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Ac2Zn6CoAu

Alexandria ALEX

Alex-ID: agm004932136 · 空间群: Fm-3m (#225)

基础信息

化学式
Ac2Zn6CoAu
Alex-ID
agm004932136
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
221.57
ų
晶胞参数 a
6.7984
Å
晶胞参数 b
6.7989
Å
晶胞参数 c
6.7961
Å
α 角
59.92
°
β 角
59.92
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Zn6CoAu
Ac
2.00 · 20.0%
Zn
6.00 · 60.0%
Co
1.00 · 10.0%
Au
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1506
eV/atom
形成能
-0.2069
eV/atom
校正后总能量
-28.3563
eV
原始总能量
-28.3563
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
7.1806
总磁矩
0.7427
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

Ac3(ZnAu2)2 Ac2Zn17 AcZn4 Co

计算时间

2022-07-22 10:38:10.564839

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: agm004932136).

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 agm004932136
data_agm004932136
_cell_length_a     6.79836
_cell_length_b     6.79892
_cell_length_c     6.79607
_cell_angle_alpha  59.91514
_cell_angle_beta   59.91873
_cell_angle_gamma  89.99628
_cell_volume       221.56779
_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
  Ac1 Ac 0.74990 0.25024 0.49986 1.00000
  Ac2 Ac 0.25010 0.74977 0.50014 1.00000
  Zn1 Zn 0.26131 0.26131 0.47706 1.00000
  Zn2 Zn 0.73869 0.73873 0.99966 1.00000
  Zn3 Zn 0.26156 0.73863 0.00001 1.00000
  Zn4 Zn 0.73844 0.26137 1.00000 1.00000
  Zn5 Zn 0.26131 0.26126 0.00034 1.00000
  Zn6 Zn 0.73869 0.73869 0.52294 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Au1 Au 1.00000 1.00000 0.00000 1.00000
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