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PrDy4Y3

Alexandria ALEX

Alex-ID: agm005908047 · 空间群: C2/m (#12)

基础信息

化学式
PrDy4Y3
Alex-ID
agm005908047
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
264.79
ų
晶胞参数 a
3.4671
Å
晶胞参数 b
6.7484
Å
晶胞参数 c
11.9326
Å
α 角
106.36
°
β 角
98.35
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrDy4Y3
Pr
1.00 · 12.5%
Y
3.00 · 37.5%
Dy
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1818
eV/atom
形成能
0.1771
eV/atom
校正后总能量
-41.1714
eV
原始总能量
-41.1714
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
14.4462
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_346_spg71

分解产物

Dy5Y Pr2DyY6 PrY2

计算时间

2023-10-08 01:44:09.787956

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: agm005908047).

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 agm005908047
data_agm005908047
_cell_length_a     3.46708
_cell_length_b     6.74843
_cell_length_c     11.93260
_cell_angle_alpha  106.36393
_cell_angle_beta   98.35337
_cell_angle_gamma  89.99999
_cell_volume       264.79308
_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 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.12745 0.88424 0.25490 1.00000
  Y3 Y 0.87255 0.11576 0.74510 1.00000
  Dy1 Dy 0.74010 0.24657 0.48021 1.00000
  Dy2 Dy 0.25990 0.75343 0.51979 1.00000
  Dy3 Dy 0.12555 0.37115 0.25109 1.00000
  Dy4 Dy 0.87445 0.62885 0.74891 1.00000
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