导航

HEAS Data Platform · 材料科学计算数据库

Tl2ZnGeTe4

Alexandria ALEX

Alex-ID: agm002193552 · 空间群: I-42m (#121)

基础信息

化学式
Tl2ZnGeTe4
Alex-ID
agm002193552
元素数
4
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
254.96
ų
晶胞参数 a
6.9886
Å
晶胞参数 b
6.9886
Å
晶胞参数 c
6.9883
Å
α 角
104.14
°
β 角
104.14
°
γ 角
120.76
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2ZnGeTe4
Zn
1.00 · 12.5%
Tl
2.00 · 25.0%
Te
4.00 · 50.0%
Ge
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0090
eV/atom
形成能
-0.2656
eV/atom
校正后总能量
-25.3195
eV
原始总能量
-25.3195
eV

电子结构

间接带隙
0.3665
eV
直接带隙
0.3665
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_11_spg121

分解产物

Tl2GeTe3 ZnTe

计算时间

2018-06-01 12:07:07

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: agm002193552).

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 agm002193552
data_agm002193552
_cell_length_a     6.98858
_cell_length_b     6.98858
_cell_length_c     6.98829
_cell_angle_alpha  104.14279
_cell_angle_beta   104.14281
_cell_angle_gamma  120.75676
_cell_volume       254.95895
_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
  Zn1 Zn 0.49999 0.49999 0.00000 1.00000
  Tl1 Tl 0.00001 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00001 0.50000 1.00000
  Te1 Te 0.07315 0.07315 0.66242 1.00000
  Te2 Te 0.58927 0.92682 0.99999 1.00000
  Te3 Te 0.92682 0.58927 0.99999 1.00000
  Te4 Te 0.41075 0.41075 0.33759 1.00000
  Ge1 Ge 1.00000 1.00000 1.00000 1.00000
获取直接链接