KSnPb3

Alexandria ALEX

Alex-ID: agm005807288 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KSnPb3

Alex-ID

agm005807288

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

717.83

Å³

晶胞参数 a

7.2631

晶胞参数 b

11.3754

晶胞参数 c

10.5628

α 角

122.58

β 角

100.55

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KSnPb3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0722

eV/atom

形成能

-0.0593

eV/atom

校正后总能量

-66.1055

原始总能量

-66.1055

电子结构

间接带隙

0.0000

直接带隙

0.0166

费米能级态密度

7.8985

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_6526_spg15

分解产物

KPb2 K4Sn9 Pb

计算时间

2023-07-04 11:56:13.795381

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: agm005807288).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005807288
data_agm005807288
_cell_length_a     7.26305
_cell_length_b     11.37541
_cell_length_c     10.56282
_cell_angle_alpha  122.57917
_cell_angle_beta   100.54581
_cell_angle_gamma  90.00000
_cell_volume       717.82583
_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 0.75000 0.03436 1.00000 1.00000
  K2 K 0.25000 0.96564 0.00000 1.00000
  K3 K 0.75000 0.64374 1.00000 1.00000
  K4 K 0.25000 0.35626 0.00000 1.00000
  Sn1 Sn 0.29231 0.74852 0.16613 1.00000
  Sn2 Sn 0.20769 0.58239 0.83387 1.00000
  Sn3 Sn 0.70769 0.25148 0.83387 1.00000
  Sn4 Sn 0.79231 0.41761 0.16613 1.00000
  Pb1 Pb 0.40398 0.98642 0.63020 1.00000
  Pb2 Pb 0.09602 0.35622 0.36980 1.00000
  Pb3 Pb 0.59602 0.01358 0.36980 1.00000
  Pb4 Pb 0.90398 0.64378 0.63020 1.00000
  Pb5 Pb 0.07986 0.01864 0.37098 1.00000
  Pb6 Pb 0.42014 0.64766 0.62902 1.00000
  Pb7 Pb 0.92014 0.98136 0.62902 1.00000
  Pb8 Pb 0.57986 0.35234 0.37098 1.00000
  Pb9 Pb 0.59474 0.68823 0.37117 1.00000
  Pb10 Pb 0.90526 0.31705 0.62883 1.00000
  Pb11 Pb 0.40526 0.31177 0.62883 1.00000
  Pb12 Pb 0.09474 0.68295 0.37117 1.00000

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