导航

HEAS Data Platform · 材料科学计算数据库

CeNd2Dy5Y

Alexandria ALEX

Alex-ID: agm005176149 · 空间群: I4/mcm (#140)

基础信息

化学式
CeNd2Dy5Y
Alex-ID
agm005176149
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
579.94
ų
晶胞参数 a
8.5933
Å
晶胞参数 b
8.5933
Å
晶胞参数 c
9.9297
Å
α 角
115.64
°
β 角
115.64
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeNd2Dy5Y
Ce
2.00 · 11.1%
Nd
4.00 · 22.2%
Dy
10.00 · 55.6%
Y
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2710
eV/atom
形成能
0.2674
eV/atom
校正后总能量
-85.1070
eV
原始总能量
-85.1070
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
30.7233
总磁矩
1.8369
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Nd2Dy7 NdDy8 Nd3(DyY2)2 Ce

计算时间

2023-01-19 18:14:11.728228

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: agm005176149).

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 agm005176149
data_agm005176149
_cell_length_a     8.59331
_cell_length_b     8.59331
_cell_length_c     9.92968
_cell_angle_alpha  115.63954
_cell_angle_beta   115.63954
_cell_angle_gamma  90.00000
_cell_volume       579.93511
_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
  Ce1 Ce 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.12134 0.37866 0.00000 1.00000
  Nd2 Nd 0.62134 0.12134 1.00000 1.00000
  Nd3 Nd 0.37866 0.87866 0.00000 1.00000
  Nd4 Nd 0.87866 0.62134 0.00000 1.00000
  Dy1 Dy 0.93814 0.43814 0.28268 1.00000
  Dy2 Dy 0.65545 0.15545 0.71732 1.00000
  Dy3 Dy 0.06186 0.56186 0.71732 1.00000
  Dy4 Dy 0.15545 0.06186 0.71732 1.00000
  Dy5 Dy 0.56186 0.65545 0.71732 1.00000
  Dy6 Dy 0.84455 0.93814 0.28268 1.00000
  Dy7 Dy 0.43814 0.34455 0.28268 1.00000
  Dy8 Dy 0.34455 0.84455 0.28268 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.25000 0.50000 1.00000
  Y2 Y 0.75000 0.75000 0.50000 1.00000
获取直接链接