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NdEr5Sc

Alexandria ALEX

Alex-ID: agm005756781 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
NdEr5Sc
Alex-ID
agm005756781
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
442.06
ų
晶胞参数 a
6.8940
Å
晶胞参数 b
8.3002
Å
晶胞参数 c
8.3002
Å
α 角
97.86
°
β 角
103.00
°
γ 角
103.00
°

组成

元素组成（原子分数）
组成信息
化学式
NdEr5Sc
Nd
2.00 · 14.3%
Er
10.00 · 71.4%
Sc
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.2162
eV/atom
形成能
0.2126
eV/atom
校正后总能量
-64.8594
eV
原始总能量
-64.8594
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
21.2094
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_381_spg15

分解产物

Nd2Er7 NdEr8 Sc

计算时间

2023-07-15 03:53:12.039026

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: agm005756781).

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 agm005756781
data_agm005756781
_cell_length_a     6.89405
_cell_length_b     8.30020
_cell_length_c     8.30020
_cell_angle_alpha  97.85954
_cell_angle_beta   102.99856
_cell_angle_gamma  102.99856
_cell_volume       442.05946
_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 0.75000 0.34648 0.15352 1.00000
  Nd2 Nd 0.25000 0.65352 0.84648 1.00000
  Er1 Er 0.53542 0.89319 0.66165 1.00000
  Er2 Er 0.63900 0.77892 0.23071 1.00000
  Er3 Er 0.03542 0.16165 0.39319 1.00000
  Er4 Er 0.75000 0.60999 0.89001 1.00000
  Er5 Er 0.86100 0.26929 0.72108 1.00000
  Er6 Er 0.13900 0.73071 0.27892 1.00000
  Er7 Er 0.25000 0.39001 0.10999 1.00000
  Er8 Er 0.96458 0.83835 0.60681 1.00000
  Er9 Er 0.36100 0.22108 0.76929 1.00000
  Er10 Er 0.46458 0.10681 0.33835 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
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