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Sr6Si2Hg

Alexandria ALEX

Alex-ID: agm005696201 · 空间群: Immm (#71)

基础信息

化学式
Sr6Si2Hg
Alex-ID
agm005696201
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
656.30
ų
晶胞参数 a
9.4908
Å
晶胞参数 b
9.4908
Å
晶胞参数 c
9.4908
Å
α 角
106.11
°
β 角
111.90
°
γ 角
110.46
°

组成

元素组成(原子分数)
组成信息
化学式
Sr6Si2Hg
Sr
12.00 · 66.7%
Si
4.00 · 22.2%
Hg
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0706
eV/atom
形成能
-0.3011
eV/atom
校正后总能量
-48.1083
eV
原始总能量
-48.1083
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
15.3436
总磁矩
1.8032
μB

其他信息

原型 ID

AB2C6_160_spg71

分解产物

Sr2Si Sr4Hg3 Sr

计算时间

2023-07-09 13:50:10.119410

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: agm005696201).

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 agm005696201
data_agm005696201
_cell_length_a     9.49082
_cell_length_b     9.49082
_cell_length_c     9.49082
_cell_angle_alpha  106.10869
_cell_angle_beta   111.90437
_cell_angle_gamma  110.45558
_cell_volume       656.29645
_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
  Sr1 Sr 0.53800 0.71902 0.81899 1.00000
  Sr2 Sr 0.46200 0.28098 0.18101 1.00000
  Sr3 Sr 0.09997 0.28098 0.81898 1.00000
  Sr4 Sr 0.90003 0.71902 0.18102 1.00000
  Sr5 Sr 0.79922 0.76285 0.56208 1.00000
  Sr6 Sr 0.20078 0.23715 0.43792 1.00000
  Sr7 Sr 0.20078 0.76285 0.96363 1.00000
  Sr8 Sr 0.79922 0.23715 0.03637 1.00000
  Sr9 Sr 0.68836 0.36597 0.67761 1.00000
  Sr10 Sr 0.31164 0.63403 0.32239 1.00000
  Sr11 Sr 0.31164 0.98925 0.67761 1.00000
  Sr12 Sr 0.68836 0.01075 0.32239 1.00000
  Si1 Si 0.50000 0.39331 0.89331 1.00000
  Si2 Si 0.50000 0.60669 0.10669 1.00000
  Si3 Si 0.62765 0.00000 0.62765 1.00000
  Si4 Si 0.37235 1.00000 0.37235 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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