KGeCl3

Alexandria ALEX

Alex-ID: agm003058024 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KGeCl3

Alex-ID

agm003058024

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

638.88

Å³

晶胞参数 a

15.1753

晶胞参数 b

9.6246

晶胞参数 c

9.6246

α 角

89.56

β 角

128.86

γ 角

51.14

组成

元素组成（原子分数）

组成信息

化学式

KGeCl3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0719

eV/atom

形成能

-1.5931

eV/atom

校正后总能量

-69.7868

原始总能量

-69.7868

电子结构

间接带隙

3.3612

直接带隙

3.3795

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_1141_spg15

分解产物

KGeCl3

计算时间

2015-09-20 09:45:41

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: agm003058024).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003058024
data_agm003058024
_cell_length_a     15.17532
_cell_length_b     9.62458
_cell_length_c     9.62458
_cell_angle_alpha  89.55602
_cell_angle_beta   128.85927
_cell_angle_gamma  51.14073
_cell_volume       638.87836
_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 0.75000 0.17257 0.67257 1.00000
  Ge2 Ge 0.25000 0.82743 0.32743 1.00000
  Ge3 Ge 0.75000 0.51024 0.01024 1.00000
  Ge4 Ge 0.25000 0.48976 0.98976 1.00000
  K1 K 0.10757 0.52049 0.29374 1.00000
  K2 K 0.39243 0.79374 0.02049 1.00000
  K3 K 0.89243 0.47951 0.70626 1.00000
  K4 K 0.60757 0.20626 0.97951 1.00000
  Cl1 Cl 0.43584 0.38437 0.49366 1.00000
  Cl2 Cl 0.06416 0.99366 0.88437 1.00000
  Cl3 Cl 0.56416 0.61563 0.50634 1.00000
  Cl4 Cl 0.93584 0.00634 0.11563 1.00000
  Cl5 Cl 0.08792 0.23187 0.19957 1.00000
  Cl6 Cl 0.41208 0.69957 0.73187 1.00000
  Cl7 Cl 0.91208 0.76813 0.80043 1.00000
  Cl8 Cl 0.58792 0.30043 0.26813 1.00000
  Cl9 Cl 0.65698 0.84287 0.91517 1.00000
  Cl10 Cl 0.84302 0.41517 0.34287 1.00000
  Cl11 Cl 0.34302 0.15713 0.08483 1.00000
  Cl12 Cl 0.15698 0.58483 0.65713 1.00000

获取直接链接