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Tl3CuS2

Alexandria ALEX

Alex-ID: agm005696579 · 空间群: Ibam (#72)

基础信息

化学式
Tl3CuS2
Alex-ID
agm005696579
元素数
3
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
409.11
ų
晶胞参数 a
5.0803
Å
晶胞参数 b
8.1447
Å
晶胞参数 c
10.9905
Å
α 角
111.75
°
β 角
103.36
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tl3CuS2
Tl
6.00 · 50.0%
Cu
2.00 · 16.7%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0858
eV/atom
形成能
-0.4370
eV/atom
校正后总能量
-44.2711
eV
原始总能量
-41.6172
eV

电子结构

间接带隙
0.5638
eV
直接带隙
0.5638
eV
费米能级态密度
-0.0539
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_972_spg72

分解产物

TlCuS Tl2S

计算时间

2023-08-25 05:40:14.922807

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: agm005696579).

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 agm005696579
data_agm005696579
_cell_length_a     5.08031
_cell_length_b     8.14472
_cell_length_c     10.99054
_cell_angle_alpha  111.74856
_cell_angle_beta   103.36312
_cell_angle_gamma  90.00000
_cell_volume       409.10631
_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 0.50000 0.25000 0.00000 1.00000
  Tl2 Tl 0.50000 0.75000 0.00000 1.00000
  Tl3 Tl 0.18502 0.43502 0.37005 1.00000
  Tl4 Tl 0.81498 0.06498 0.62995 1.00000
  Tl5 Tl 0.81498 0.56498 0.62995 1.00000
  Tl6 Tl 0.18502 0.93502 0.37005 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.28043 0.59766 0.19532 1.00000
  S2 S 0.08511 0.90234 0.80468 1.00000
  S3 S 0.91489 0.09766 0.19532 1.00000
  S4 S 0.71957 0.40234 0.80468 1.00000
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