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PrNd5N6

Alexandria ALEX

Alex-ID: agm036645229 · 空间群: C2/m (#12)

基础信息

化学式
PrNd5N6
Alex-ID
agm036645229
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
207.87
ų
晶胞参数 a
8.1823
Å
晶胞参数 b
8.1823
Å
晶胞参数 c
7.3184
Å
α 角
77.08
°
β 角
77.08
°
γ 角
25.84
°

组成

元素组成(原子分数)
组成信息
化学式
PrNd5N6
Pr
1.00 · 8.3%
Nd
5.00 · 41.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
-1.5298
eV/atom
校正后总能量
-94.7186
eV
原始总能量
-94.7186
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
2.2063
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

PrNd4N5 NdN

计算时间

2024-11-17 05:01:48.478625

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: agm036645229).

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 agm036645229
data_agm036645229
_cell_length_a     8.18229
_cell_length_b     8.18229
_cell_length_c     7.31844
_cell_angle_alpha  77.07951
_cell_angle_beta   77.07951
_cell_angle_gamma  25.84080
_cell_volume       207.86792
_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 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16704 0.16704 0.16701 1.00000
  Nd3 Nd 0.83296 0.83296 0.83299 1.00000
  Nd4 Nd 0.16697 0.16697 0.66621 1.00000
  Nd5 Nd 0.83303 0.83303 0.33379 1.00000
  N1 N 0.66752 0.66752 0.91590 1.00000
  N2 N 0.33309 0.33309 0.58363 1.00000
  N3 N 0.33248 0.33248 0.08410 1.00000
  N4 N 0.99987 0.99987 0.25182 1.00000
  N5 N 0.00013 0.00013 0.74818 1.00000
  N6 N 0.66691 0.66691 0.41637 1.00000
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