K(PtPb)3

Alexandria ALEX

Alex-ID: agm003548044 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

K(PtPb)3

Alex-ID

agm003548044

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

414.40

Å³

晶胞参数 a

7.5010

晶胞参数 b

7.5010

晶胞参数 c

9.5438

α 角

66.86

β 角

66.86

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

K(PtPb)3

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.1259

eV/atom

形成能

-0.1164

eV/atom

校正后总能量

-62.6121

原始总能量

-62.6121

电子结构

间接带隙

0.0000

直接带隙

0.0365

费米能级态密度

5.7911

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_293_spg148

分解产物

KPtPb2 KPt2 PtPb

计算时间

2022-03-25 11:28:44.301673

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: agm003548044).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003548044
data_agm003548044
_cell_length_a     7.50097
_cell_length_b     7.50097
_cell_length_c     9.54379
_cell_angle_alpha  66.86019
_cell_angle_beta   66.86019
_cell_angle_gamma  60.00000
_cell_volume       414.40203
_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 0.34648 0.34648 0.96055 1.00000
  K2 K 0.65352 0.65352 0.03945 1.00000
  Pt1 Pt 0.30252 0.53744 0.37792 1.00000
  Pt2 Pt 0.78212 0.30252 0.37792 1.00000
  Pt3 Pt 0.53744 0.78212 0.37792 1.00000
  Pt4 Pt 0.46256 0.21788 0.62208 1.00000
  Pt5 Pt 0.21788 0.69748 0.62208 1.00000
  Pt6 Pt 0.69748 0.46256 0.62208 1.00000
  Pb1 Pb 0.42446 0.85092 0.70031 1.00000
  Pb2 Pb 0.85092 0.02431 0.70031 1.00000
  Pb3 Pb 0.02431 0.42446 0.70031 1.00000
  Pb4 Pb 0.97569 0.57554 0.29969 1.00000
  Pb5 Pb 0.14908 0.97569 0.29969 1.00000
  Pb6 Pb 0.57554 0.14908 0.29969 1.00000

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