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Nd(Er3Sn4)2

Alexandria ALEX

Alex-ID: agm072625739 · 空间群: R-3 (#148)

基础信息

化学式
Nd(Er3Sn4)2
Alex-ID
agm072625739
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
427.04
ų
晶胞参数 a
8.0191
Å
晶胞参数 b
8.0191
Å
晶胞参数 c
8.0191
Å
α 角
68.07
°
β 角
68.07
°
γ 角
68.07
°

组成

元素组成(原子分数)
组成信息
化学式
Nd(Er3Sn4)2
Nd
1.00 · 6.7%
Er
6.00 · 40.0%
Sn
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1385
eV/atom
形成能
-0.5420
eV/atom
校正后总能量
-72.3026
eV
原始总能量
-72.3026
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
10.5580
总磁矩
0.0002
μB

其他信息

原型 ID

AB6C8_38_spg148

分解产物

Nd3Sn4 Er11Sn10 ErSn2

计算时间

2024-10-07 08:11:30.603063

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: agm072625739).

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 agm072625739
data_agm072625739
_cell_length_a     8.01913
_cell_length_b     8.01913
_cell_length_c     8.01913
_cell_angle_alpha  68.07055
_cell_angle_beta   68.07055
_cell_angle_gamma  68.07055
_cell_volume       427.03725
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.16959 0.65781 0.40887 1.00000
  Er2 Er 0.40887 0.16959 0.65781 1.00000
  Er3 Er 0.65781 0.40887 0.16959 1.00000
  Er4 Er 0.83041 0.34219 0.59113 1.00000
  Er5 Er 0.59113 0.83041 0.34219 1.00000
  Er6 Er 0.34219 0.59113 0.83041 1.00000
  Sn1 Sn 0.28951 0.28951 0.28951 1.00000
  Sn2 Sn 0.71049 0.71049 0.71049 1.00000
  Sn3 Sn 0.83233 0.03746 0.42491 1.00000
  Sn4 Sn 0.42491 0.83233 0.03746 1.00000
  Sn5 Sn 0.03746 0.42491 0.83233 1.00000
  Sn6 Sn 0.16767 0.96254 0.57509 1.00000
  Sn7 Sn 0.57509 0.16767 0.96254 1.00000
  Sn8 Sn 0.96254 0.57509 0.16767 1.00000
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