K3(SbPb)2

Alexandria ALEX

Alex-ID: agm005560752 · 空间群: Pbcm (#57)

Alexandria Database API

基础信息

化学式

K3(SbPb)2

Alex-ID

agm005560752

元素数

位点数

空间群

Pbcm (#57)

晶系

orthorhombic

体积

1,116.06

Å³

晶胞参数 a

7.8356

晶胞参数 b

9.0975

晶胞参数 c

15.6565

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K3(SbPb)2

12.00 · 42.9%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0496

eV/atom

形成能

-0.2871

eV/atom

校正后总能量

-83.9112

原始总能量

-83.9112

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.5566

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3_603_spg57

分解产物

K8Sb4Pb KSbPb KPb2

计算时间

2023-06-07 11:19:44.518504

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: agm005560752).

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 agm005560752
data_agm005560752
_cell_length_a     7.83562
_cell_length_b     9.09748
_cell_length_c     15.65646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1116.06153
_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 0.07594 0.54743 0.11828 1.00000
  K2 K 0.92406 0.45257 0.61828 1.00000
  K3 K 0.92406 0.04743 0.38172 1.00000
  K4 K 0.07594 0.95257 0.88172 1.00000
  K5 K 0.92406 0.45257 0.88172 1.00000
  K6 K 0.07594 0.54743 0.38172 1.00000
  K7 K 0.07594 0.95257 0.61828 1.00000
  K8 K 0.92406 0.04743 0.11828 1.00000
  K9 K 0.36758 0.20176 0.25000 1.00000
  K10 K 0.63242 0.79824 0.75000 1.00000
  K11 K 0.63242 0.70176 0.25000 1.00000
  K12 K 0.36758 0.29824 0.75000 1.00000
  Sb1 Sb 0.31058 0.25000 0.00000 1.00000
  Sb2 Sb 0.68942 0.75000 0.50000 1.00000
  Sb3 Sb 0.68942 0.75000 0.00000 1.00000
  Sb4 Sb 0.31058 0.25000 0.50000 1.00000
  Sb5 Sb 0.78671 0.33546 0.25000 1.00000
  Sb6 Sb 0.21329 0.66454 0.75000 1.00000
  Sb7 Sb 0.21329 0.83546 0.25000 1.00000
  Sb8 Sb 0.78671 0.16454 0.75000 1.00000
  Pb1 Pb 0.64377 0.39505 0.06737 1.00000
  Pb2 Pb 0.35623 0.60495 0.56737 1.00000
  Pb3 Pb 0.35623 0.89505 0.43263 1.00000
  Pb4 Pb 0.64377 0.10495 0.93263 1.00000
  Pb5 Pb 0.35623 0.60495 0.93263 1.00000
  Pb6 Pb 0.64377 0.39505 0.43263 1.00000
  Pb7 Pb 0.64377 0.10495 0.56737 1.00000
  Pb8 Pb 0.35623 0.89505 0.06737 1.00000

获取直接链接