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ErZn11Fe

Alexandria ALEX

Alex-ID: agm005702860 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
ErZn11Fe
Alex-ID
agm005702860
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
200.58
ų
晶胞参数 a
5.1739
Å
晶胞参数 b
6.7367
Å
晶胞参数 c
6.7583
Å
α 角
81.46
°
β 角
67.49
°
γ 角
67.18
°

组成

元素组成（原子分数）
组成信息
化学式
ErZn11Fe
Er
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
0.0364
eV/atom
形成能
-0.1312
eV/atom
校正后总能量
-28.7910
eV
原始总能量
-28.7910
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
6.7367
总磁矩
2.2596
μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

Er(Zn10Fe)2 Er2Zn17 Fe

计算时间

2023-06-29 14:44:08.070039

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: agm005702860).

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 agm005702860
data_agm005702860
_cell_length_a     5.17393
_cell_length_b     6.73670
_cell_length_c     6.75834
_cell_angle_alpha  81.46101
_cell_angle_beta   67.49395
_cell_angle_gamma  67.17585
_cell_volume       200.58293
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.28799 0.21893 0.21574 1.00000
  Zn2 Zn 0.71201 0.78107 0.78426 1.00000
  Zn3 Zn 0.49627 0.78107 0.21574 1.00000
  Zn4 Zn 0.50373 0.21893 0.78426 1.00000
  Zn5 Zn 0.36822 0.64416 0.65613 1.00000
  Zn6 Zn 0.63178 0.35584 0.34387 1.00000
  Zn7 Zn 0.97565 0.35584 0.65613 1.00000
  Zn8 Zn 0.02435 0.64416 0.34387 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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