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AlHg2O2F5

Alexandria ALEX

Alex-ID: agm005240642 · 空间群: I4cm (#108)

基础信息

化学式
AlHg2O2F5
Alex-ID
agm005240642
元素数
4
位点数
20
空间群
I4cm (#108)
晶系
tetragonal
体积
267.86
ų
晶胞参数 a
7.0689
Å
晶胞参数 b
7.0689
Å
晶胞参数 c
7.0689
Å
α 角
113.70
°
β 角
113.70
°
γ 角
101.31
°

组成

元素组成(原子分数)
组成信息
化学式
AlHg2O2F5
Al
2.00 · 10.0%
Hg
4.00 · 20.0%
O
4.00 · 20.0%
F
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.3214
eV/atom
形成能
-1.9361
eV/atom
校正后总能量
-81.6947
eV
原始总能量
-78.8855
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0487
eV
费米能级态密度
3.4491
总磁矩
4.0012
μB

其他信息

原型 ID

AB2C2D5_28_spg108

分解产物

Hg4OF6 HgO5 Hg3(OF)2 AlF3

计算时间

2023-05-08 08:06:52.430149

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: agm005240642).

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 agm005240642
data_agm005240642
_cell_length_a     7.06889
_cell_length_b     7.06889
_cell_length_c     7.06889
_cell_angle_alpha  113.70210
_cell_angle_beta   113.70210
_cell_angle_gamma  101.30533
_cell_volume       267.85604
_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
  Al1 Al 0.72383 0.72383 0.00000 1.00000
  Al2 Al 0.22383 0.22383 0.00000 1.00000
  Hg1 Hg 0.31486 0.81486 0.16056 1.00000
  Hg2 Hg 0.65429 0.15429 0.83944 1.00000
  Hg3 Hg 0.15429 0.31486 0.50000 1.00000
  Hg4 Hg 0.81486 0.65429 0.50000 1.00000
  O1 O 0.13155 0.63155 0.76071 1.00000
  O2 O 0.87084 0.37084 0.23929 1.00000
  O3 O 0.37084 0.13155 0.50000 1.00000
  O4 O 0.63155 0.87084 0.50000 1.00000
  F1 F 0.52478 0.52478 0.00000 1.00000
  F2 F 0.02478 0.02478 0.00000 1.00000
  F3 F 0.52809 0.75658 0.77420 1.00000
  F4 F 0.98239 0.75390 0.22580 1.00000
  F5 F 0.48239 0.25658 0.22849 1.00000
  F6 F 0.02809 0.25390 0.77151 1.00000
  F7 F 0.75390 0.52809 0.77151 1.00000
  F8 F 0.75658 0.98239 0.22849 1.00000
  F9 F 0.25390 0.48239 0.22580 1.00000
  F10 F 0.25658 0.02809 0.77420 1.00000
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