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Tl2Ag2GeS4

Alexandria ALEX

Alex-ID: agm084589534 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Tl2Ag2GeS4
Alex-ID
agm084589534
元素数
4
位点数
18
空间群
Fddd (#70)
晶系
orthorhombic
体积
460.13
ų
晶胞参数 a
12.6457
Å
晶胞参数 b
11.2231
Å
晶胞参数 c
7.3909
Å
α 角
82.84
°
β 角
61.71
°
γ 角
35.44
°

组成

元素组成（原子分数）
组成信息
化学式
Tl2Ag2GeS4
Tl
4.00 · 22.2%
Ag
4.00 · 22.2%
Ge
2.00 · 11.1%
S
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6069
eV/atom
校正后总能量
-74.0483
eV
原始总能量
-68.7406
eV

电子结构

间接带隙
1.5938
eV
直接带隙
1.5938
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_61_spg70

分解产物

Tl2Ag2GeS4

计算时间

2025-03-09 08:24:27

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: agm084589534).

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 agm084589534
data_agm084589534
_cell_length_a     12.64567
_cell_length_b     11.22315
_cell_length_c     7.39093
_cell_angle_alpha  82.84208
_cell_angle_beta   61.71386
_cell_angle_gamma  35.44406
_cell_volume       460.12780
_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 0.18389 0.18389 0.81611 1.00000
  Tl2 Tl 0.81611 0.81611 0.18389 1.00000
  Tl3 Tl 0.06611 0.06611 0.43389 1.00000
  Tl4 Tl 0.43389 0.43389 0.06611 1.00000
  Ag1 Ag 0.42830 0.42830 0.57170 1.00000
  Ag2 Ag 0.57170 0.57170 0.42830 1.00000
  Ag3 Ag 0.82170 0.82170 0.67830 1.00000
  Ag4 Ag 0.67830 0.67830 0.82170 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.25000 0.25000 0.25000 1.00000
  S1 S 0.89513 0.48343 0.40017 1.00000
  S2 S 0.48343 0.89513 0.22127 1.00000
  S3 S 0.22127 0.40017 0.48343 1.00000
  S4 S 0.40017 0.22127 0.89513 1.00000
  S5 S 0.35487 0.76657 0.84983 1.00000
  S6 S 0.76657 0.35487 0.02873 1.00000
  S7 S 0.02873 0.84983 0.76657 1.00000
  S8 S 0.84983 0.02873 0.35487 1.00000
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