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Sn8HgBi6

Alexandria ALEX

Alex-ID: agm072966072 · 空间群: R-3 (#148)

基础信息

化学式
Sn8HgBi6
Alex-ID
agm072966072
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
522.49
ų
晶胞参数 a
8.0674
Å
晶胞参数 b
8.0674
Å
晶胞参数 c
8.0674
Å
α 角
93.20
°
β 角
93.20
°
γ 角
93.20
°

组成

元素组成(原子分数)
组成信息
化学式
Sn8HgBi6
Sn
8.00 · 53.3%
Hg
1.00 · 6.7%
Bi
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.0927
eV/atom
形成能
0.0927
eV/atom
校正后总能量
-54.2787
eV
原始总能量
-54.2787
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1001
eV
费米能级态密度
5.4715
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_61_spg2

分解产物

Sn Hg Bi

计算时间

2024-10-07 08:35:45.994556

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: agm072966072).

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 agm072966072
data_agm072966072
_cell_length_a     8.06738
_cell_length_b     8.06738
_cell_length_c     8.06738
_cell_angle_alpha  93.20372
_cell_angle_beta   93.20372
_cell_angle_gamma  93.20372
_cell_volume       522.48856
_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 0.76063 0.76063 0.76063 1.00000
  Sn2 Sn 0.23937 0.23937 0.23937 1.00000
  Sn3 Sn 0.13065 0.66286 0.83238 1.00000
  Sn4 Sn 0.66286 0.83238 0.13065 1.00000
  Sn5 Sn 0.83238 0.13065 0.66286 1.00000
  Sn6 Sn 0.86935 0.33714 0.16762 1.00000
  Sn7 Sn 0.33714 0.16762 0.86935 1.00000
  Sn8 Sn 0.16762 0.86935 0.33714 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.85682 0.65491 0.38520 1.00000
  Bi2 Bi 0.65491 0.38520 0.85682 1.00000
  Bi3 Bi 0.38520 0.85682 0.65491 1.00000
  Bi4 Bi 0.14318 0.34509 0.61480 1.00000
  Bi5 Bi 0.34509 0.61480 0.14318 1.00000
  Bi6 Bi 0.61480 0.14318 0.34509 1.00000
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