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NdDy6Ho

Alexandria ALEX

Alex-ID: agm005779916 · 空间群: P-1 (#2)

基础信息

化学式
NdDy6Ho
Alex-ID
agm005779916
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
258.05
ų
晶胞参数 a
6.7183
Å
晶胞参数 b
6.5342
Å
晶胞参数 c
6.9643
Å
α 角
104.63
°
β 角
61.78
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
NdDy6Ho
Nd
1.00 · 12.5%
Dy
6.00 · 75.0%
Ho
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.2096
eV/atom
形成能
0.2060
eV/atom
校正后总能量
-35.3252
eV
原始总能量
-35.3252
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
13.3833
总磁矩
0.0002
μB

其他信息

原型 ID

ABC6_724_spg2

分解产物

NdDy4Ho NdDy8 Dy5Ho

计算时间

2023-07-25 00:12:51.781595

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: agm005779916).

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 agm005779916
data_agm005779916
_cell_length_a     6.71832
_cell_length_b     6.53420
_cell_length_c     6.96431
_cell_angle_alpha  104.63158
_cell_angle_beta   61.77988
_cell_angle_gamma  89.96705
_cell_volume       258.05396
_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
  Dy1 Dy 0.09653 0.72763 0.47197 1.00000
  Dy2 Dy 0.57604 0.76845 0.51826 1.00000
  Dy3 Dy 0.42396 0.23155 0.48174 1.00000
  Dy4 Dy 0.90347 0.27237 0.52803 1.00000
  Dy5 Dy 0.54379 0.74736 0.99808 1.00000
  Dy6 Dy 0.45621 0.25264 0.00192 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
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