导航

HEAS Data Platform · 材料科学计算数据库

Nd5DyEr3

Alexandria ALEX

Alex-ID: agm005960596 · 空间群: C2/c (#15)

基础信息

化学式
Nd5DyEr3
Alex-ID
agm005960596
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
623.27
ų
晶胞参数 a
6.3012
Å
晶胞参数 b
10.9745
Å
晶胞参数 c
11.7310
Å
α 角
124.90
°
β 角
90.00
°
γ 角
106.68
°

组成

元素组成(原子分数)
组成信息
化学式
Nd5DyEr3
Nd
10.00 · 55.6%
Dy
2.00 · 11.1%
Er
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.2829
eV/atom
形成能
0.2798
eV/atom
校正后总能量
-79.2713
eV
原始总能量
-79.2713
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
25.1247
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_368_spg15

分解产物

Nd3(DyEr2)2 Nd NdEr2

计算时间

2023-08-01 05:25:39.681018

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: agm005960596).

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 agm005960596
data_agm005960596
_cell_length_a     6.30119
_cell_length_b     10.97450
_cell_length_c     11.73099
_cell_angle_alpha  124.89577
_cell_angle_beta   90.00000
_cell_angle_gamma  106.68341
_cell_volume       623.27318
_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 0.40382 0.00000 0.75000 1.00000
  Nd2 Nd 0.64494 0.63986 0.97095 1.00000
  Nd3 Nd 0.80872 0.27685 0.11696 1.00000
  Nd4 Nd 0.35506 0.36014 0.02905 1.00000
  Nd5 Nd 0.53187 0.72315 0.38304 1.00000
  Nd6 Nd 0.59618 1.00000 0.25000 1.00000
  Nd7 Nd 0.99492 0.63986 0.47095 1.00000
  Nd8 Nd 0.00508 0.36014 0.52905 1.00000
  Nd9 Nd 0.46813 0.27685 0.61696 1.00000
  Nd10 Nd 0.19128 0.72315 0.88304 1.00000
  Dy1 Dy 0.89360 0.00000 0.75000 1.00000
  Dy2 Dy 0.10640 1.00000 0.25000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.39762 0.35147 0.32500 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.60238 0.64853 0.67500 1.00000
  Er5 Er 0.95386 0.35147 0.82500 1.00000
  Er6 Er 0.04614 0.64853 0.17500 1.00000
获取直接链接