell_angle_gamma  105.43296
_cell_volume       194.01411
_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 0.69385 0.30615 0.00000 1.00000
  K2 K 0.30615 0.69385 0.00000 1.00000
  In1 In 0.18080 0.18080 0.67737 1.00000
  In2 In 0.81920 0.81920 0.32263 1.00000
  H1 H 0.39073 0.10947 0.79407 1.00000
  H2 H 0.89053 0.60927 0.20593 1.00000
  H3 H 0.60927 0.89053 0.20593 1.00000
  H4 H 0.10947 0.39073 0.79407 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  H6 H 0.33996 0.33996 0.25765 1.00000
  H7 H 0.66004 0.66004 0.74235 1.00000
获取直接链接