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K2PbF8

Alexandria ALEX

Alex-ID: agm005874075 · 空间群: C2/m (#12)

基础信息

化学式
K2PbF8
Alex-ID
agm005874075
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
229.75
ų
晶胞参数 a
3.8802
Å
晶胞参数 b
6.9505
Å
晶胞参数 c
8.9615
Å
α 角
97.37
°
β 角
90.32
°
γ 角
106.37
°

组成

元素组成(原子分数)
组成信息
化学式
K2PbF8
Pb
1.00 · 9.1%
K
2.00 · 18.2%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1220
eV/atom
形成能
-2.1976
eV/atom
校正后总能量
-41.4507
eV
原始总能量
-41.4507
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2105
eV
费米能级态密度
6.3405
总磁矩
0.6781
μB

其他信息

原型 ID

AB2C8_1503_spg12

分解产物

KF5 KPbF5 K2PbF6

计算时间

2023-10-16 00:37:45.627592

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: agm005874075).

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 agm005874075
data_agm005874075
_cell_length_a     3.88025
_cell_length_b     6.95046
_cell_length_c     8.96151
_cell_angle_alpha  97.37093
_cell_angle_beta   90.32147
_cell_angle_gamma  106.37460
_cell_volume       229.74631
_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
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  K1 K 0.73896 0.48670 0.77248 1.00000
  K2 K 0.26104 0.51330 0.22752 1.00000
  F1 F 0.45454 0.90678 0.21461 1.00000
  F2 F 0.66587 0.32966 0.05069 1.00000
  F3 F 0.75180 0.50121 0.48536 1.00000
  F4 F 0.94340 0.88929 0.87749 1.00000
  F5 F 0.24820 0.49879 0.51464 1.00000
  F6 F 0.33413 0.67034 0.94931 1.00000
  F7 F 0.54546 0.09322 0.78539 1.00000
  F8 F 0.05660 0.11071 0.12251 1.00000
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