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K2Ge2Pd3

Alexandria ALEX

Alex-ID: agm009329028 · 空间群: R-3m (#166)

基础信息

化学式
K2Ge2Pd3
Alex-ID
agm009329028
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
193.68
ų
晶胞参数 a
4.3795
Å
晶胞参数 b
4.3795
Å
晶胞参数 c
11.9366
Å
α 角
79.30
°
β 角
100.70
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
K2Ge2Pd3
K
2.00 · 28.6%
Ge
2.00 · 28.6%
Pd
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0495
eV/atom
形成能
-0.3586
eV/atom
校正后总能量
-29.5275
eV
原始总能量
-29.5275
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0372
eV
费米能级态密度
3.9327
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_273_spg166

分解产物

KGe2Pd3 K

计算时间

2025-05-02 11:04:37

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: agm009329028).

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 agm009329028
data_agm009329028
_cell_length_a     4.37950
_cell_length_b     4.37950
_cell_length_c     11.93660
_cell_angle_alpha  79.30364
_cell_angle_beta   100.69636
_cell_angle_gamma  119.99215
_cell_volume       193.67935
_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 0.89395 0.10605 0.18390 1.00000
  K2 K 0.10605 0.89395 0.81610 1.00000
  Ge1 Ge 0.62746 0.37254 0.38381 1.00000
  Ge2 Ge 0.37254 0.62746 0.61619 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.70220 0.29780 0.60510 1.00000
  Pd3 Pd 0.29780 0.70220 0.39490 1.00000
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