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K2HgCl5

Alexandria ALEX

Alex-ID: agm003472274 · 空间群: Cmcm (#63)

基础信息

化学式
K2HgCl5
Alex-ID
agm003472274
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
578.74
ų
晶胞参数 a
5.9190
Å
晶胞参数 b
8.0639
Å
晶胞参数 c
13.0348
Å
α 角
90.00
°
β 角
90.00
°
γ 角
111.53
°

组成

元素组成(原子分数)
组成信息
化学式
K2HgCl5
K
4.00 · 25.0%
Hg
2.00 · 12.5%
Cl
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1122
eV/atom
形成能
-1.4731
eV/atom
校正后总能量
-41.2387
eV
原始总能量
-41.2387
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
13.6208
总磁矩
0.0153
μB

其他信息

原型 ID

AB2C5_468_spg63

分解产物

K2HgCl4 KCl3 KHgCl3

计算时间

2022-02-20 12:02:56.515161

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: agm003472274).

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 agm003472274
data_agm003472274
_cell_length_a     5.91901
_cell_length_b     8.06393
_cell_length_c     13.03477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.53105
_cell_volume       578.74076
_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 0.83462 0.66925 0.41169 1.00000
  K2 K 0.83462 0.66925 0.08831 1.00000
  K3 K 0.16538 0.33075 0.58831 1.00000
  K4 K 0.16538 0.33075 0.91169 1.00000
  Hg1 Hg 0.84107 0.68214 0.75000 1.00000
  Hg2 Hg 0.15893 0.31786 0.25000 1.00000
  Cl1 Cl 0.95615 0.91229 0.89160 1.00000
  Cl2 Cl 0.95615 0.91229 0.60840 1.00000
  Cl3 Cl 0.28197 0.56394 0.38630 1.00000
  Cl4 Cl 0.28197 0.56394 0.11370 1.00000
  Cl5 Cl 0.67953 0.35905 0.25000 1.00000
  Cl6 Cl 0.32047 0.64095 0.75000 1.00000
  Cl7 Cl 0.71803 0.43606 0.61370 1.00000
  Cl8 Cl 0.71803 0.43606 0.88630 1.00000
  Cl9 Cl 0.04385 0.08771 0.10840 1.00000
  Cl10 Cl 0.04385 0.08771 0.39160 1.00000
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