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Zn12FeCu6

Alexandria ALEX

Alex-ID: agm006114422 · 空间群: R-3 (#148)

基础信息

化学式
Zn12FeCu6
Alex-ID
agm006114422
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
261.89
ų
晶胞参数 a
6.3981
Å
晶胞参数 b
6.3981
Å
晶胞参数 c
6.3981
Å
α 角
89.51
°
β 角
89.51
°
γ 角
89.51
°

组成

元素组成(原子分数)
组成信息
化学式
Zn12FeCu6
Zn
12.00 · 63.2%
Fe
1.00 · 5.3%
Cu
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.0455
eV/atom
形成能
-0.0211
eV/atom
校正后总能量
-49.1616
eV
原始总能量
-49.1616
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
6.9190
总磁矩
2.8504
μB

其他信息

原型 ID

AB6C12_24_spg148

分解产物

Zn35Cu17 Zn8Cu5 Fe

计算时间

2023-08-25 17:59:06.710039

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: agm006114422).

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 agm006114422
data_agm006114422
_cell_length_a     6.39813
_cell_length_b     6.39813
_cell_length_c     6.39813
_cell_angle_alpha  89.50794
_cell_angle_beta   89.50794
_cell_angle_gamma  89.50794
_cell_volume       261.88511
_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 0.47267 0.19899 0.56448 1.00000
  Zn2 Zn 0.19899 0.56448 0.47267 1.00000
  Zn3 Zn 0.56448 0.47267 0.19899 1.00000
  Zn4 Zn 0.52733 0.80101 0.43552 1.00000
  Zn5 Zn 0.80101 0.43552 0.52733 1.00000
  Zn6 Zn 0.43552 0.52733 0.80101 1.00000
  Zn7 Zn 0.84667 0.96793 0.62930 1.00000
  Zn8 Zn 0.37070 0.15333 0.03207 1.00000
  Zn9 Zn 0.03207 0.37070 0.15333 1.00000
  Zn10 Zn 0.15333 0.03207 0.37070 1.00000
  Zn11 Zn 0.62930 0.84667 0.96793 1.00000
  Zn12 Zn 0.96793 0.62930 0.84667 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.11303 0.26617 0.72668 1.00000
  Cu2 Cu 0.73383 0.27332 0.88697 1.00000
  Cu3 Cu 0.27332 0.88697 0.73383 1.00000
  Cu4 Cu 0.88697 0.73383 0.27332 1.00000
  Cu5 Cu 0.26617 0.72668 0.11303 1.00000
  Cu6 Cu 0.72668 0.11303 0.26617 1.00000
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