导航

HEAS Data Platform · 材料科学计算数据库

TlGeTe2

Alexandria ALEX

Alex-ID: agm005720002 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
TlGeTe2
Alex-ID
agm005720002
元素数
3
位点数
32
空间群
C2/c (#15)
晶系
monoclinic
体积
1,150.05
ų
晶胞参数 a
8.3694
Å
晶胞参数 b
8.3694
Å
晶胞参数 c
16.6419
Å
α 角
83.37
°
β 角
83.37
°
γ 角
90.11
°

组成

元素组成（原子分数）
组成信息
化学式
TlGeTe2
Tl
8.00 · 25.0%
Ge
8.00 · 25.0%
Te
16.00 · 50.0%

能量与稳定性

凸包上方能量
0.0663
eV/atom
形成能
-0.1159
eV/atom
校正后总能量
-109.8449
eV
原始总能量
-109.8449
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0392
eV
费米能级态密度
12.0770
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_635_spg15

分解产物

Tl2GeTe3 GeTe

计算时间

2023-07-12 06:09:03.800528

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: agm005720002).

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 agm005720002
data_agm005720002
_cell_length_a     8.36936
_cell_length_b     8.36936
_cell_length_c     16.64190
_cell_angle_alpha  83.37400
_cell_angle_beta   83.37400
_cell_angle_gamma  90.10921
_cell_volume       1150.04573
_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
  Tl1 Tl 0.66188 0.71640 0.88123 1.00000
  Tl2 Tl 0.28360 0.33812 0.61877 1.00000
  Tl3 Tl 0.33812 0.28360 0.11877 1.00000
  Tl4 Tl 0.71640 0.66188 0.38123 1.00000
  Tl5 Tl 0.14956 0.84218 0.59201 1.00000
  Tl6 Tl 0.15782 0.85044 0.90799 1.00000
  Tl7 Tl 0.85044 0.15782 0.40799 1.00000
  Tl8 Tl 0.84218 0.14956 0.09201 1.00000
  Ge1 Ge 0.41361 0.28926 0.83004 1.00000
  Ge2 Ge 0.71074 0.58639 0.66996 1.00000
  Ge3 Ge 0.58639 0.71074 0.16996 1.00000
  Ge4 Ge 0.28926 0.41361 0.33004 1.00000
  Ge5 Ge 0.71882 0.09113 0.66502 1.00000
  Ge6 Ge 0.90887 0.28118 0.83498 1.00000
  Ge7 Ge 0.28118 0.90887 0.33498 1.00000
  Ge8 Ge 0.09113 0.71882 0.16502 1.00000
  Te1 Te 0.62187 0.29944 0.94331 1.00000
  Te2 Te 0.70056 0.37813 0.55669 1.00000
  Te3 Te 0.37813 0.70056 0.05669 1.00000
  Te4 Te 0.29944 0.62187 0.44331 1.00000
  Te5 Te 0.42306 0.01017 0.75151 1.00000
  Te6 Te 0.98983 0.57694 0.74849 1.00000
  Te7 Te 0.57694 0.98983 0.24849 1.00000
  Te8 Te 0.01017 0.42306 0.25151 1.00000
  Te9 Te 0.74714 0.85660 0.56310 1.00000
  Te10 Te 0.14340 0.25286 0.93690 1.00000
  Te11 Te 0.25286 0.14340 0.43690 1.00000
  Te12 Te 0.85660 0.74714 0.06310 1.00000
  Te13 Te 0.97897 0.02103 0.75000 1.00000
  Te14 Te 0.02103 0.97897 0.25000 1.00000
  Te15 Te 0.39650 0.60350 0.75000 1.00000
  Te16 Te 0.60350 0.39650 0.25000 1.00000
获取直接链接