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KGeB

Alexandria ALEX

Alex-ID: agm003038024 · 空间群: P-1 (#2)

基础信息

化学式
KGeB
Alex-ID
agm003038024
元素数
3
位点数
6
空间群
P-1 (#2)
晶系
triclinic
体积
142.01
ų
晶胞参数 a
6.6285
Å
晶胞参数 b
3.5835
Å
晶胞参数 c
6.2672
Å
α 角
93.11
°
β 角
76.78
°
γ 角
101.48
°

组成

元素组成(原子分数)
组成信息
化学式
KGeB
Ge
2.00 · 33.3%
B
2.00 · 33.3%
K
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.3765
eV/atom
形成能
0.2303
eV/atom
校正后总能量
-23.4123
eV
原始总能量
-23.4123
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1165
eV
费米能级态密度
0.2160
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_963_spg2

分解产物

B KGe

计算时间

2015-07-03 19:32:48

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: agm003038024).

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 agm003038024
data_agm003038024
_cell_length_a     6.62847
_cell_length_b     3.58349
_cell_length_c     6.26721
_cell_angle_alpha  93.11228
_cell_angle_beta   76.77875
_cell_angle_gamma  101.48448
_cell_volume       142.01226
_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
  Ge1 Ge 0.71865 0.42027 0.80570 1.00000
  Ge2 Ge 0.28135 0.57973 0.19430 1.00000
  B1 B 0.43857 0.13859 0.08589 1.00000
  B2 B 0.56143 0.86141 0.91411 1.00000
  K1 K 0.20244 0.10350 0.69190 1.00000
  K2 K 0.79756 0.89650 0.30810 1.00000
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