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Zn3As5Au12

Alexandria ALEX

Alex-ID: agm001820719 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Zn3As5Au12
Alex-ID
agm001820719
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,748.90
ų
晶胞参数 a
13.1461
Å
晶胞参数 b
13.1461
Å
晶胞参数 c
13.1461
Å
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
Zn3As5Au12
Zn
12.00 · 15.0%
As
20.00 · 25.0%
Au
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.1886
eV/atom
形成能
0.0892
eV/atom
校正后总能量
-258.5046
eV
原始总能量
-258.5046
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
21.0238
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

As2Au ZnAu3 Au

计算时间

2021-07-25 13:23:24.874510

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: agm001820719).

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 agm001820719
data_agm001820719
_cell_length_a     13.14606
_cell_length_b     13.14606
_cell_length_c     13.14606
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1748.89815
_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 0.75000 0.37500 0.12500 1.00000
  Zn2 Zn 0.87500 0.75000 0.12500 1.00000
  Zn3 Zn 0.37500 0.75000 0.62500 1.00000
  Zn4 Zn 0.25000 0.12500 0.37500 1.00000
  Zn5 Zn 0.87500 0.12500 0.25000 1.00000
  Zn6 Zn 0.37500 0.62500 0.25000 1.00000
  Zn7 Zn 0.62500 0.37500 0.75000 1.00000
  Zn8 Zn 0.12500 0.87500 0.75000 1.00000
  Zn9 Zn 0.75000 0.87500 0.62500 1.00000
  Zn10 Zn 0.62500 0.25000 0.37500 1.00000
  Zn11 Zn 0.12500 0.25000 0.87500 1.00000
  Zn12 Zn 0.25000 0.62500 0.87500 1.00000
  As1 As 0.12500 0.37500 0.25000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.37500 0.25000 0.12500 1.00000
  As5 As 0.50000 0.00000 0.50000 1.00000
  As6 As 0.50000 0.50000 0.00000 1.00000
  As7 As 0.12500 0.75000 0.37500 1.00000
  As8 As 0.75000 0.12500 0.87500 1.00000
  As9 As 0.75000 0.62500 0.37500 1.00000
  As10 As 0.37500 0.12500 0.75000 1.00000
  As11 As 0.62500 0.87500 0.25000 1.00000
  As12 As 0.50000 0.50000 0.50000 1.00000
  As13 As 0.50000 0.00000 0.00000 1.00000
  As14 As 0.00000 0.00000 0.50000 1.00000
  As15 As 0.25000 0.37500 0.62500 1.00000
  As16 As 0.25000 0.87500 0.12500 1.00000
  As17 As 0.00000 0.50000 0.50000 1.00000
  As18 As 0.87500 0.25000 0.62500 1.00000
  As19 As 0.62500 0.75000 0.87500 1.00000
  As20 As 0.87500 0.62500 0.75000 1.00000
  Au1 Au 0.72768 0.14112 0.06179 1.00000
  Au2 Au 0.33411 0.56179 0.42067 1.00000
  Au3 Au 0.93821 0.35888 0.27232 1.00000
  Au4 Au 0.56179 0.22768 0.14112 1.00000
  Au5 Au 0.58656 0.72768 0.66589 1.00000
  Au6 Au 0.93821 0.57933 0.16589 1.00000
  Au7 Au 0.33411 0.77232 0.41344 1.00000
  Au8 Au 0.07933 0.91344 0.14112 1.00000
  Au9 Au 0.57933 0.93821 0.66589 1.00000
  Au10 Au 0.72768 0.58656 0.16589 1.00000
  Au11 Au 0.77232 0.43821 0.35888 1.00000
  Au12 Au 0.83411 0.92067 0.06179 1.00000
  Au13 Au 0.14112 0.72768 0.56179 1.00000
  Au14 Au 0.35888 0.42067 0.08656 1.00000
  Au15 Au 0.08656 0.92067 0.35888 1.00000
  Au16 Au 0.41344 0.14112 0.57933 1.00000
  Au17 Au 0.08656 0.16589 0.22768 1.00000
  Au18 Au 0.43821 0.66589 0.07933 1.00000
  Au19 Au 0.83411 0.91344 0.27232 1.00000
  Au20 Au 0.14112 0.41344 0.07933 1.00000
  Au21 Au 0.35888 0.93821 0.77232 1.00000
  Au22 Au 0.57933 0.64112 0.41344 1.00000
  Au23 Au 0.92067 0.83411 0.56179 1.00000
  Au24 Au 0.77232 0.33411 0.91344 1.00000
  Au25 Au 0.42067 0.35888 0.58656 1.00000
  Au26 Au 0.07933 0.16589 0.43821 1.00000
  Au27 Au 0.22768 0.66589 0.08656 1.00000
  Au28 Au 0.16589 0.08656 0.72768 1.00000
  Au29 Au 0.64112 0.06179 0.22768 1.00000
  Au30 Au 0.85888 0.58656 0.92067 1.00000
  Au31 Au 0.56179 0.33411 0.92067 1.00000
  Au32 Au 0.58656 0.85888 0.42067 1.00000
  Au33 Au 0.91344 0.83411 0.77232 1.00000
  Au34 Au 0.91344 0.07933 0.64112 1.00000
  Au35 Au 0.85888 0.27232 0.43821 1.00000
  Au36 Au 0.16589 0.07933 0.93821 1.00000
  Au37 Au 0.64112 0.57933 0.91344 1.00000
  Au38 Au 0.42067 0.06179 0.33411 1.00000
  Au39 Au 0.27232 0.41344 0.83411 1.00000
  Au40 Au 0.22768 0.56179 0.64112 1.00000
  Au41 Au 0.92067 0.08656 0.85888 1.00000
  Au42 Au 0.66589 0.22768 0.58656 1.00000
  Au43 Au 0.43821 0.77232 0.85888 1.00000
  Au44 Au 0.06179 0.42067 0.83411 1.00000
  Au45 Au 0.41344 0.27232 0.33411 1.00000
  Au46 Au 0.06179 0.64112 0.72768 1.00000
  Au47 Au 0.66589 0.43821 0.57933 1.00000
  Au48 Au 0.27232 0.85888 0.93821 1.00000
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