导航

HEAS Data Platform · 材料科学计算数据库

Nd3Dy8Y3

Alexandria ALEX

Alex-ID: agm005690132 · 空间群: Immm (#71)

基础信息

化学式
Nd3Dy8Y3
Alex-ID
agm005690132
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
463.31
ų
晶胞参数 a
5.6693
Å
晶胞参数 b
9.6963
Å
晶胞参数 c
9.6963
Å
α 角
101.47
°
β 角
73.00
°
γ 角
73.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3Dy8Y3
Nd
3.00 · 21.4%
Dy
8.00 · 57.1%
Y
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1146
eV/atom
形成能
0.1100
eV/atom
校正后总能量
-68.9956
eV
原始总能量
-68.9956
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0202
eV
费米能级态密度
22.7892
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

NdDy4Y NdDy8 Nd3(DyY2)2

计算时间

2023-06-29 11:34:31.710482

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: agm005690132).

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 agm005690132
data_agm005690132
_cell_length_a     5.66934
_cell_length_b     9.69626
_cell_length_c     9.69626
_cell_angle_alpha  101.47411
_cell_angle_beta   73.00346
_cell_angle_gamma  73.00346
_cell_volume       463.30718
_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 0.00000 0.00000 1.00000
  Nd2 Nd 1.00000 0.81631 0.18369 1.00000
  Nd3 Nd 0.00000 0.18369 0.81631 1.00000
  Dy1 Dy 0.65976 0.11817 0.56181 1.00000
  Dy2 Dy 0.34024 0.88183 0.43819 1.00000
  Dy3 Dy 0.65976 0.56181 0.11817 1.00000
  Dy4 Dy 0.34024 0.43819 0.88183 1.00000
  Dy5 Dy 0.84249 0.76058 0.55503 1.00000
  Dy6 Dy 0.15751 0.23942 0.44497 1.00000
  Dy7 Dy 0.84249 0.55503 0.76058 1.00000
  Dy8 Dy 0.15751 0.44497 0.23942 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.79761 0.20237 0.20237 1.00000
  Y3 Y 0.20239 0.79763 0.79763 1.00000
获取直接链接