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Hg3AsCl4

Alexandria ALEX

Alex-ID: agm006100899 · 空间群: Cc (#9)

基础信息

化学式
Hg3AsCl4
Alex-ID
agm006100899
元素数
3
位点数
16
空间群
Cc (#9)
晶系
monoclinic
体积
483.68
ų
晶胞参数 a
7.1054
Å
晶胞参数 b
7.2169
Å
晶胞参数 c
11.8272
Å
α 角
110.41
°
β 角
90.00
°
γ 角
119.49
°

组成

元素组成(原子分数)
组成信息
化学式
Hg3AsCl4
As
2.00 · 12.5%
Hg
6.00 · 37.5%
Cl
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1820
eV/atom
形成能
-0.6189
eV/atom
校正后总能量
-31.3986
eV
原始总能量
-31.3986
eV

电子结构

间接带隙
0.1832
eV
直接带隙
0.1873
eV
费米能级态密度
1.9991
总磁矩
1.9988
μB

其他信息

原型 ID

AB3C4_81_spg9

分解产物

AsCl3 As HgCl

计算时间

2023-09-21 22:02:09.807192

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: agm006100899).

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 agm006100899
data_agm006100899
_cell_length_a     7.10541
_cell_length_b     7.21694
_cell_length_c     11.82723
_cell_angle_alpha  110.41346
_cell_angle_beta   89.99990
_cell_angle_gamma  119.49018
_cell_volume       483.67939
_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
  As1 As 0.67591 0.00588 0.72533 1.00000
  As2 As 0.32997 0.00588 0.22533 1.00000
  Hg1 Hg 0.65064 0.30389 0.91213 1.00000
  Hg2 Hg 0.65325 0.30389 0.41213 1.00000
  Hg3 Hg 0.30428 0.64589 0.60393 1.00000
  Hg4 Hg 0.34161 0.64589 0.10393 1.00000
  Hg5 Hg 0.86620 0.81915 0.78271 1.00000
  Hg6 Hg 0.95295 0.81915 0.28271 1.00000
  Cl1 Cl 0.25569 0.24648 0.98418 1.00000
  Cl2 Cl 0.99079 0.24648 0.48418 1.00000
  Cl3 Cl 0.52266 0.35124 0.62556 1.00000
  Cl4 Cl 0.82858 0.35124 0.12556 1.00000
  Cl5 Cl 0.11163 0.67813 0.81667 1.00000
  Cl6 Cl 0.56650 0.67813 0.31667 1.00000
  Cl7 Cl 0.99173 0.72908 0.49934 1.00000
  Cl8 Cl 0.73735 0.72908 0.99934 1.00000
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