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In3Hg5

Alexandria ALEX

Alex-ID: agm009778685 · 空间群: P-1 (#2)

基础信息

化学式
In3Hg5
Alex-ID
agm009778685
元素数
2
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
213.71
ų
晶胞参数 a
6.3784
Å
晶胞参数 b
5.6265
Å
晶胞参数 c
9.0210
Å
α 角
133.96
°
β 角
72.65
°
γ 角
113.43
°

组成

元素组成(原子分数)
组成信息
化学式
In3Hg5
In
3.00 · 37.5%
Hg
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0561
eV/atom
形成能
0.0561
eV/atom
校正后总能量
-9.6651
eV
原始总能量
-9.6651
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
2.2999
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_1_spg65

分解产物

Hg In

计算时间

2024-05-14 06:06:15.946595

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: agm009778685).

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 agm009778685
data_agm009778685
_cell_length_a     6.37842
_cell_length_b     5.62645
_cell_length_c     9.02099
_cell_angle_alpha  133.95789
_cell_angle_beta   72.64868
_cell_angle_gamma  113.43303
_cell_volume       213.70594
_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
  In1 In 0.60359 0.22713 0.74352 1.00000
  In2 In 0.39641 0.77287 0.25648 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.24761 0.48318 0.48680 1.00000
  Hg2 Hg 0.75239 0.51682 0.51320 1.00000
  Hg3 Hg 0.11514 0.26120 0.75182 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Hg5 Hg 0.88486 0.73881 0.24818 1.00000
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