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Tl3SbPb

Alexandria ALEX

Alex-ID: agm003708564 · 空间群: C2/m (#12)

基础信息

化学式
Tl3SbPb
Alex-ID
agm003708564
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
337.78
ų
晶胞参数 a
6.9940
Å
晶胞参数 b
6.9940
Å
晶胞参数 c
8.8383
Å
α 角
100.47
°
β 角
126.37
°
γ 角
91.20
°

组成

元素组成(原子分数)
组成信息
化学式
Tl3SbPb
Tl
6.00 · 60.0%
Sb
2.00 · 20.0%
Pb
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0652
eV/atom
形成能
0.0443
eV/atom
校正后总能量
-29.4157
eV
原始总能量
-29.4157
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0414
eV
费米能级态密度
4.8400
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_1665_spg5

分解产物

Tl5Sb TlSbPb TlPb

计算时间

2022-04-17 13:53:30.891956

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: agm003708564).

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 agm003708564
data_agm003708564
_cell_length_a     6.99400
_cell_length_b     6.99400
_cell_length_c     8.83830
_cell_angle_alpha  100.47490
_cell_angle_beta   126.36505
_cell_angle_gamma  91.20171
_cell_volume       337.78050
_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 0.75975 0.91644 0.18347 1.00000
  Tl2 Tl 0.26703 0.42372 0.18347 1.00000
  Tl3 Tl 0.73297 0.57628 0.81653 1.00000
  Tl4 Tl 0.77855 0.42735 0.20590 1.00000
  Tl5 Tl 0.24025 0.08356 0.81653 1.00000
  Tl6 Tl 0.22145 0.57265 0.79410 1.00000
  Sb1 Sb 0.74697 0.76312 0.51009 1.00000
  Sb2 Sb 0.25303 0.23688 0.48991 1.00000
  Pb1 Pb 0.72593 0.07653 0.80246 1.00000
  Pb2 Pb 0.27407 0.92347 0.19754 1.00000
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