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Tl2Ge2SeS2

Alexandria ALEX

Alex-ID: agm004544271 · 空间群: C2/m (#12)

基础信息

化学式
Tl2Ge2SeS2
Alex-ID
agm004544271
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
200.13
ų
晶胞参数 a
5.3605
Å
晶胞参数 b
6.8305
Å
晶胞参数 c
7.0742
Å
α 角
59.61
°
β 角
67.74
°
γ 角
66.90
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2Ge2SeS2
Tl
2.00 · 28.6%
Ge
2.00 · 28.6%
Se
1.00 · 14.3%
S
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1169
eV/atom
形成能
-0.4261
eV/atom
校正后总能量
-28.6958
eV
原始总能量
-27.3688
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4512
eV
费米能级态密度
0.2598
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_415_spg12

分解产物

TlGeS2 Tl4GeSe4 Ge

计算时间

2022-06-23 02:23:59.501252

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: agm004544271).

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 agm004544271
data_agm004544271
_cell_length_a     5.36050
_cell_length_b     6.83050
_cell_length_c     7.07421
_cell_angle_alpha  59.60713
_cell_angle_beta   67.73591
_cell_angle_gamma  66.89646
_cell_volume       200.12619
_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 0.55191 0.19372 0.70247 1.00000
  Tl2 Tl 0.44809 0.80628 0.29753 1.00000
  Ge1 Ge 0.23705 0.67158 0.85433 1.00000
  Ge2 Ge 0.76295 0.32842 0.14567 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.23474 0.33723 0.19328 1.00000
  S2 S 0.76526 0.66277 0.80672 1.00000
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