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Pr(NdCu3)2

Alexandria ALEX

Alex-ID: agm017678088 · 空间群: R-3m (#166)

基础信息

化学式
Pr(NdCu3)2
Alex-ID
agm017678088
元素数
3
位点数
9
空间群
R-3m (#166)
晶系
trigonal
体积
180.42
ų
晶胞参数 a
5.7106
Å
晶胞参数 b
5.7106
Å
晶胞参数 c
5.7106
Å
α 角
81.32
°
β 角
81.32
°
γ 角
81.32
°

组成

元素组成(原子分数)
组成信息
化学式
Pr(NdCu3)2
Pr
1.00 · 11.1%
Nd
2.00 · 22.2%
Cu
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0062
eV/atom
形成能
-0.1639
eV/atom
校正后总能量
-40.7631
eV
原始总能量
-40.7631
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.3909
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_304_spg2

分解产物

Pr(NdCu3)2

计算时间

2025-02-25 01:55:03

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: agm017678088).

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 agm017678088
data_agm017678088
_cell_length_a     5.71065
_cell_length_b     5.71065
_cell_length_c     5.71065
_cell_angle_alpha  81.31701
_cell_angle_beta   81.31701
_cell_angle_gamma  81.31701
_cell_volume       180.41590
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.66659 0.66659 0.66659 1.00000
  Nd2 Nd 0.33341 0.33341 0.33341 1.00000
  Cu1 Cu 0.50000 0.16717 0.83283 1.00000
  Cu2 Cu 0.16717 0.83283 0.50000 1.00000
  Cu3 Cu 0.50000 0.83283 0.16717 1.00000
  Cu4 Cu 0.16717 0.50000 0.83283 1.00000
  Cu5 Cu 0.83283 0.16717 0.50000 1.00000
  Cu6 Cu 0.83283 0.50000 0.16717 1.00000
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