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Zn3Au2

Alexandria ALEX

Alex-ID: agm007899301 · 空间群: I4/mmm (#139)

基础信息

化学式
Zn3Au2
Alex-ID
agm007899301
元素数
2
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
80.31
ų
晶胞参数 a
7.4111
Å
晶胞参数 b
7.4111
Å
晶胞参数 c
7.4111
Å
α 角
153.61
°
β 角
153.61
°
γ 角
37.67
°

组成

元素组成(原子分数)
组成信息
化学式
Zn3Au2
Zn
3.00 · 60.0%
Au
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0182
eV/atom
形成能
-0.1783
eV/atom
校正后总能量
-11.2807
eV
原始总能量
-11.2807
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
1.7630
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_383_spg12

分解产物

Zn2Au ZnAu

计算时间

2025-04-14 00:53:13

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: agm007899301).

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 agm007899301
data_agm007899301
_cell_length_a     7.41108
_cell_length_b     7.41108
_cell_length_c     7.41108
_cell_angle_alpha  153.60688
_cell_angle_beta   153.60688
_cell_angle_gamma  37.67125
_cell_volume       80.31281
_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 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.70131 0.70131 0.00000 1.00000
  Zn3 Zn 0.29869 0.29869 0.00000 1.00000
  Au1 Au 0.89560 0.89560 0.00000 1.00000
  Au2 Au 0.10440 0.10440 0.00000 1.00000
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