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CePr6Nd5

Alexandria ALEX

Alex-ID: agm006118626 · 空间群: C2/m (#12)

基础信息

化学式
CePr6Nd5
Alex-ID
agm006118626
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
426.27
ų
晶胞参数 a
6.4008
Å
晶胞参数 b
7.3658
Å
晶胞参数 c
11.6801
Å
α 角
108.36
°
β 角
123.31
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
CePr6Nd5
Pr
6.00 · 50.0%
Nd
5.00 · 41.7%
Ce
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0407
eV/atom
形成能
0.0405
eV/atom
校正后总能量
-58.0130
eV
原始总能量
-58.0130
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
23.8217
总磁矩
1.1297
μB

其他信息

原型 ID

AB5C6_84_spg12

分解产物

PrNd2 Ce Pr

计算时间

2023-09-16 23:56:36.147187

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: agm006118626).

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 agm006118626
data_agm006118626
_cell_length_a     6.40083
_cell_length_b     7.36578
_cell_length_c     11.68011
_cell_angle_alpha  108.36276
_cell_angle_beta   123.31032
_cell_angle_gamma  89.99372
_cell_volume       426.27404
_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 0.83520 0.58754 0.66977 1.00000
  Pr2 Pr 0.83469 0.08250 0.66954 1.00000
  Pr3 Pr 0.50047 0.75448 0.00032 1.00000
  Pr4 Pr 0.49953 0.24552 0.99968 1.00000
  Pr5 Pr 0.16531 0.91750 0.33046 1.00000
  Pr6 Pr 0.16480 0.41246 0.33023 1.00000
  Nd1 Nd 0.66195 0.16575 0.33165 1.00000
  Nd2 Nd 0.33325 0.33335 0.66631 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.66675 0.66665 0.33369 1.00000
  Nd5 Nd 0.33805 0.83425 0.66835 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
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