导航

HEAS Data Platform · 材料科学计算数据库

Tl3BS3

Alexandria ALEX

Alex-ID: agm003544697 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tl3BS3
Alex-ID
agm003544697
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
359.65
ų
晶胞参数 a
7.2725
Å
晶胞参数 b
7.2725
Å
晶胞参数 c
7.7950
Å
α 角
102.77
°
β 角
102.77
°
γ 角
109.29
°

组成

元素组成（原子分数）
组成信息
化学式
Tl3BS3
Tl
6.00 · 42.9%
B
2.00 · 14.3%
S
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0640
eV/atom
形成能
-0.6446
eV/atom
校正后总能量
-61.3420
eV
原始总能量
-57.3613
eV

电子结构

间接带隙
1.0816
eV
直接带隙
1.2484
eV
费米能级态密度
-0.0162
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_321_spg12

分解产物

Tl3BS3

计算时间

2022-03-23 08:30:41.636527

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: agm003544697).

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 agm003544697
data_agm003544697
_cell_length_a     7.27254
_cell_length_b     7.27254
_cell_length_c     7.79496
_cell_angle_alpha  102.76557
_cell_angle_beta   102.76557
_cell_angle_gamma  109.28597
_cell_volume       359.65175
_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 0.60306 0.60306 0.34427 1.00000
  Tl2 Tl 0.17259 0.82741 0.50000 1.00000
  Tl3 Tl 0.82741 0.17259 0.50000 1.00000
  Tl4 Tl 0.28008 0.71992 0.00000 1.00000
  Tl5 Tl 0.71992 0.28008 0.00000 1.00000
  Tl6 Tl 0.39694 0.39694 0.65573 1.00000
  B1 B 0.85328 0.85328 0.85085 1.00000
  B2 B 0.14672 0.14672 0.14915 1.00000
  S1 S 0.90517 0.90517 0.11859 1.00000
  S2 S 0.86103 0.59602 0.72305 1.00000
  S3 S 0.59602 0.86103 0.72305 1.00000
  S4 S 0.13897 0.40398 0.27695 1.00000
  S5 S 0.40398 0.13897 0.27695 1.00000
  S6 S 0.09483 0.09483 0.88141 1.00000
获取直接链接