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Nd6DyY5

Alexandria ALEX

Alex-ID: agm003675868 · 空间群: C2/m (#12)

基础信息

化学式
Nd6DyY5
Alex-ID
agm003675868
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
401.69
ų
晶胞参数 a
11.8933
Å
晶胞参数 b
6.2945
Å
晶胞参数 c
6.2940
Å
α 角
60.00
°
β 角
84.96
°
γ 角
79.87
°

组成

元素组成(原子分数)
组成信息
化学式
Nd6DyY5
Nd
6.00 · 50.0%
Dy
1.00 · 8.3%
Y
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0166
eV/atom
形成能
0.0105
eV/atom
校正后总能量
-65.4275
eV
原始总能量
-65.4275
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
14.0687
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_52_spg12

分解产物

Nd3(DyY2)2 Nd NdY2

计算时间

2022-04-28 05:12:22.284564

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: agm003675868).

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 agm003675868
data_agm003675868
_cell_length_a     11.89334
_cell_length_b     6.29453
_cell_length_c     6.29402
_cell_angle_alpha  59.99729
_cell_angle_beta   84.95607
_cell_angle_gamma  79.87336
_cell_volume       401.69359
_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 0.75031 0.08270 0.33254 1.00000
  Nd2 Nd 0.24969 0.58476 0.33254 1.00000
  Nd3 Nd 0.24959 0.24983 1.00000 1.00000
  Nd4 Nd 0.75041 0.75017 0.00000 1.00000
  Nd5 Nd 0.75031 0.41524 0.66746 1.00000
  Nd6 Nd 0.24969 0.91730 0.66746 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.16665 0.66670 1.00000
  Y2 Y 1.00000 0.33334 0.33333 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.66666 0.66667 1.00000
  Y5 Y 0.50000 0.83335 0.33330 1.00000
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