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Hg4I3Cl4

Alexandria ALEX

Alex-ID: agm005705583 · 空间群: P-1 (#2)

基础信息

化学式
Hg4I3Cl4
Alex-ID
agm005705583
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
417.00
ų
晶胞参数 a
6.4406
Å
晶胞参数 b
14.2803
Å
晶胞参数 c
7.2322
Å
α 角
86.83
°
β 角
116.53
°
γ 角
131.39
°

组成

元素组成(原子分数)
组成信息
化学式
Hg4I3Cl4
Hg
4.00 · 36.4%
I
3.00 · 27.3%
Cl
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0769
eV/atom
形成能
-0.5866
eV/atom
校正后总能量
-17.5616
eV
原始总能量
-17.5616
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.1740
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_152_spg2

分解产物

HgI2 HgCl2 HgCl

计算时间

2023-06-30 02:17:25.699098

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: agm005705583).

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 agm005705583
data_agm005705583
_cell_length_a     6.44064
_cell_length_b     14.28025
_cell_length_c     7.23220
_cell_angle_alpha  86.82760
_cell_angle_beta   116.52561
_cell_angle_gamma  131.38971
_cell_volume       417.00336
_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 0.35676 0.18959 0.53315 1.00000
  Hg2 Hg 0.87616 0.32935 0.25607 1.00000
  Hg3 Hg 0.64324 0.81041 0.46685 1.00000
  Hg4 Hg 0.12384 0.67065 0.74393 1.00000
  I1 I 0.36192 0.32488 0.25521 1.00000
  I2 I 0.63808 0.67512 0.74479 1.00000
  I3 I 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.18914 0.79160 0.46982 1.00000
  Cl2 Cl 0.81086 0.20840 0.53018 1.00000
  Cl3 Cl 0.71821 0.91441 0.19584 1.00000
  Cl4 Cl 0.28179 0.08559 0.80416 1.00000
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