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Nd4Y5Er2

Alexandria ALEX

Alex-ID: agm005640010 · 空间群: C2/m (#12)

基础信息

化学式
Nd4Y5Er2
Alex-ID
agm005640010
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
372.19
ų
晶胞参数 a
3.5588
Å
晶胞参数 b
8.6820
Å
晶胞参数 c
12.2156
Å
α 角
94.56
°
β 角
98.38
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd4Y5Er2
Nd
4.00 · 36.4%
Y
5.00 · 45.5%
Er
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1098
eV/atom
形成能
0.1019
eV/atom
校正后总能量
-59.4094
eV
原始总能量
-59.4094
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
17.9017
总磁矩
0.0043
μB

其他信息

原型 ID

A2B4C5_175_spg12

分解产物

NdY2 NdYEr Nd

计算时间

2023-06-22 21:17:04.459088

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: agm005640010).

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 agm005640010
data_agm005640010
_cell_length_a     3.55877
_cell_length_b     8.68197
_cell_length_c     12.21559
_cell_angle_alpha  94.55918
_cell_angle_beta   98.37583
_cell_angle_gamma  90.00003
_cell_volume       372.19363
_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 0.27555 0.17390 0.55110 1.00000
  Nd2 Nd 0.96035 0.65612 0.92070 1.00000
  Nd3 Nd 0.72445 0.82610 0.44890 1.00000
  Nd4 Nd 0.03965 0.34388 0.07930 1.00000
  Y1 Y 0.81534 0.52600 0.63067 1.00000
  Y2 Y 0.18466 0.47400 0.36933 1.00000
  Y3 Y 0.87000 0.95484 0.74000 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.13000 0.04516 0.26000 1.00000
  Er1 Er 0.41213 0.30379 0.82425 1.00000
  Er2 Er 0.58787 0.69621 0.17575 1.00000
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