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Tl2Ag5S4

Alexandria ALEX

Alex-ID: agm003365754 · 空间群: Fmmm (#69)

基础信息

化学式
Tl2Ag5S4
Alex-ID
agm003365754
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
261.70
ų
晶胞参数 a
6.0031
Å
晶胞参数 b
7.1433
Å
晶胞参数 c
7.3647
Å
α 角
80.14
°
β 角
65.95
°
γ 角
65.15
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2Ag5S4
Tl
2.00 · 18.2%
Ag
5.00 · 45.5%
S
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0911
eV/atom
形成能
-0.2772
eV/atom
校正后总能量
-38.5477
eV
原始总能量
-35.8938
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.9005
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_20_spg69

分解产物

TlAgS Ag2S Tl2S5

计算时间

2022-02-05 16:44:29.669957

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: agm003365754).

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 agm003365754
data_agm003365754
_cell_length_a     6.00310
_cell_length_b     7.14327
_cell_length_c     7.36469
_cell_angle_alpha  80.13930
_cell_angle_beta   65.94840
_cell_angle_gamma  65.15324
_cell_volume       261.69676
_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 0.82757 1.00000 0.34487 1.00000
  Tl2 Tl 0.17243 0.00000 0.65513 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.25000 0.50000 0.50000 1.00000
  Ag5 Ag 0.75000 0.50000 0.50000 1.00000
  S1 S 0.48714 0.28495 0.74077 1.00000
  S2 S 0.51286 0.71505 0.25923 1.00000
  S3 S 0.22791 0.28495 0.25923 1.00000
  S4 S 0.77209 0.71505 0.74077 1.00000
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