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K13Pb2

Alexandria ALEX

Alex-ID: agm003286147 · 空间群: P-1 (#2)

基础信息

化学式
K13Pb2
Alex-ID
agm003286147
元素数
2
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
909.16
ų
晶胞参数 a
8.4173
Å
晶胞参数 b
10.3008
Å
晶胞参数 c
11.7541
Å
α 角
113.58
°
β 角
88.25
°
γ 角
102.74
°

组成

元素组成(原子分数)
组成信息
化学式
K13Pb2
K
13.00 · 86.7%
Pb
2.00 · 13.3%

能量与稳定性

凸包上方能量
0.0288
eV/atom
形成能
-0.0348
eV/atom
校正后总能量
-22.2678
eV
原始总能量
-22.2678
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
9.9340
总磁矩
0.0004
μB

其他信息

原型 ID

A2B13_32_spg2

分解产物

KPb K

计算时间

2022-01-14 14:25:54.912766

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: agm003286147).

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 agm003286147
data_agm003286147
_cell_length_a     8.41728
_cell_length_b     10.30077
_cell_length_c     11.75406
_cell_angle_alpha  113.57926
_cell_angle_beta   88.24604
_cell_angle_gamma  102.73728
_cell_volume       909.16268
_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 0.77445 0.57847 0.95776 1.00000
  K2 K 0.22555 0.42153 0.04224 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.16542 0.98471 0.65425 1.00000
  K5 K 0.83458 0.01529 0.34575 1.00000
  K6 K 0.04644 0.43798 0.63024 1.00000
  K7 K 0.95356 0.56202 0.36976 1.00000
  K8 K 0.48588 0.65251 0.43810 1.00000
  K9 K 0.51412 0.34749 0.56190 1.00000
  K10 K 0.42733 0.76684 0.86128 1.00000
  K11 K 0.57267 0.23316 0.13872 1.00000
  K12 K 0.70698 0.07689 0.73745 1.00000
  K13 K 0.29302 0.92311 0.26255 1.00000
  Pb1 Pb 0.80471 0.72338 0.69587 1.00000
  Pb2 Pb 0.19529 0.27662 0.30413 1.00000
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