K9Na3Pb

Alexandria ALEX

Alex-ID: agm006014307 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

K9Na3Pb

Alex-ID

agm006014307

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

1,523.52

Å³

晶胞参数 a

11.3560

晶胞参数 b

11.3560

晶胞参数 c

12.4006

α 角

90.00

β 角

90.00

γ 角

107.69

组成

元素组成（原子分数）

组成信息

化学式

K9Na3Pb

18.00 · 69.2%

6.00 · 23.1%

2.00 · 7.7%

能量与稳定性

凸包上方能量

0.0607

eV/atom

形成能

0.0133

eV/atom

校正后总能量

-34.8250

原始总能量

-34.8250

电子结构

间接带隙

0.0000

直接带隙

0.0548

费米能级态密度

16.0925

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_380_spg20

分解产物

Na15Pb4 K KPb

计算时间

2023-08-13 15:09:02.298401

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: agm006014307).

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 agm006014307
data_agm006014307
_cell_length_a     11.35601
_cell_length_b     11.35601
_cell_length_c     12.40057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.69369
_cell_volume       1523.51621
_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 0.32815 0.90490 0.86469 1.00000
  K2 K 0.67185 0.09510 0.36469 1.00000
  K3 K 0.90490 0.32815 0.13531 1.00000
  K4 K 0.09510 0.67185 0.63531 1.00000
  K5 K 0.31838 0.40479 0.77685 1.00000
  K6 K 0.68162 0.59521 0.27685 1.00000
  K7 K 0.40479 0.31838 0.22315 1.00000
  K8 K 0.59521 0.68162 0.72315 1.00000
  K9 K 0.41265 0.72938 0.42119 1.00000
  K10 K 0.58735 0.27062 0.92119 1.00000
  K11 K 0.72938 0.41265 0.57881 1.00000
  K12 K 0.27062 0.58735 0.07881 1.00000
  K13 K 0.33778 0.10135 0.53646 1.00000
  K14 K 0.66222 0.89865 0.03646 1.00000
  K15 K 0.10135 0.33778 0.46354 1.00000
  K16 K 0.89865 0.66222 0.96354 1.00000
  K17 K 0.01328 0.98672 0.25000 1.00000
  K18 K 0.98672 0.01328 0.75000 1.00000
  Na1 Na 0.04813 0.66273 0.31331 1.00000
  Na2 Na 0.95187 0.33727 0.81331 1.00000
  Na3 Na 0.66273 0.04813 0.68669 1.00000
  Na4 Na 0.33727 0.95187 0.18669 1.00000
  Na5 Na 0.16689 0.16689 0.00000 1.00000
  Na6 Na 0.83311 0.83311 0.50000 1.00000
  Pb1 Pb 0.56218 0.56218 0.00000 1.00000
  Pb2 Pb 0.43782 0.43782 0.50000 1.00000

获取直接链接