导航

HEAS Data Platform · 材料科学计算数据库

Hg(AuF4)2

Alexandria ALEX

Alex-ID: agm044479867 · 空间群: I422 (#97)

基础信息

化学式
Hg(AuF4)2
Alex-ID
agm044479867
元素数
3
位点数
11
空间群
I422 (#97)
晶系
tetragonal
体积
177.86
ų
晶胞参数 a
6.6964
Å
晶胞参数 b
6.6964
Å
晶胞参数 c
6.6964
Å
α 角
128.72
°
β 角
128.72
°
γ 角
75.46
°

组成

元素组成(原子分数)
组成信息
化学式
Hg(AuF4)2
Hg
1.00 · 9.1%
Au
2.00 · 18.2%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-1.4796
eV/atom
校正后总能量
-34.5560
eV
原始总能量
-34.5560
eV

电子结构

间接带隙
1.7142
eV
直接带隙
1.7142
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_166_spg2

分解产物

Hg(AuF4)2

计算时间

2024-09-13 15:03:05.054395

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: agm044479867).

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 agm044479867
data_agm044479867
_cell_length_a     6.69636
_cell_length_b     6.69636
_cell_length_c     6.69636
_cell_angle_alpha  128.72218
_cell_angle_beta   128.72218
_cell_angle_gamma  75.45801
_cell_volume       177.85850
_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 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.75000 0.25000 0.50000 1.00000
  Au2 Au 0.25000 0.75000 0.50000 1.00000
  F1 F 0.45351 0.29888 0.51211 1.00000
  F2 F 0.70112 0.54649 0.48789 1.00000
  F3 F 0.05860 0.21323 0.51211 1.00000
  F4 F 0.54649 0.05860 0.84537 1.00000
  F5 F 0.78677 0.94140 0.48789 1.00000
  F6 F 0.29888 0.78677 0.84537 1.00000
  F7 F 0.94140 0.45351 0.15463 1.00000
  F8 F 0.21323 0.70112 0.15463 1.00000
获取直接链接