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LaNdEr5

Alexandria ALEX

Alex-ID: agm005757130 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
LaNdEr5
Alex-ID
agm005757130
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
460.66
ų
晶胞参数 a
6.7707
Å
晶胞参数 b
6.7707
Å
晶胞参数 c
13.8304
Å
α 角
61.10
°
β 角
61.10
°
γ 角
61.48
°

组成

元素组成（原子分数）
组成信息
化学式
LaNdEr5
La
2.00 · 14.3%
Nd
2.00 · 14.3%
Er
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.2078
eV/atom
形成能
0.2016
eV/atom
校正后总能量
-62.2064
eV
原始总能量
-62.2064
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0213
eV
费米能级态密度
19.3611
总磁矩
-0.0005
μB

其他信息

原型 ID

ABC5_370_spg15

分解产物

NdEr2 Nd2Er7 LaEr2

计算时间

2023-07-14 10:04:12.713898

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: agm005757130).

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 agm005757130
data_agm005757130
_cell_length_a     6.77074
_cell_length_b     6.77074
_cell_length_c     13.83038
_cell_angle_alpha  61.09604
_cell_angle_beta   61.09603
_cell_angle_gamma  61.48335
_cell_volume       460.66307
_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
  La1 La 0.72439 0.27561 0.75000 1.00000
  La2 La 0.27561 0.72439 0.25000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.17205 0.39507 0.74526 1.00000
  Er2 Er 0.62904 0.70570 0.50177 1.00000
  Er3 Er 0.39507 0.17205 0.24526 1.00000
  Er4 Er 0.15747 0.84253 0.75000 1.00000
  Er5 Er 0.29430 0.37096 0.99823 1.00000
  Er6 Er 0.70570 0.62904 0.00177 1.00000
  Er7 Er 0.84253 0.15747 0.25000 1.00000
  Er8 Er 0.60493 0.82795 0.75474 1.00000
  Er9 Er 0.37096 0.29430 0.49823 1.00000
  Er10 Er 0.82795 0.60493 0.25474 1.00000
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