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PrDyNi

Alexandria ALEX

Alex-ID: agm005685994 · 空间群: C2/m (#12)

基础信息

化学式
PrDyNi
Alex-ID
agm005685994
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
153.16
ų
晶胞参数 a
3.7542
Å
晶胞参数 b
7.0450
Å
晶胞参数 c
6.3844
Å
α 角
103.95
°
β 角
107.07
°
γ 角
74.59
°

组成

元素组成(原子分数)
组成信息
化学式
PrDyNi
Pr
2.00 · 33.3%
Dy
2.00 · 33.3%
Ni
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0692
eV/atom
形成能
-0.2335
eV/atom
校正后总能量
-31.7442
eV
原始总能量
-31.7442
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0204
eV
费米能级态密度
6.4898
总磁矩
-0.0003
μB

其他信息

原型 ID

ABC_51_spg12

分解产物

DyNi Pr

计算时间

2023-06-19 11:14:24.392776

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: agm005685994).

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 agm005685994
data_agm005685994
_cell_length_a     3.75417
_cell_length_b     7.04500
_cell_length_c     6.38441
_cell_angle_alpha  103.94854
_cell_angle_beta   107.07089
_cell_angle_gamma  74.58529
_cell_volume       153.15538
_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 0.07584 0.52680 0.07361 1.00000
  Pr2 Pr 0.73998 0.68777 0.56384 1.00000
  Dy1 Dy 0.49134 0.22188 0.60057 1.00000
  Dy2 Dy 0.32441 0.99266 0.03683 1.00000
  Ni1 Ni 0.78605 0.27325 0.24091 1.00000
  Ni2 Ni 0.02964 0.94135 0.39636 1.00000
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