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K3Ge4Pt7

Alexandria ALEX

Alex-ID: agm005693013 · 空间群: C2/m (#12)

基础信息

化学式
K3Ge4Pt7
Alex-ID
agm005693013
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
308.15
ų
晶胞参数 a
4.2972
Å
晶胞参数 b
8.8657
Å
晶胞参数 c
8.6798
Å
α 角
79.70
°
β 角
75.56
°
γ 角
75.92
°

组成

元素组成(原子分数)
组成信息
化学式
K3Ge4Pt7
K
3.00 · 21.4%
Ge
4.00 · 28.6%
Pt
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0966
eV/atom
形成能
-0.3123
eV/atom
校正后总能量
-68.7644
eV
原始总能量
-68.7644
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.7055
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_33_spg12

分解产物

K(GePt)2 KGe3Pt5 KPt2

计算时间

2023-07-01 10:54:08.803163

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: agm005693013).

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 agm005693013
data_agm005693013
_cell_length_a     4.29719
_cell_length_b     8.86570
_cell_length_c     8.67984
_cell_angle_alpha  79.69644
_cell_angle_beta   75.55726
_cell_angle_gamma  75.92466
_cell_volume       308.14727
_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 0.27796 0.22149 0.22234 1.00000
  K2 K 0.72204 0.77851 0.77766 1.00000
  K3 K 1.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.67726 0.51834 0.12783 1.00000
  Ge2 Ge 0.32275 0.48165 0.87216 1.00000
  Ge3 Ge 0.89179 0.90180 0.31461 1.00000
  Ge4 Ge 0.10821 0.09821 0.68539 1.00000
  Pt1 Pt 0.31120 0.90581 0.47180 1.00000
  Pt2 Pt 0.50038 0.15675 0.84350 1.00000
  Pt3 Pt 0.87835 0.33814 0.90530 1.00000
  Pt4 Pt 0.68879 0.09419 0.52820 1.00000
  Pt5 Pt 0.12165 0.66185 0.09470 1.00000
  Pt6 Pt 1.00000 0.00000 1.00000 1.00000
  Pt7 Pt 0.49962 0.84326 0.15650 1.00000
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