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CeNd5Er

Alexandria ALEX

Alex-ID: agm005807733 · 空间群: Immm (#71)

基础信息

化学式
CeNd5Er
Alex-ID
agm005807733
元素数
3
位点数
7
空间群
Immm (#71)
晶系
orthorhombic
体积
303.81
ų
晶胞参数 a
5.7796
Å
晶胞参数 b
7.9491
Å
晶胞参数 c
7.9490
Å
α 角
67.83
°
β 角
68.62
°
γ 角
68.62
°

组成

元素组成(原子分数)
组成信息
化学式
CeNd5Er
Ce
1.00 · 14.3%
Nd
5.00 · 71.4%
Er
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.9792
eV/atom
形成能
0.9784
eV/atom
校正后总能量
-27.5101
eV
原始总能量
-27.5101
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
15.4163
总磁矩
1.1252
μB

其他信息

原型 ID

ABC5_428_spg71

分解产物

NdEr2 Ce Nd

计算时间

2023-07-13 22:05:53.656663

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: agm005807733).

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 agm005807733
data_agm005807733
_cell_length_a     5.77960
_cell_length_b     7.94905
_cell_length_c     7.94904
_cell_angle_alpha  67.83068
_cell_angle_beta   68.61845
_cell_angle_gamma  68.61847
_cell_volume       303.81451
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.74191 0.25815 0.25815 1.00000
  Nd2 Nd 1.00000 0.32209 0.67791 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.67791 0.32209 1.00000
  Nd5 Nd 0.25809 0.74185 0.74185 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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