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K3In7Ge2

Alexandria ALEX

Alex-ID: agm101113236 · 空间群: R-3m (#166)

基础信息

化学式
K3In7Ge2
Alex-ID
agm101113236
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
361.95
ų
晶胞参数 a
10.3445
Å
晶胞参数 b
10.3445
Å
晶胞参数 c
10.3445
Å
α 角
37.16
°
β 角
37.16
°
γ 角
37.16
°

组成

元素组成(原子分数)
组成信息
化学式
K3In7Ge2
K
3.00 · 25.0%
In
7.00 · 58.3%
Ge
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0928
eV/atom
形成能
-0.0355
eV/atom
校正后总能量
-32.3549
eV
原始总能量
-32.3549
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
8.0311
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_69_spg12

分解产物

KIn4 K4In3Ge20 KGe

计算时间

2025-05-16 14:29:56

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: agm101113236).

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 agm101113236
data_agm101113236
_cell_length_a     10.34454
_cell_length_b     10.34454
_cell_length_c     10.34454
_cell_angle_alpha  37.15704
_cell_angle_beta   37.15704
_cell_angle_gamma  37.15704
_cell_volume       361.94948
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.85771 0.85771 0.85771 1.00000
  K3 K 0.14229 0.14229 0.14229 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.41356 0.41356 0.93506 1.00000
  In3 In 0.93506 0.41356 0.41356 1.00000
  In4 In 0.41356 0.93506 0.41356 1.00000
  In5 In 0.58644 0.58644 0.06494 1.00000
  In6 In 0.58644 0.06494 0.58644 1.00000
  In7 In 0.06494 0.58644 0.58644 1.00000
  Ge1 Ge 0.65960 0.65960 0.65960 1.00000
  Ge2 Ge 0.34040 0.34040 0.34040 1.00000
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