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Nd7Y

Alexandria ALEX

Alex-ID: agm017179457 · 空间群: C2/m (#12)

基础信息

化学式
Nd7Y
Alex-ID
agm017179457
元素数
2
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
279.90
ų
晶胞参数 a
12.4415
Å
晶胞参数 b
12.4415
Å
晶胞参数 c
6.3846
Å
α 角
75.19
°
β 角
104.81
°
γ 角
162.95
°

组成

元素组成(原子分数)
组成信息
化学式
Nd7Y
Nd
7.00 · 87.5%
Y
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0084
eV/atom
形成能
0.0068
eV/atom
校正后总能量
-39.8156
eV
原始总能量
-39.8156
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0191
eV
费米能级态密度
9.5869
总磁矩
0.0000
μB

其他信息

原型 ID

AB7_13_spg71

分解产物

NdY2 Nd

计算时间

2025-07-01 14:46:51

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: agm017179457).

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 agm017179457
data_agm017179457
_cell_length_a     12.44150
_cell_length_b     12.44150
_cell_length_c     6.38455
_cell_angle_alpha  75.19154
_cell_angle_beta   104.80846
_cell_angle_gamma  162.95162
_cell_volume       279.89686
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.62428 0.37572 0.78952 1.00000
  Nd3 Nd 0.37572 0.62428 0.21048 1.00000
  Nd4 Nd 0.87532 0.12468 0.71038 1.00000
  Nd5 Nd 0.12468 0.87532 0.28962 1.00000
  Nd6 Nd 0.75052 0.24948 0.25003 1.00000
  Nd7 Nd 0.24948 0.75052 0.74997 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
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