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Pr5Nd3Sm

Alexandria ALEX

Alex-ID: agm005960233 · 空间群: C2/c (#15)

基础信息

化学式
Pr5Nd3Sm
Alex-ID
agm005960233
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
659.62
ų
晶胞参数 a
6.3443
Å
晶胞参数 b
11.2579
Å
晶胞参数 c
11.7935
Å
α 角
123.67
°
β 角
90.00
°
γ 角
106.37
°

组成

元素组成(原子分数)
组成信息
化学式
Pr5Nd3Sm
Pr
10.00 · 55.6%
Nd
6.00 · 33.3%
Sm
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2554
eV/atom
形成能
0.2547
eV/atom
校正后总能量
-81.3354
eV
原始总能量
-81.3354
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
25.5375
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_368_spg15

分解产物

PrNd2 Pr PrSm4

计算时间

2023-08-01 08:08:54.826657

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: agm005960233).

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 agm005960233
data_agm005960233
_cell_length_a     6.34425
_cell_length_b     11.25787
_cell_length_c     11.79349
_cell_angle_alpha  123.66984
_cell_angle_beta   90.00000
_cell_angle_gamma  106.36585
_cell_volume       659.61998
_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 0.42280 0.00000 0.75000 1.00000
  Pr2 Pr 0.62303 0.64409 0.98002 1.00000
  Pr3 Pr 0.82784 0.28244 0.12904 1.00000
  Pr4 Pr 0.37697 0.35591 0.01998 1.00000
  Pr5 Pr 0.54540 0.71756 0.37096 1.00000
  Pr6 Pr 0.57720 1.00000 0.25000 1.00000
  Pr7 Pr 0.02106 0.64409 0.48002 1.00000
  Pr8 Pr 0.97894 0.35591 0.51998 1.00000
  Pr9 Pr 0.45460 0.28244 0.62904 1.00000
  Pr10 Pr 0.17216 0.71756 0.87096 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.40896 0.35482 0.32834 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.59104 0.64518 0.67166 1.00000
  Nd5 Nd 0.94585 0.35482 0.82834 1.00000
  Nd6 Nd 0.05415 0.64518 0.17166 1.00000
  Sm1 Sm 0.90633 1.00000 0.75000 1.00000
  Sm2 Sm 0.09367 0.00000 0.25000 1.00000
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