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Nd(Y3Ni)2

Alexandria ALEX

Alex-ID: agm005697520 · 空间群: Immm (#71)

基础信息

化学式
Nd(Y3Ni)2
Alex-ID
agm005697520
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
491.43
ų
晶胞参数 a
8.6302
Å
晶胞参数 b
8.6302
Å
晶胞参数 c
8.6302
Å
α 角
107.14
°
β 角
106.52
°
γ 角
114.90
°

组成

元素组成(原子分数)
组成信息
化学式
Nd(Y3Ni)2
Nd
2.00 · 11.1%
Y
12.00 · 66.7%
Ni
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0981
eV/atom
形成能
-0.1156
eV/atom
校正后总能量
-112.3183
eV
原始总能量
-112.3183
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
26.4795
总磁矩
0.0008
μB

其他信息

原型 ID

AB2C6_798_spg71

分解产物

Y3Ni Nd

计算时间

2023-07-08 22:41:09.992455

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: agm005697520).

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 agm005697520
data_agm005697520
_cell_length_a     8.63018
_cell_length_b     8.63018
_cell_length_c     8.63018
_cell_angle_alpha  107.13860
_cell_angle_beta   106.51741
_cell_angle_gamma  114.89831
_cell_volume       491.43412
_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 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.49727 0.30523 0.19204 1.00000
  Y2 Y 0.50273 0.69477 0.80796 1.00000
  Y3 Y 0.88682 0.69477 0.19204 1.00000
  Y4 Y 0.11318 0.30523 0.80796 1.00000
  Y5 Y 0.22110 0.78016 0.00126 1.00000
  Y6 Y 0.77890 0.21984 0.99874 1.00000
  Y7 Y 0.77890 0.78016 0.55906 1.00000
  Y8 Y 0.22110 0.21984 0.44094 1.00000
  Y9 Y 0.30244 0.99177 0.68933 1.00000
  Y10 Y 0.69756 0.00823 0.31067 1.00000
  Y11 Y 0.69756 0.38689 0.68933 1.00000
  Y12 Y 0.30244 0.61311 0.31067 1.00000
  Ni1 Ni 0.50000 0.38158 0.88158 1.00000
  Ni2 Ni 0.50000 0.61842 0.11842 1.00000
  Ni3 Ni 0.37715 0.00000 0.37715 1.00000
  Ni4 Ni 0.62285 1.00000 0.62285 1.00000
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