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Tl2Sb5Au

Alexandria ALEX

Alex-ID: agm003471237 · 空间群: I4mm (#107)

基础信息

化学式
Tl2Sb5Au
Alex-ID
agm003471237
元素数
3
位点数
8
空间群
I4mm (#107)
晶系
tetragonal
体积
252.62
ų
晶胞参数 a
6.8540
Å
晶胞参数 b
6.8542
Å
晶胞参数 c
7.2401
Å
α 角
118.27
°
β 角
118.25
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2Sb5Au
Tl
2.00 · 25.0%
Sb
5.00 · 62.5%
Au
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1724
eV/atom
形成能
0.1259
eV/atom
校正后总能量
-27.6145
eV
原始总能量
-27.6145
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0430
eV
费米能级态密度
1.7112
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_509_spg107

分解产物

TlSb2Au Tl2Sb Sb

计算时间

2022-05-02 19:58:20.787570

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: agm003471237).

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 agm003471237
data_agm003471237
_cell_length_a     6.85400
_cell_length_b     6.85418
_cell_length_c     7.24014
_cell_angle_alpha  118.27407
_cell_angle_beta   118.24870
_cell_angle_gamma  89.99888
_cell_volume       252.61779
_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 0.26129 0.76068 0.52257 1.00000
  Tl2 Tl 0.76127 0.26139 0.52255 1.00000
  Sb1 Sb 0.72760 0.26182 0.98944 1.00000
  Sb2 Sb 0.26183 0.26180 0.98941 1.00000
  Sb3 Sb 0.72794 0.72791 0.98994 1.00000
  Sb4 Sb 0.26200 0.72790 0.98993 1.00000
  Sb5 Sb 0.68807 0.68815 0.37615 1.00000
  Au1 Au 0.08701 0.08735 0.17402 1.00000
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