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NdDyHo6

Alexandria ALEX

Alex-ID: agm005779927 · 空间群: P-1 (#2)

基础信息

化学式
NdDyHo6
Alex-ID
agm005779927
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
255.96
ų
晶胞参数 a
6.6954
Å
晶胞参数 b
6.5193
Å
晶胞参数 c
6.9685
Å
α 角
105.16
°
β 角
61.78
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
NdDyHo6
Nd
1.00 · 12.5%
Dy
1.00 · 12.5%
Ho
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2133
eV/atom
形成能
0.2095
eV/atom
校正后总能量
-35.1712
eV
原始总能量
-35.1712
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
13.3165
总磁矩
-0.0022
μB

其他信息

原型 ID

ABC6_724_spg2

分解产物

Nd2DyHo6 Nd2Ho7 Dy2Ho7

计算时间

2023-07-25 00:12:43.295691

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: agm005779927).

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 agm005779927
data_agm005779927
_cell_length_a     6.69539
_cell_length_b     6.51930
_cell_length_c     6.96846
_cell_angle_alpha  105.15660
_cell_angle_beta   61.78015
_cell_angle_gamma  90.02172
_cell_volume       255.96075
_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 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.09574 0.72806 0.47238 1.00000
  Ho2 Ho 0.57425 0.76868 0.51965 1.00000
  Ho3 Ho 0.42575 0.23132 0.48035 1.00000
  Ho4 Ho 0.90426 0.27194 0.52762 1.00000
  Ho5 Ho 0.54171 0.74767 0.99859 1.00000
  Ho6 Ho 0.45829 0.25233 0.00141 1.00000
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