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In5SnHg2Bi

Alexandria ALEX

Alex-ID: agm005176406 · 空间群: I4/mcm (#140)

基础信息

化学式
In5SnHg2Bi
Alex-ID
agm005176406
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
519.45
ų
晶胞参数 a
7.7648
Å
晶胞参数 b
7.7648
Å
晶胞参数 c
10.2163
Å
α 角
112.34
°
β 角
112.34
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
In5SnHg2Bi
In
10.00 · 55.6%
Sn
2.00 · 11.1%
Hg
4.00 · 22.2%
Bi
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0952
eV/atom
形成能
0.0952
eV/atom
校正后总能量
-43.1945
eV
原始总能量
-43.1945
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0774
eV
费米能级态密度
6.6844
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

In Hg Sn Bi

计算时间

2023-01-07 22:55:08.032819

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: agm005176406).

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 agm005176406
data_agm005176406
_cell_length_a     7.76484
_cell_length_b     7.76484
_cell_length_c     10.21626
_cell_angle_alpha  112.33514
_cell_angle_beta   112.33514
_cell_angle_gamma  90.00000
_cell_volume       519.44775
_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
  In1 In 0.92455 0.42455 0.28273 1.00000
  In2 In 0.64183 0.14183 0.71727 1.00000
  In3 In 0.07545 0.57545 0.71727 1.00000
  In4 In 0.14183 0.07545 0.71727 1.00000
  In5 In 0.57545 0.64183 0.71727 1.00000
  In6 In 0.85817 0.92455 0.28273 1.00000
  In7 In 0.42455 0.35817 0.28273 1.00000
  In8 In 0.35817 0.85817 0.28273 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.25000 0.75000 0.50000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.12933 0.37067 0.00000 1.00000
  Hg2 Hg 0.62933 0.12933 0.00000 1.00000
  Hg3 Hg 0.37067 0.87067 1.00000 1.00000
  Hg4 Hg 0.87067 0.62933 0.00000 1.00000
  Bi1 Bi 0.25000 0.25000 0.50000 1.00000
  Bi2 Bi 0.75000 0.75000 0.50000 1.00000
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