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Hf7(SnHg)2

Alexandria ALEX

Alex-ID: agm003318482 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Hf7(SnHg)2
Alex-ID
agm003318482
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
251.74
ų
晶胞参数 a
6.0379
Å
晶胞参数 b
6.7197
Å
晶胞参数 c
6.7197
Å
α 角
100.33
°
β 角
102.77
°
γ 角
102.77
°

组成

元素组成（原子分数）
组成信息
化学式
Hf7(SnHg)2
Hf
7.00 · 63.6%
Sn
2.00 · 18.2%
Hg
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.3552
eV/atom
形成能
0.1166
eV/atom
校正后总能量
-77.1185
eV
原始总能量
-77.1185
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
10.5413
总磁矩
0.0001
μB

其他信息

原型 ID

A2B2C7_246_spg12

分解产物

Hf5Sn3 Hg Hf2Hg

计算时间

2022-01-22 13:35:25.797472

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: agm003318482).

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 agm003318482
data_agm003318482
_cell_length_a     6.03785
_cell_length_b     6.71969
_cell_length_c     6.71969
_cell_angle_alpha  100.32775
_cell_angle_beta   102.77260
_cell_angle_gamma  102.77260
_cell_volume       251.73762
_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
  Hf1 Hf 0.70844 0.92756 0.42899 1.00000
  Hf2 Hf 0.29156 0.57101 0.07244 1.00000
  Hf3 Hf 0.29156 0.07244 0.57101 1.00000
  Hf4 Hf 0.70844 0.42899 0.92756 1.00000
  Hf5 Hf 0.50000 0.00000 0.00000 1.00000
  Hf6 Hf 0.99403 0.69551 0.69551 1.00000
  Hf7 Hf 0.00597 0.30449 0.30449 1.00000
  Sn1 Sn 1.00000 0.14633 0.85367 1.00000
  Sn2 Sn 0.00000 0.85367 0.14633 1.00000
  Hg1 Hg 0.57130 0.36074 0.36074 1.00000
  Hg2 Hg 0.42870 0.63926 0.63926 1.00000
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