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Ga2HgTe4

Alexandria ALEX

Alex-ID: agm003258397 · 空间群: I-42m (#121)

基础信息

化学式
Ga2HgTe4
Alex-ID
agm003258397
元素数
3
位点数
7
空间群
I-42m (#121)
晶系
tetragonal
体积
232.48
ų
晶胞参数 a
7.6657
Å
晶胞参数 b
7.6657
Å
晶胞参数 c
7.6657
Å
α 角
133.56
°
β 角
133.56
°
γ 角
67.77
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2HgTe4
Ga
2.00 · 28.6%
Hg
1.00 · 14.3%
Te
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0115
eV/atom
形成能
-0.2808
eV/atom
校正后总能量
-20.9516
eV
原始总能量
-20.9516
eV

电子结构

间接带隙
0.3398
eV
直接带隙
0.3398
eV
费米能级态密度
0.0395
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_34_spg121

分解产物

Ga2HgTe4

计算时间

2021-12-03 06:23:09.658815

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: agm003258397).

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 agm003258397
data_agm003258397
_cell_length_a     7.66573
_cell_length_b     7.66573
_cell_length_c     7.66573
_cell_angle_alpha  133.56427
_cell_angle_beta   133.56427
_cell_angle_gamma  67.76937
_cell_volume       232.47683
_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 0.75000 0.25000 0.50000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.84225 0.40439 0.00000 1.00000
  Te2 Te 0.40439 0.84225 0.00000 1.00000
  Te3 Te 0.15775 0.15775 0.56215 1.00000
  Te4 Te 0.59561 0.59561 0.43785 1.00000
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