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Pr2NdEr4Sc

Alexandria ALEX

Alex-ID: agm004862928 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Pr2NdEr4Sc
Alex-ID
agm004862928
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
521.34
ų
晶胞参数 a
9.4352
Å
晶胞参数 b
9.4344
Å
晶胞参数 c
11.7560
Å
α 角
128.54
°
β 角
128.54
°
γ 角
88.11
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2NdEr4Sc
Pr
4.00 · 25.0%
Nd
2.00 · 12.5%
Er
8.00 · 50.0%
Sc
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.4126
eV/atom
形成能
0.4094
eV/atom
校正后总能量
-71.2953
eV
原始总能量
-71.2953
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
36.3567
总磁矩
1.0876
μB

其他信息

原型 ID

ABC2D4_346_spg74

分解产物

Pr2NdEr6 Pr Pr(NdEr3)2 Sc

计算时间

2023-02-08 04:16:24.984870

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: agm004862928).

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 agm004862928
data_agm004862928
_cell_length_a     9.43515
_cell_length_b     9.43436
_cell_length_c     11.75597
_cell_angle_alpha  128.53595
_cell_angle_beta   128.54050
_cell_angle_gamma  88.10698
_cell_volume       521.34493
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.50000 0.50000 1.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00001 1.00000
  Nd2 Nd 1.00000 0.50000 0.49999 1.00000
  Er1 Er 0.23453 0.76474 0.99969 1.00000
  Er2 Er 0.73525 0.26547 0.50031 1.00000
  Er3 Er 0.26474 0.73452 0.49969 1.00000
  Er4 Er 0.76549 0.23526 0.00031 1.00000
  Er5 Er 0.75024 0.74991 0.98277 1.00000
  Er6 Er 0.75004 0.74972 0.51719 1.00000
  Er7 Er 0.24995 0.25028 0.48281 1.00000
  Er8 Er 0.24976 0.25009 0.01723 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.99999 0.00000 1.00000 1.00000
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