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MgHg3(Cl4O3)2

Alexandria ALEX

Alex-ID: agm005229367 · 空间群: P-1 (#2)

基础信息

化学式
MgHg3(Cl4O3)2
Alex-ID
agm005229367
元素数
4
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
472.26
ų
晶胞参数 a
6.1356
Å
晶胞参数 b
10.2165
Å
晶胞参数 c
8.3576
Å
α 角
68.19
°
β 角
93.91
°
γ 角
79.18
°

组成

元素组成(原子分数)
组成信息
化学式
MgHg3(Cl4O3)2
Mg
1.00 · 5.6%
Hg
3.00 · 16.7%
Cl
8.00 · 44.4%
O
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.4683
eV/atom
形成能
-0.6257
eV/atom
校正后总能量
-53.7209
eV
原始总能量
-49.5072
eV

电子结构

间接带隙
0.3027
eV
直接带隙
0.3088
eV
费米能级态密度
0.7844
总磁矩
8.0339
μB

其他信息

原型 ID

AB3C6D8_11_spg2

分解产物

Hg(ClO)2 MgCl2

计算时间

2023-05-08 00:35:31.853887

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: agm005229367).

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 agm005229367
data_agm005229367
_cell_length_a     6.13561
_cell_length_b     10.21652
_cell_length_c     8.35757
_cell_angle_alpha  68.19371
_cell_angle_beta   93.90815
_cell_angle_gamma  79.17985
_cell_volume       472.26322
_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
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.69020 0.60326 0.80494 1.00000
  Hg3 Hg 0.30980 0.39674 0.19506 1.00000
  Cl1 Cl 0.23672 0.81082 0.22610 1.00000
  Cl2 Cl 0.76328 0.18918 0.77390 1.00000
  Cl3 Cl 0.27199 0.43846 0.89910 1.00000
  Cl4 Cl 0.72801 0.56154 0.10090 1.00000
  Cl5 Cl 0.91614 0.16297 0.30301 1.00000
  Cl6 Cl 0.08386 0.83703 0.69699 1.00000
  Cl7 Cl 0.29307 0.37689 0.48225 1.00000
  Cl8 Cl 0.70693 0.62311 0.51775 1.00000
  O1 O 0.59216 0.88154 0.34037 1.00000
  O2 O 0.40784 0.11846 0.65963 1.00000
  O3 O 0.20178 0.12715 0.32535 1.00000
  O4 O 0.79822 0.87285 0.67465 1.00000
  O5 O 0.35291 0.84580 0.67061 1.00000
  O6 O 0.64709 0.15420 0.32939 1.00000
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