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Nd4Y3Er4

Alexandria ALEX

Alex-ID: agm005694045 · 空间群: Immm (#71)

基础信息

化学式
Nd4Y3Er4
Alex-ID
agm005694045
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
359.24
ų
晶胞参数 a
3.5920
Å
晶胞参数 b
5.0649
Å
晶胞参数 c
19.9885
Å
α 角
97.27
°
β 角
95.16
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
Nd4Y3Er4
Nd
4.00 · 36.4%
Y
3.00 · 27.3%
Er
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0287
eV/atom
形成能
0.0219
eV/atom
校正后总能量
-56.4891
eV
原始总能量
-56.4891
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
14.6716
总磁矩
0.0002
μB

其他信息

原型 ID

A3B4C4_55_spg71

分解产物

NdYEr Nd NdEr2

计算时间

2023-07-02 02:30:00.834573

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: agm005694045).

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 agm005694045
data_agm005694045
_cell_length_a     3.59198
_cell_length_b     5.06494
_cell_length_c     19.98848
_cell_angle_alpha  97.27090
_cell_angle_beta   95.16335
_cell_angle_gamma  90.01692
_cell_volume       359.24099
_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 0.54647 0.54562 0.09230 1.00000
  Nd2 Nd 0.45357 0.45443 0.90775 1.00000
  Nd3 Nd 0.81769 0.81768 0.63477 1.00000
  Nd4 Nd 0.18223 0.18232 0.36519 1.00000
  Y1 Y 0.63621 0.63580 0.27257 1.00000
  Y2 Y 0.36376 0.36423 0.72742 1.00000
  Y3 Y 0.00003 0.00003 0.00003 1.00000
  Er1 Er 0.09174 0.09087 0.18328 1.00000
  Er2 Er 0.27225 0.27226 0.54424 1.00000
  Er3 Er 0.72763 0.72774 0.45572 1.00000
  Er4 Er 0.90827 0.90917 0.81673 1.00000
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