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Sn2Hg5Sb2

Alexandria ALEX

Alex-ID: agm009908930 · 空间群: P1 (#1)

基础信息

化学式
Sn2Hg5Sb2
Alex-ID
agm009908930
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
543.02
ų
晶胞参数 a
6.8500
Å
晶胞参数 b
7.0813
Å
晶胞参数 c
15.1394
Å
α 角
128.11
°
β 角
95.89
°
γ 角
101.15
°

组成

元素组成(原子分数)
组成信息
化学式
Sn2Hg5Sb2
Sn
4.00 · 22.2%
Hg
10.00 · 55.6%
Sb
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1095
eV/atom
形成能
0.1036
eV/atom
校正后总能量
-34.2463
eV
原始总能量
-34.2463
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0704
eV
费米能级态密度
5.0914
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1916_spg1

分解产物

Sb Hg Sn4Sb3

计算时间

2024-04-06 14:59:46

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: agm009908930).

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 agm009908930
data_agm009908930
_cell_length_a     6.84996
_cell_length_b     7.08127
_cell_length_c     15.13940
_cell_angle_alpha  128.10555
_cell_angle_beta   95.88540
_cell_angle_gamma  101.14986
_cell_volume       543.02306
_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 0.28281 0.45174 0.49819 1.00000
  Sn2 Sn 0.69249 0.75561 0.51032 1.00000
  Sn3 Sn 0.34296 0.58900 0.11560 1.00000
  Sn4 Sn 0.02278 0.11121 0.24788 1.00000
  Hg1 Hg 0.83593 0.35478 0.18443 1.00000
  Hg2 Hg 0.89629 0.51273 0.67322 1.00000
  Hg3 Hg 0.32027 0.70440 0.34597 1.00000
  Hg4 Hg 0.11052 0.96052 0.95122 1.00000
  Hg5 Hg 0.49447 0.98815 0.84141 1.00000
  Hg6 Hg 0.90106 0.92085 0.39653 1.00000
  Hg7 Hg 0.64142 0.76421 0.94267 1.00000
  Hg8 Hg 0.63036 0.18884 0.38113 1.00000
  Hg9 Hg 0.31755 0.21041 0.59812 1.00000
  Hg10 Hg 0.07862 0.36508 0.88922 1.00000
  Sb1 Sb 0.38675 0.06345 0.15935 1.00000
  Sb2 Sb 0.68853 0.23644 0.72967 1.00000
  Sb3 Sb 0.75623 0.56842 0.07956 1.00000
  Sb4 Sb 0.10538 0.85538 0.64960 1.00000
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