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Sn6Te

Alexandria ALEX

Alex-ID: agm089572304 · 空间群: P2_1/m (#11)

基础信息

化学式
Sn6Te
Alex-ID
agm089572304
元素数
2
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
412.77
ų
晶胞参数 a
7.1860
Å
晶胞参数 b
6.8419
Å
晶胞参数 c
8.4493
Å
α 角
90.00
°
β 角
89.98
°
γ 角
83.53
°

组成

元素组成(原子分数)
组成信息
化学式
Sn6Te
Sn
12.00 · 85.7%
Te
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1276
eV/atom
形成能
0.0451
eV/atom
校正后总能量
-53.6858
eV
原始总能量
-53.6858
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0209
eV
费米能级态密度
6.1482
总磁矩
0.0000
μB

其他信息

原型 ID

AB6_171_spg63

分解产物

SnTe Sn

计算时间

2025-03-28 18:57:05.848037

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: agm089572304).

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 agm089572304
data_agm089572304
_cell_length_a     7.18595
_cell_length_b     6.84190
_cell_length_c     8.44928
_cell_angle_alpha  90.00247
_cell_angle_beta   89.98121
_cell_angle_gamma  83.52727
_cell_volume       412.76516
_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
  Sn1 Sn 0.26380 0.46466 0.21017 1.00000
  Sn2 Sn 0.82235 0.54277 0.81066 1.00000
  Sn3 Sn 0.90094 0.27574 0.50042 1.00000
  Sn4 Sn 0.05242 0.72680 0.50008 1.00000
  Sn5 Sn 0.67794 0.95768 0.30980 1.00000
  Sn6 Sn 0.23625 0.03516 0.71049 1.00000
  Sn7 Sn 0.67764 0.95728 0.68933 1.00000
  Sn8 Sn 0.23621 0.03536 0.28983 1.00000
  Sn9 Sn 0.82207 0.54224 0.19019 1.00000
  Sn10 Sn 0.26375 0.46482 0.78950 1.00000
  Sn11 Sn 0.59906 0.22426 0.99958 1.00000
  Sn12 Sn 0.44758 0.77320 0.99994 1.00000
  Te1 Te 0.00101 0.98054 0.00028 1.00000
  Te2 Te 0.49899 0.51948 0.49973 1.00000
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