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Er6Ni2Ru

Alexandria ALEX

Alex-ID: agm005642613 · 空间群: Immm (#71)

基础信息

化学式
Er6Ni2Ru
Alex-ID
agm005642613
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
410.36
ų
晶胞参数 a
8.1094
Å
晶胞参数 b
8.1094
Å
晶胞参数 c
8.1094
Å
α 角
108.77
°
β 角
110.78
°
γ 角
108.87
°

组成

元素组成(原子分数)
组成信息
化学式
Er6Ni2Ru
Er
12.00 · 66.7%
Ni
4.00 · 22.2%
Ru
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0420
eV/atom
形成能
-0.3388
eV/atom
校正后总能量
-102.5400
eV
原始总能量
-102.5400
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0068
eV
费米能级态密度
16.0952
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C6_730_spg71

分解产物

Er3Ru Er3Ni ErNi

计算时间

2023-07-08 22:56:56.103283

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: agm005642613).

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 agm005642613
data_agm005642613
_cell_length_a     8.10937
_cell_length_b     8.10937
_cell_length_c     8.10937
_cell_angle_alpha  108.76731
_cell_angle_beta   110.78399
_cell_angle_gamma  108.87041
_cell_volume       410.36301
_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 0.56694 0.74257 0.82437 1.00000
  Er2 Er 0.43306 0.25744 0.17562 1.00000
  Er3 Er 0.08181 0.25744 0.82437 1.00000
  Er4 Er 0.91819 0.74257 0.17562 1.00000
  Er5 Er 0.81442 0.73744 0.55186 1.00000
  Er6 Er 0.18558 0.26255 0.44814 1.00000
  Er7 Er 0.18558 0.73745 0.92303 1.00000
  Er8 Er 0.81442 0.26256 0.07698 1.00000
  Er9 Er 0.69330 0.36653 0.67323 1.00000
  Er10 Er 0.30671 0.63347 0.32676 1.00000
  Er11 Er 0.30671 0.97994 0.67323 1.00000
  Er12 Er 0.69330 0.02006 0.32676 1.00000
  Ni1 Ni 0.50000 0.37984 0.87985 1.00000
  Ni2 Ni 0.50000 0.62016 0.12016 1.00000
  Ni3 Ni 0.65733 1.00000 0.65733 1.00000
  Ni4 Ni 0.34267 1.00000 0.34267 1.00000
  Ru1 Ru 1.00000 0.49999 0.50001 1.00000
  Ru2 Ru 1.00000 0.00000 1.00000 1.00000
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