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Tl5SBr3

Alexandria ALEX

Alex-ID: agm072380902 · 空间群: P1 (#1)

基础信息

化学式
Tl5SBr3
Alex-ID
agm072380902
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
381.33
ų
晶胞参数 a
6.5403
Å
晶胞参数 b
8.0716
Å
晶胞参数 c
8.3678
Å
α 角
108.49
°
β 角
108.59
°
γ 角
98.61
°

组成

元素组成(原子分数)
组成信息
化学式
Tl5SBr3
Tl
5.00 · 55.6%
S
1.00 · 11.1%
Br
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0632
eV/atom
形成能
-0.7005
eV/atom
校正后总能量
-27.2823
eV
原始总能量
-26.6189
eV

电子结构

间接带隙
1.9552
eV
直接带隙
1.9552
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_917_spg8

分解产物

Tl6SBr4 Tl2S

计算时间

2024-09-24 23:14:54.040271

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: agm072380902).

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 agm072380902
data_agm072380902
_cell_length_a     6.54030
_cell_length_b     8.07165
_cell_length_c     8.36777
_cell_angle_alpha  108.48772
_cell_angle_beta   108.58728
_cell_angle_gamma  98.60853
_cell_volume       381.33006
_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 0.37152 0.23597 0.00374 1.00000
  Tl2 Tl 0.70916 0.09585 0.73337 1.00000
  Tl3 Tl 0.30765 0.89599 0.27448 1.00000
  Tl4 Tl 0.99397 0.27432 0.30493 1.00000
  Tl5 Tl 0.00918 0.66812 0.70486 1.00000
  S1 S 0.00817 0.98026 0.99618 1.00000
  Br1 Br 0.52068 0.37131 0.45142 1.00000
  Br2 Br 0.03392 0.99935 0.52845 1.00000
  Br3 Br 0.04576 0.47884 0.00256 1.00000
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