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K2Ge3Pt2

Alexandria ALEX

Alex-ID: agm009096324 · 空间群: C2/m (#12)

基础信息

化学式
K2Ge3Pt2
Alex-ID
agm009096324
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
169.36
ų
晶胞参数 a
6.6067
Å
晶胞参数 b
6.6067
Å
晶胞参数 c
8.2722
Å
α 角
54.49
°
β 角
125.51
°
γ 角
143.65
°

组成

元素组成(原子分数)
组成信息
化学式
K2Ge3Pt2
K
2.00 · 28.6%
Ge
3.00 · 42.9%
Pt
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0222
eV/atom
形成能
-0.3848
eV/atom
校正后总能量
-30.9262
eV
原始总能量
-30.9261
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0510
eV
费米能级态密度
1.8283
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_94_spg12

分解产物

K(GePt)2 KGe

计算时间

2025-05-02 11:11:01

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: agm009096324).

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 agm009096324
data_agm009096324
_cell_length_a     6.60669
_cell_length_b     6.60669
_cell_length_c     8.27221
_cell_angle_alpha  54.48746
_cell_angle_beta   125.51254
_cell_angle_gamma  143.64841
_cell_volume       169.36036
_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 0.85775 0.14225 0.74100 1.00000
  K2 K 0.14225 0.85775 0.25900 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.64919 0.35081 0.94411 1.00000
  Ge3 Ge 0.35081 0.64919 0.05589 1.00000
  Pt1 Pt 0.88623 0.11377 0.28416 1.00000
  Pt2 Pt 0.11377 0.88623 0.71584 1.00000
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