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KLiPtCl6

Alexandria ALEX

Alex-ID: agm063823948 · 空间群: P-31c (#163)

基础信息

化学式
KLiPtCl6
Alex-ID
agm063823948
元素数
4
位点数
18
空间群
P-31c (#163)
晶系
trigonal
体积
503.05
ų
晶胞参数 a
6.4669
Å
晶胞参数 b
6.4669
Å
晶胞参数 c
13.8895
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
KLiPtCl6
K
2.00 · 11.1%
Li
2.00 · 11.1%
Pt
2.00 · 11.1%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0191
eV/atom
形成能
-1.5033
eV/atom
校正后总能量
-60.3145
eV
原始总能量
-60.3145
eV

电子结构

间接带隙
2.0509
eV
直接带隙
2.0581
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_32_spg182

分解产物

Li2PtCl6 K2PtCl6

计算时间

2025-02-02 08:48:30

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: agm063823948).

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 agm063823948
data_agm063823948
_cell_length_a     6.46689
_cell_length_b     6.46689
_cell_length_c     13.88948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       503.04523
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.33333 0.66667 0.25000 1.00000
  Li2 Li 0.66667 0.33333 0.75000 1.00000
  Pt1 Pt 0.66667 0.33333 0.25000 1.00000
  Pt2 Pt 0.33333 0.66667 0.75000 1.00000
  Cl1 Cl 0.64674 0.62003 0.15236 1.00000
  Cl2 Cl 0.97328 0.35326 0.15236 1.00000
  Cl3 Cl 0.35326 0.97328 0.65236 1.00000
  Cl4 Cl 0.02672 0.64674 0.84764 1.00000
  Cl5 Cl 0.37997 0.35326 0.34764 1.00000
  Cl6 Cl 0.97328 0.62003 0.34764 1.00000
  Cl7 Cl 0.62003 0.97328 0.84764 1.00000
  Cl8 Cl 0.64674 0.02672 0.34764 1.00000
  Cl9 Cl 0.02672 0.37997 0.65236 1.00000
  Cl10 Cl 0.37997 0.02672 0.15236 1.00000
  Cl11 Cl 0.62003 0.64674 0.65236 1.00000
  Cl12 Cl 0.35326 0.37997 0.84764 1.00000
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