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K3PPt2

Alexandria ALEX

Alex-ID: agm005673556 · 空间群: C2/c (#15)

基础信息

化学式
K3PPt2
Alex-ID
agm005673556
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
377.63
ų
晶胞参数 a
7.0821
Å
晶胞参数 b
7.0821
Å
晶胞参数 c
7.6059
Å
α 角
84.26
°
β 角
84.26
°
γ 角
88.63
°

组成

元素组成(原子分数)
组成信息
化学式
K3PPt2
K
6.00 · 50.0%
P
2.00 · 16.7%
Pt
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0468
eV/atom
形成能
-0.3532
eV/atom
校正后总能量
-46.0234
eV
原始总能量
-46.0234
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2779
eV
费米能级态密度
3.2029
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2055_spg15

分解产物

K2PPt K KPt2

计算时间

2023-08-24 08:52:59.279651

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: agm005673556).

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 agm005673556
data_agm005673556
_cell_length_a     7.08213
_cell_length_b     7.08213
_cell_length_c     7.60587
_cell_angle_alpha  84.25591
_cell_angle_beta   84.25590
_cell_angle_gamma  88.62561
_cell_volume       377.62561
_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 0.36617 0.63383 0.25000 1.00000
  K2 K 0.63383 0.36617 0.75000 1.00000
  K3 K 0.12467 0.25250 0.99934 1.00000
  K4 K 0.74750 0.87533 0.50066 1.00000
  K5 K 0.87533 0.74750 0.00066 1.00000
  K6 K 0.25250 0.12467 0.49934 1.00000
  P1 P 0.70079 0.29921 0.25000 1.00000
  P2 P 0.29921 0.70079 0.75000 1.00000
  Pt1 Pt 0.91348 0.44749 0.37516 1.00000
  Pt2 Pt 0.55251 0.08652 0.12484 1.00000
  Pt3 Pt 0.44749 0.91348 0.87516 1.00000
  Pt4 Pt 0.08652 0.55251 0.62484 1.00000
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