导航

HEAS Data Platform · 材料科学计算数据库

Nd6Dy5Er

Alexandria ALEX

Alex-ID: agm006118788 · 空间群: Immm (#71)

基础信息

化学式
Nd6Dy5Er
Alex-ID
agm006118788
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
398.21
ų
晶胞参数 a
5.1244
Å
晶胞参数 b
10.1364
Å
晶胞参数 c
9.5402
Å
α 角
122.08
°
β 角
105.57
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
Nd6Dy5Er
Dy
5.00 · 41.7%
Nd
6.00 · 50.0%
Er
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0217
eV/atom
形成能
0.0186
eV/atom
校正后总能量
-55.9925
eV
原始总能量
-55.9925
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
15.7724
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

Nd3(DyEr2)2 Nd3Dy5 Nd

计算时间

2023-09-17 22:14:23.213215

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: agm006118788).

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 agm006118788
data_agm006118788
_cell_length_a     5.12442
_cell_length_b     10.13641
_cell_length_c     9.54016
_cell_angle_alpha  122.08338
_cell_angle_beta   105.56786
_cell_angle_gamma  90.02064
_cell_volume       398.21269
_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
  Dy1 Dy 0.66664 0.16664 0.33329 1.00000
  Dy2 Dy 0.33354 0.33354 0.66707 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.66646 0.66646 0.33293 1.00000
  Dy5 Dy 0.33336 0.83336 0.66671 1.00000
  Nd1 Nd 0.83340 0.58374 0.66671 1.00000
  Nd2 Nd 0.83331 0.08297 0.66671 1.00000
  Nd3 Nd 0.50008 0.75061 0.00000 1.00000
  Nd4 Nd 0.49992 0.24939 1.00000 1.00000
  Nd5 Nd 0.16669 0.91703 0.33329 1.00000
  Nd6 Nd 0.16660 0.41626 0.33329 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
获取直接链接