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K2HgPbF6

Alexandria ALEX

Alex-ID: agm062737232 · 空间群: C2 (#5)

基础信息

化学式
K2HgPbF6
Alex-ID
agm062737232
元素数
4
位点数
10
空间群
C2 (#5)
晶系
monoclinic
体积
193.64
ų
晶胞参数 a
6.5189
Å
晶胞参数 b
6.4420
Å
晶胞参数 c
6.4541
Å
α 角
60.72
°
β 角
60.38
°
γ 角
60.28
°

组成

元素组成(原子分数)
组成信息
化学式
K2HgPbF6
K
2.00 · 20.0%
Hg
1.00 · 10.0%
Pb
1.00 · 10.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0128
eV/atom
形成能
-2.5296
eV/atom
校正后总能量
-40.0925
eV
原始总能量
-40.0925
eV

电子结构

间接带隙
2.3977
eV
直接带隙
2.8356
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_376_spg139

分解产物

KHgF3 KPbF3

计算时间

2025-02-25 18:16:42

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: agm062737232).

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 agm062737232
data_agm062737232
_cell_length_a     6.51894
_cell_length_b     6.44202
_cell_length_c     6.45407
_cell_angle_alpha  60.71827
_cell_angle_beta   60.38360
_cell_angle_gamma  60.27695
_cell_volume       193.63898
_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 0.22711 0.22707 0.27642 1.00000
  K2 K 0.77330 0.72245 0.77300 1.00000
  Hg1 Hg 0.00042 0.99781 0.00141 1.00000
  Pb1 Pb 0.50011 0.49628 0.50291 1.00000
  F1 F 0.63777 0.29406 0.19501 1.00000
  F2 F 0.16482 0.80796 0.32499 1.00000
  F3 F 0.36275 0.80339 0.70592 1.00000
  F4 F 0.83155 0.67763 0.18981 1.00000
  F5 F 0.81550 0.16584 0.69530 1.00000
  F6 F 0.18769 0.30150 0.83626 1.00000
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