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NdDy3Y2

Alexandria ALEX

Alex-ID: agm023967795 · 空间群: Cmcm (#63)

基础信息

化学式
NdDy3Y2
Alex-ID
agm023967795
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
387.00
ų
晶胞参数 a
9.4910
Å
晶胞参数 b
9.4910
Å
晶胞参数 c
11.5995
Å
α 角
90.00
°
β 角
90.00
°
γ 角
158.26
°

组成

元素组成(原子分数)
组成信息
化学式
NdDy3Y2
Nd
2.00 · 16.7%
Dy
6.00 · 50.0%
Y
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0037
eV/atom
形成能
-0.0012
eV/atom
校正后总能量
-63.0337
eV
原始总能量
-63.0337
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
14.2637
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_6343_spg63

分解产物

NdDy4Y Dy5Y NdY2

计算时间

2024-12-04 17:05:38

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: agm023967795).

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 agm023967795
data_agm023967795
_cell_length_a     9.49100
_cell_length_b     9.49100
_cell_length_c     11.59954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.26106
_cell_volume       386.99906
_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
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33260 0.66740 0.00081 1.00000
  Dy2 Dy 0.66740 0.33260 0.99919 1.00000
  Dy3 Dy 0.66740 0.33260 0.50081 1.00000
  Dy4 Dy 0.33260 0.66740 0.49919 1.00000
  Dy5 Dy 0.88815 0.11185 0.25000 1.00000
  Dy6 Dy 0.11185 0.88815 0.75000 1.00000
  Y1 Y 0.55618 0.44382 0.25000 1.00000
  Y2 Y 0.44382 0.55618 0.75000 1.00000
  Y3 Y 0.22278 0.77722 0.25000 1.00000
  Y4 Y 0.77722 0.22278 0.75000 1.00000
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