Sn5(Hg4Br)3

Alexandria ALEX

Alex-ID: agm001817997 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Sn5(Hg4Br)3

Alex-ID

agm001817997

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

2,824.30

Å³

晶胞参数 a

15.4233

晶胞参数 b

15.4233

晶胞参数 c

15.4233

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Sn5(Hg4Br)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.2361

eV/atom

形成能

0.0644

eV/atom

校正后总能量

-112.3028

原始总能量

-112.3028

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

27.7294

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Sn Hg SnBr2

计算时间

2021-07-21 05:08:17.983882

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: agm001817997).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm001817997
data_agm001817997
_cell_length_a     15.42330
_cell_length_b     15.42330
_cell_length_c     15.42330
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2824.29544
_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
  Br1 Br 0.75000 0.37500 0.12500 1.00000
  Br2 Br 0.87500 0.75000 0.12500 1.00000
  Br3 Br 0.37500 0.75000 0.62500 1.00000
  Br4 Br 0.25000 0.12500 0.37500 1.00000
  Br5 Br 0.87500 0.12500 0.25000 1.00000
  Br6 Br 0.37500 0.62500 0.25000 1.00000
  Br7 Br 0.62500 0.37500 0.75000 1.00000
  Br8 Br 0.12500 0.87500 0.75000 1.00000
  Br9 Br 0.75000 0.87500 0.62500 1.00000
  Br10 Br 0.62500 0.25000 0.37500 1.00000
  Br11 Br 0.12500 0.25000 0.87500 1.00000
  Br12 Br 0.25000 0.62500 0.87500 1.00000
  Sn1 Sn 0.12500 0.37500 0.25000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  Sn4 Sn 0.37500 0.25000 0.12500 1.00000
  Sn5 Sn 0.50000 0.00000 0.50000 1.00000
  Sn6 Sn 0.50000 0.50000 0.00000 1.00000
  Sn7 Sn 0.12500 0.75000 0.37500 1.00000
  Sn8 Sn 0.75000 0.12500 0.87500 1.00000
  Sn9 Sn 0.75000 0.62500 0.37500 1.00000
  Sn10 Sn 0.37500 0.12500 0.75000 1.00000
  Sn11 Sn 0.62500 0.87500 0.25000 1.00000
  Sn12 Sn 0.50000 0.50000 0.50000 1.00000
  Sn13 Sn 0.50000 0.00000 0.00000 1.00000
  Sn14 Sn 0.00000 0.00000 0.50000 1.00000
  Sn15 Sn 0.25000 0.37500 0.62500 1.00000
  Sn16 Sn 0.25000 0.87500 0.12500 1.00000
  Sn17 Sn 0.00000 0.50000 0.50000 1.00000
  Sn18 Sn 0.87500 0.25000 0.62500 1.00000
  Sn19 Sn 0.62500 0.75000 0.87500 1.00000
  Sn20 Sn 0.87500 0.62500 0.75000 1.00000
  Hg1 Hg 0.71204 0.08884 0.03068 1.00000
  Hg2 Hg 0.31864 0.53068 0.44184 1.00000
  Hg3 Hg 0.96932 0.41116 0.28796 1.00000
  Hg4 Hg 0.53068 0.21204 0.08884 1.00000
  Hg5 Hg 0.62320 0.71204 0.68136 1.00000
  Hg6 Hg 0.96932 0.55816 0.18136 1.00000
  Hg7 Hg 0.31864 0.78796 0.37680 1.00000
  Hg8 Hg 0.05816 0.87680 0.08884 1.00000
  Hg9 Hg 0.55816 0.96932 0.68136 1.00000
  Hg10 Hg 0.71204 0.62320 0.18136 1.00000
  Hg11 Hg 0.78796 0.46932 0.41116 1.00000
  Hg12 Hg 0.81864 0.94184 0.03068 1.00000
  Hg13 Hg 0.08884 0.71204 0.53068 1.00000
  Hg14 Hg 0.41116 0.44184 0.12320 1.00000
  Hg15 Hg 0.12320 0.94184 0.41116 1.00000
  Hg16 Hg 0.37680 0.08884 0.55816 1.00000
  Hg17 Hg 0.12320 0.18136 0.21204 1.00000
  Hg18 Hg 0.46932 0.68136 0.05816 1.00000
  Hg19 Hg 0.81864 0.87680 0.28796 1.00000
  Hg20 Hg 0.08884 0.37680 0.05816 1.00000
  Hg21 Hg 0.41116 0.96932 0.78796 1.00000
  Hg22 Hg 0.55816 0.58884 0.37680 1.00000
  Hg23 Hg 0.94184 0.81864 0.53068 1.00000
  Hg24 Hg 0.78796 0.31864 0.87680 1.00000
  Hg25 Hg 0.44184 0.41116 0.62320 1.00000
  Hg26 Hg 0.05816 0.18136 0.46932 1.00000
  Hg27 Hg 0.21204 0.68136 0.12320 1.00000
  Hg28 Hg 0.18136 0.12320 0.71204 1.00000
  Hg29 Hg 0.58884 0.03068 0.21204 1.00000
  Hg30 Hg 0.91116 0.62320 0.94184 1.00000
  Hg31 Hg 0.53068 0.31864 0.94184 1.00000
  Hg32 Hg 0.62320 0.91116 0.44184 1.00000
  Hg33 Hg 0.87680 0.81864 0.78796 1.00000
  Hg34 Hg 0.87680 0.05816 0.58884 1.00000
  Hg35 Hg 0.91116 0.28796 0.46932 1.00000
  Hg36 Hg 0.18136 0.05816 0.96932 1.00000
  Hg37 Hg 0.58884 0.55816 0.87680 1.00000
  Hg38 Hg 0.44184 0.03068 0.31864 1.00000
  Hg39 Hg 0.28796 0.37680 0.81864 1.00000
  Hg40 Hg 0.21204 0.53068 0.58884 1.00000
  Hg41 Hg 0.94184 0.12320 0.91116 1.00000
  Hg42 Hg 0.68136 0.21204 0.62320 1.00000
  Hg43 Hg 0.46932 0.78796 0.91116 1.00000
  Hg44 Hg 0.03068 0.44184 0.81864 1.00000
  Hg45 Hg 0.37680 0.28796 0.31864 1.00000
  Hg46 Hg 0.03068 0.58884 0.71204 1.00000
  Hg47 Hg 0.68136 0.46932 0.55816 1.00000
  Hg48 Hg 0.28796 0.91116 0.96932 1.00000

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