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ZrZn11Fe

Alexandria ALEX

Alex-ID: agm005702575 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
ZrZn11Fe
Alex-ID
agm005702575
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
194.71
ų
晶胞参数 a
5.1617
Å
晶胞参数 b
6.6587
Å
晶胞参数 c
6.6856
Å
α 角
81.22
°
β 角
67.29
°
γ 角
66.72
°

组成

元素组成（原子分数）
组成信息
化学式
ZrZn11Fe
Zr
1.00 · 7.7%
Zn
11.00 · 84.6%
Fe
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0609
eV/atom
形成能
-0.0827
eV/atom
校正后总能量
-32.1464
eV
原始总能量
-32.1464
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
7.0776
总磁矩
2.4750
μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

ZrZn3 Zr3ZnFe8 Zr(Zn10Fe)2

计算时间

2023-06-29 14:40:23.214426

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: agm005702575).

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 agm005702575
data_agm005702575
_cell_length_a     5.16167
_cell_length_b     6.65869
_cell_length_c     6.68563
_cell_angle_alpha  81.22315
_cell_angle_beta   67.29246
_cell_angle_gamma  66.71694
_cell_volume       194.71114
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.29142 0.21503 0.21161 1.00000
  Zn2 Zn 0.70858 0.78497 0.78839 1.00000
  Zn3 Zn 0.49697 0.78497 0.21161 1.00000
  Zn4 Zn 0.50303 0.21503 0.78839 1.00000
  Zn5 Zn 0.36431 0.64671 0.65811 1.00000
  Zn6 Zn 0.63569 0.35329 0.34189 1.00000
  Zn7 Zn 0.97757 0.35329 0.65811 1.00000
  Zn8 Zn 0.02243 0.64671 0.34189 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
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