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HgAuCl4

Alexandria ALEX

Alex-ID: agm005773349 · 空间群: I-4 (#82)

基础信息

化学式
HgAuCl4
Alex-ID
agm005773349
元素数
3
位点数
6
空间群
I-4 (#82)
晶系
tetragonal
体积
194.02
ų
晶胞参数 a
6.3187
Å
晶胞参数 b
6.3185
Å
晶胞参数 c
6.3180
Å
α 角
108.56
°
β 角
108.55
°
γ 角
111.32
°

组成

元素组成(原子分数)
组成信息
化学式
HgAuCl4
Hg
1.00 · 16.7%
Au
1.00 · 16.7%
Cl
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0756
eV/atom
形成能
-0.7392
eV/atom
校正后总能量
-13.0888
eV
原始总能量
-13.0888
eV

电子结构

间接带隙
0.2908
eV
直接带隙
0.5224
eV
费米能级态密度
0.4206
总磁矩
1.0476
μB

其他信息

原型 ID

ABC4_1534_spg119

分解产物

AuCl2 HgCl2

计算时间

2023-08-05 00:11:43.334339

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: agm005773349).

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 agm005773349
data_agm005773349
_cell_length_a     6.31870
_cell_length_b     6.31851
_cell_length_c     6.31797
_cell_angle_alpha  108.56105
_cell_angle_beta   108.55241
_cell_angle_gamma  111.31903
_cell_volume       194.01833
_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
  Hg1 Hg 0.75008 0.25009 0.50002 1.00000
  Au1 Au 0.49999 0.49999 1.00000 1.00000
  Cl1 Cl 0.19214 0.31820 0.54756 1.00000
  Cl2 Cl 0.77061 0.64454 0.45244 1.00000
  Cl3 Cl 0.35523 0.80793 0.12602 1.00000
  Cl4 Cl 0.68195 0.22924 0.87396 1.00000
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