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Tl6TeAu8

Alexandria ALEX

Alex-ID: agm072140963 · 空间群: P-1 (#2)

基础信息

化学式
Tl6TeAu8
Alex-ID
agm072140963
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
381.65
ų
晶胞参数 a
5.9146
Å
晶胞参数 b
8.1100
Å
晶胞参数 c
8.4410
Å
α 角
79.23
°
β 角
77.92
°
γ 角
77.03
°

组成

元素组成(原子分数)
组成信息
化学式
Tl6TeAu8
Tl
6.00 · 40.0%
Te
1.00 · 6.7%
Au
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0752
eV/atom
形成能
-0.0049
eV/atom
校正后总能量
-43.6316
eV
原始总能量
-43.6316
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0672
eV
费米能级态密度
4.7108
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_752_spg2

分解产物

Tl2Te Au TlAu

计算时间

2024-10-08 10:21:08.645679

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: agm072140963).

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 agm072140963
data_agm072140963
_cell_length_a     5.91464
_cell_length_b     8.11000
_cell_length_c     8.44096
_cell_angle_alpha  79.22966
_cell_angle_beta   77.92159
_cell_angle_gamma  77.02988
_cell_volume       381.64799
_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 0.64303 0.58849 0.82462 1.00000
  Tl2 Tl 0.50985 0.12585 0.79293 1.00000
  Tl3 Tl 0.86257 0.17381 0.34327 1.00000
  Tl4 Tl 0.35697 0.41151 0.17538 1.00000
  Tl5 Tl 0.49015 0.87415 0.20707 1.00000
  Tl6 Tl 0.13743 0.82619 0.65673 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.96322 0.26336 0.71659 1.00000
  Au2 Au 0.03678 0.73664 0.28341 1.00000
  Au3 Au 0.18693 0.46373 0.86684 1.00000
  Au4 Au 0.32714 0.13485 0.44644 1.00000
  Au5 Au 0.73822 0.51105 0.48134 1.00000
  Au6 Au 0.81307 0.53627 0.13316 1.00000
  Au7 Au 0.67286 0.86515 0.55356 1.00000
  Au8 Au 0.26178 0.48895 0.51866 1.00000
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