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KAl3Ge2

Alexandria ALEX

Alex-ID: agm005806513 · 空间群: C2/m (#12)

基础信息

化学式
KAl3Ge2
Alex-ID
agm005806513
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
272.69
ų
晶胞参数 a
4.2165
Å
晶胞参数 b
8.7531
Å
晶胞参数 c
8.4082
Å
α 角
114.34
°
β 角
90.00
°
γ 角
103.94
°

组成

元素组成(原子分数)
组成信息
化学式
KAl3Ge2
K
2.00 · 16.7%
Al
6.00 · 50.0%
Ge
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0664
eV/atom
形成能
-0.0498
eV/atom
校正后总能量
-43.7444
eV
原始总能量
-43.7444
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0242
eV
费米能级态密度
2.7397
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_6_spg12

分解产物

K(AlGe)2 Al

计算时间

2023-08-07 04:04:37.760488

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: agm005806513).

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 agm005806513
data_agm005806513
_cell_length_a     4.21645
_cell_length_b     8.75309
_cell_length_c     8.40821
_cell_angle_alpha  114.33772
_cell_angle_beta   89.99999
_cell_angle_gamma  103.93702
_cell_volume       272.68617
_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 0.84919 0.69838 0.94741 1.00000
  K2 K 0.15081 0.30162 0.05259 1.00000
  Al1 Al 0.31796 0.63593 0.55176 1.00000
  Al2 Al 0.95671 0.91342 0.61088 1.00000
  Al3 Al 0.58018 0.16036 0.64619 1.00000
  Al4 Al 0.41982 0.83964 0.35381 1.00000
  Al5 Al 0.04329 0.08658 0.38912 1.00000
  Al6 Al 0.68204 0.36407 0.44824 1.00000
  Ge1 Ge 0.48152 0.96303 0.81570 1.00000
  Ge2 Ge 0.51848 0.03697 0.18430 1.00000
  Ge3 Ge 0.80540 0.61081 0.33282 1.00000
  Ge4 Ge 0.19460 0.38919 0.66718 1.00000
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