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In6GaHg8

Alexandria ALEX

Alex-ID: agm005998162 · 空间群: R-3 (#148)

基础信息

化学式
In6GaHg8
Alex-ID
agm005998162
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
404.99
ų
晶胞参数 a
7.4524
Å
晶胞参数 b
7.4524
Å
晶胞参数 c
7.4524
Å
α 角
82.86
°
β 角
82.86
°
γ 角
82.86
°

组成

元素组成(原子分数)
组成信息
化学式
In6GaHg8
In
6.00 · 40.0%
Ga
1.00 · 6.7%
Hg
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0724
eV/atom
形成能
0.0724
eV/atom
校正后总能量
-21.4489
eV
原始总能量
-21.4489
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
4.3161
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_109_spg166

分解产物

In Ga Hg

计算时间

2023-08-31 05:47:36.463930

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: agm005998162).

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 agm005998162
data_agm005998162
_cell_length_a     7.45244
_cell_length_b     7.45242
_cell_length_c     7.45242
_cell_angle_alpha  82.85528
_cell_angle_beta   82.85535
_cell_angle_gamma  82.85512
_cell_volume       404.99415
_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 0.70306 0.35874 0.94535 1.00000
  In2 In 0.94535 0.70306 0.35874 1.00000
  In3 In 0.35874 0.94535 0.70306 1.00000
  In4 In 0.29694 0.64126 0.05465 1.00000
  In5 In 0.05465 0.29694 0.64126 1.00000
  In6 In 0.64126 0.05465 0.29694 1.00000
  Ga1 Ga 1.00000 1.00000 1.00000 1.00000
  Hg1 Hg 0.39795 0.39795 0.39795 1.00000
  Hg2 Hg 0.60205 0.60205 0.60205 1.00000
  Hg3 Hg 0.32441 0.23993 0.95878 1.00000
  Hg4 Hg 0.95878 0.32441 0.23992 1.00000
  Hg5 Hg 0.23992 0.95878 0.32441 1.00000
  Hg6 Hg 0.67559 0.76008 0.04122 1.00000
  Hg7 Hg 0.04122 0.67559 0.76008 1.00000
  Hg8 Hg 0.76008 0.04122 0.67559 1.00000
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