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Ga2TeSe4

Alexandria ALEX

Alex-ID: agm003451609 · 空间群: I4/m (#87)

基础信息

化学式
Ga2TeSe4
Alex-ID
agm003451609
元素数
3
位点数
7
空间群
I4/m (#87)
晶系
tetragonal
体积
195.91
ų
晶胞参数 a
6.3793
Å
晶胞参数 b
6.3793
Å
晶胞参数 c
6.3793
Å
α 角
105.07
°
β 角
105.07
°
γ 角
118.69
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2TeSe4
Ga
2.00 · 28.6%
Te
1.00 · 14.3%
Se
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4284
eV/atom
校正后总能量
-26.1661
eV
原始总能量
-26.1661
eV

电子结构

间接带隙
1.4738
eV
直接带隙
1.7529
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_31_spg87

分解产物

Ga2TeSe4

计算时间

2022-02-17 10:15:32.604676

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: agm003451609).

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 agm003451609
data_agm003451609
_cell_length_a     6.37930
_cell_length_b     6.37930
_cell_length_c     6.37930
_cell_angle_alpha  105.06709
_cell_angle_beta   105.06709
_cell_angle_gamma  118.69195
_cell_volume       195.90927
_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 0.25000 0.75000 0.50000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33493 0.17196 0.50689 1.00000
  Se2 Se 0.82804 0.33493 0.16298 1.00000
  Se3 Se 0.17196 0.66507 0.83702 1.00000
  Se4 Se 0.66507 0.82804 0.49311 1.00000
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