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Zn4In8Au

Alexandria ALEX

Alex-ID: agm098109770 · 空间群: Pm (#6)

基础信息

化学式
Zn4In8Au
Alex-ID
agm098109770
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
301.36
ų
晶胞参数 a
4.2385
Å
晶胞参数 b
8.9465
Å
晶胞参数 c
8.9033
Å
α 角
63.21
°
β 角
90.00
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Zn4In8Au
Zn
4.00 · 30.8%
In
8.00 · 61.5%
Au
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0921
eV/atom
形成能
0.0419
eV/atom
校正后总能量
-30.0024
eV
原始总能量
-30.0024
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.2491
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_799_spg65

分解产物

Zn7Au In2Au In

计算时间

2025-06-19 21:52:02

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: agm098109770).

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 agm098109770
data_agm098109770
_cell_length_a     4.23845
_cell_length_b     8.94653
_cell_length_c     8.90332
_cell_angle_alpha  63.20554
_cell_angle_beta   89.99556
_cell_angle_gamma  90.00775
_cell_volume       301.35965
_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
  Zn1 Zn 0.19320 0.12549 0.98653 1.00000
  Zn2 Zn 0.19238 0.38928 0.04094 1.00000
  Zn3 Zn 0.69191 0.54565 0.44187 1.00000
  Zn4 Zn 0.19321 0.00161 0.50849 1.00000
  In1 In 0.69250 0.13012 0.24211 1.00000
  In2 In 0.69190 0.56576 0.10187 1.00000
  In3 In 0.69218 0.74454 0.64041 1.00000
  In4 In 0.69235 0.15629 0.69338 1.00000
  In5 In 0.19215 0.79607 0.31986 1.00000
  In6 In 0.19158 0.34977 0.39134 1.00000
  In7 In 0.19170 0.44916 0.70255 1.00000
  In8 In 0.19225 0.83132 0.87124 1.00000
  Au1 Au 0.69270 0.91494 0.05942 1.00000
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