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PrDy3N4

Alexandria ALEX

Alex-ID: agm006028443 · 空间群: P2/c (#13)

基础信息

化学式
PrDy3N4
Alex-ID
agm006028443
元素数
3
位点数
16
空间群
P2/c (#13)
晶系
monoclinic
体积
249.08
ų
晶胞参数 a
6.1121
Å
晶胞参数 b
6.1140
Å
晶胞参数 c
7.0688
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.45
°

组成

元素组成(原子分数)
组成信息
化学式
PrDy3N4
Pr
2.00 · 12.5%
N
8.00 · 50.0%
Dy
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0273
eV/atom
形成能
-1.7589
eV/atom
校正后总能量
-128.9529
eV
原始总能量
-128.9529
eV

电子结构

间接带隙
0.0555
eV
直接带隙
0.1537
eV
费米能级态密度
0.7740
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_13_spg13

分解产物

DyN PrN

计算时间

2023-10-02 03:50:07.920457

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: agm006028443).

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 agm006028443
data_agm006028443
_cell_length_a     6.11214
_cell_length_b     6.11405
_cell_length_c     7.06879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.45483
_cell_volume       249.07763
_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 0.75000 0.00000 0.87274 1.00000
  Pr2 Pr 0.25000 0.00000 0.12726 1.00000
  N1 N 0.00677 0.25306 0.62204 1.00000
  N2 N 0.49735 0.25992 0.86547 1.00000
  N3 N 0.50677 0.25306 0.37796 1.00000
  N4 N 0.99735 0.25992 0.13453 1.00000
  N5 N 0.00265 0.74008 0.86547 1.00000
  N6 N 0.49323 0.74694 0.62204 1.00000
  N7 N 0.50265 0.74008 0.13453 1.00000
  N8 N 0.99323 0.74694 0.37796 1.00000
  Dy1 Dy 0.75000 0.00000 0.37652 1.00000
  Dy2 Dy 0.25000 0.00000 0.62348 1.00000
  Dy3 Dy 0.75000 0.50000 0.62403 1.00000
  Dy4 Dy 0.75000 0.50000 0.13022 1.00000
  Dy5 Dy 0.25000 0.50000 0.37597 1.00000
  Dy6 Dy 0.25000 0.50000 0.86978 1.00000
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