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Pr3Nd3Er8

Alexandria ALEX

Alex-ID: agm005692255 · 空间群: Immm (#71)

基础信息

化学式
Pr3Nd3Er8
Alex-ID
agm005692255
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
467.43
ų
晶胞参数 a
5.6869
Å
晶胞参数 b
9.7682
Å
晶胞参数 c
9.7682
Å
α 角
102.90
°
β 角
73.04
°
γ 角
73.04
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Nd3Er8
Pr
3.00 · 21.4%
Nd
3.00 · 21.4%
Er
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1141
eV/atom
形成能
0.1102
eV/atom
校正后总能量
-63.6292
eV
原始总能量
-63.6292
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
21.9280
总磁矩
-0.0001
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

PrNd2 Pr(NdEr3)2 Pr

计算时间

2023-06-29 11:03:09.906419

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: agm005692255).

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 agm005692255
data_agm005692255
_cell_length_a     5.68687
_cell_length_b     9.76823
_cell_length_c     9.76824
_cell_angle_alpha  102.90006
_cell_angle_beta   73.04231
_cell_angle_gamma  73.04230
_cell_volume       467.43259
_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 1.00000 0.81139 0.18861 1.00000
  Pr3 Pr 0.00000 0.18861 0.81139 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.80395 0.19669 0.19669 1.00000
  Nd3 Nd 0.19605 0.80331 0.80331 1.00000
  Er1 Er 0.66225 0.11835 0.55748 1.00000
  Er2 Er 0.33775 0.88165 0.44252 1.00000
  Er3 Er 0.66225 0.55748 0.11835 1.00000
  Er4 Er 0.33775 0.44252 0.88165 1.00000
  Er5 Er 0.84013 0.76204 0.55749 1.00000
  Er6 Er 0.15987 0.23796 0.44251 1.00000
  Er7 Er 0.84013 0.55749 0.76204 1.00000
  Er8 Er 0.15987 0.44251 0.23796 1.00000
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