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ErNiRu

Alexandria ALEX

Alex-ID: agm005691198 · 空间群: Imma (#74)

基础信息

化学式
ErNiRu
Alex-ID
agm005691198
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
98.66
ų
晶胞参数 a
5.1127
Å
晶胞参数 b
5.2253
Å
晶胞参数 c
5.2253
Å
α 角
58.63
°
β 角
60.71
°
γ 角
60.71
°

组成

元素组成(原子分数)
组成信息
化学式
ErNiRu
Er
2.00 · 33.3%
Ni
2.00 · 33.3%
Ru
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-0.4172
eV/atom
校正后总能量
-41.7485
eV
原始总能量
-41.7485
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
5.1054
总磁矩
0.0001
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

Er2NiRu3 ErNi2

计算时间

2023-06-17 22:53:45.923253

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: agm005691198).

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 agm005691198
data_agm005691198
_cell_length_a     5.11270
_cell_length_b     5.22533
_cell_length_c     5.22533
_cell_angle_alpha  58.62967
_cell_angle_beta   60.71045
_cell_angle_gamma  60.71044
_cell_volume       98.66240
_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 0.87738 0.37262 0.37262 1.00000
  Er2 Er 0.12262 0.62738 0.62738 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
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