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Pr3Nd5Er4

Alexandria ALEX

Alex-ID: agm028323975 · 空间群: P-1 (#2)

基础信息

化学式
Pr3Nd5Er4
Alex-ID
agm028323975
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
407.73
ų
晶胞参数 a
6.3462
Å
晶胞参数 b
7.3271
Å
晶胞参数 c
9.0207
Å
α 角
101.72
°
β 角
96.78
°
γ 角
89.93
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Nd5Er4
Pr
3.00 · 25.0%
Nd
5.00 · 41.7%
Er
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0114
eV/atom
形成能
0.0090
eV/atom
校正后总能量
-56.3567
eV
原始总能量
-56.3567
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
17.3874
总磁矩
-0.0001
μB

其他信息

原型 ID

A3B4C5_168_spg2

分解产物

PrNd2 Pr(NdEr3)2 Pr

计算时间

2025-02-22 02:08:54

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: agm028323975).

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 agm028323975
data_agm028323975
_cell_length_a     6.34621
_cell_length_b     7.32712
_cell_length_c     9.02074
_cell_angle_alpha  101.72277
_cell_angle_beta   96.77665
_cell_angle_gamma  89.92989
_cell_volume       407.72874
_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 0.38811 0.83440 0.83582 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.61189 0.16560 0.16418 1.00000
  Nd1 Nd 0.89034 0.58422 0.83723 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00132 0.24788 0.50219 1.00000
  Nd4 Nd 0.99868 0.75212 0.49781 1.00000
  Nd5 Nd 0.10966 0.41578 0.16277 1.00000
  Er1 Er 0.60947 0.66700 0.16559 1.00000
  Er2 Er 0.88936 0.08442 0.83375 1.00000
  Er3 Er 0.11064 0.91558 0.16625 1.00000
  Er4 Er 0.39053 0.33300 0.83441 1.00000
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