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Ga2Hg(TeI)2

Alexandria ALEX

Alex-ID: agm090454790 · 空间群: P1 (#1)

基础信息

化学式
Ga2Hg(TeI)2
Alex-ID
agm090454790
元素数
4
位点数
7
空间群
P1 (#1)
晶系
triclinic
体积
288.48
ų
晶胞参数 a
4.1905
Å
晶胞参数 b
6.2932
Å
晶胞参数 c
11.5039
Å
α 角
105.29
°
β 角
80.72
°
γ 角
89.83
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2Hg(TeI)2
Ga
2.00 · 28.6%
Hg
1.00 · 14.3%
Te
2.00 · 28.6%
I
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0427
eV/atom
形成能
-0.3212
eV/atom
校正后总能量
-18.0513
eV
原始总能量
-18.0513
eV

电子结构

间接带隙
0.7635
eV
直接带隙
0.9325
eV
费米能级态密度
-0.0416
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_16_spg166

分解产物

GaTeI Hg

计算时间

2025-06-22 16:38:10

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: agm090454790).

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 agm090454790
data_agm090454790
_cell_length_a     4.19052
_cell_length_b     6.29322
_cell_length_c     11.50391
_cell_angle_alpha  105.29091
_cell_angle_beta   80.72251
_cell_angle_gamma  89.83197
_cell_volume       288.48225
_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
  Ga1 Ga 0.69705 0.52393 0.62290 1.00000
  Ga2 Ga 0.30696 0.47417 0.37559 1.00000
  Hg1 Hg 0.98853 0.00486 0.00429 1.00000
  Te1 Te 0.79614 0.21872 0.40239 1.00000
  Te2 Te 0.20794 0.77927 0.59601 1.00000
  I1 I 0.38779 0.61624 0.18730 1.00000
  I2 I 0.61559 0.38283 0.81152 1.00000
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