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Li2GaHg6

Alexandria ALEX

Alex-ID: agm003500519 · 空间群: C2/c (#15)

基础信息

化学式
Li2GaHg6
Alex-ID
agm003500519
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
403.87
ų
晶胞参数 a
5.3626
Å
晶胞参数 b
8.8442
Å
晶胞参数 c
8.8442
Å
α 角
77.37
°
β 角
82.71
°
γ 角
82.71
°

组成

元素组成(原子分数)
组成信息
化学式
Li2GaHg6
Li
4.00 · 22.2%
Ga
2.00 · 11.1%
Hg
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0601
eV/atom
形成能
-0.0943
eV/atom
校正后总能量
-19.7427
eV
原始总能量
-19.7427
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0481
eV
费米能级态密度
7.1952
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_645_spg15

分解产物

Li2Ga7 Hg LiHg

计算时间

2022-02-28 12:23:14.579771

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: agm003500519).

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 agm003500519
data_agm003500519
_cell_length_a     5.36260
_cell_length_b     8.84417
_cell_length_c     8.84417
_cell_angle_alpha  77.37147
_cell_angle_beta   82.70945
_cell_angle_gamma  82.70945
_cell_volume       403.86610
_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
  Li1 Li 0.41965 0.54066 0.79225 1.00000
  Li2 Li 0.08035 0.20775 0.45934 1.00000
  Li3 Li 0.58035 0.45934 0.20775 1.00000
  Li4 Li 0.91965 0.79225 0.54066 1.00000
  Ga1 Ga 0.25000 0.12906 0.87094 1.00000
  Ga2 Ga 0.75000 0.87094 0.12906 1.00000
  Hg1 Hg 0.47922 0.67909 0.42582 1.00000
  Hg2 Hg 0.02078 0.57418 0.32091 1.00000
  Hg3 Hg 0.52078 0.32091 0.57418 1.00000
  Hg4 Hg 0.97922 0.42582 0.67909 1.00000
  Hg5 Hg 0.62550 0.10919 0.34935 1.00000
  Hg6 Hg 0.87450 0.65065 0.89081 1.00000
  Hg7 Hg 0.37450 0.89081 0.65065 1.00000
  Hg8 Hg 0.12550 0.34935 0.10919 1.00000
  Hg9 Hg 0.32961 0.75567 0.01478 1.00000
  Hg10 Hg 0.17039 0.98522 0.24433 1.00000
  Hg11 Hg 0.67039 0.24433 0.98522 1.00000
  Hg12 Hg 0.82961 0.01478 0.75567 1.00000
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