导航

HEAS Data Platform · 材料科学计算数据库

Pr3Y5Er4

Alexandria ALEX

Alex-ID: agm003382437 · 空间群: C2/m (#12)

基础信息

化学式
Pr3Y5Er4
Alex-ID
agm003382437
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
399.14
ų
晶胞参数 a
5.9442
Å
晶胞参数 b
8.5906
Å
晶胞参数 c
9.6862
Å
α 角
106.04
°
β 角
72.13
°
γ 角
69.76
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Y5Er4
Pr
3.00 · 25.0%
Y
5.00 · 41.7%
Er
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2483
eV/atom
形成能
0.2411
eV/atom
校正后总能量
-62.0254
eV
原始总能量
-62.0254
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
19.5201
总磁矩
0.1914
μB

其他信息

原型 ID

A3B4C5_46_spg12

分解产物

YEr5 Pr PrY2

计算时间

2022-02-12 10:29:40.524831

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: agm003382437).

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 agm003382437
data_agm003382437
_cell_length_a     5.94418
_cell_length_b     8.59060
_cell_length_c     9.68619
_cell_angle_alpha  106.03572
_cell_angle_beta   72.13123
_cell_angle_gamma  69.75897
_cell_volume       399.14043
_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 0.52021 0.68781 0.27177 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.47979 0.31219 0.72823 1.00000
  Y1 Y 0.62450 0.95002 0.80098 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.21674 0.45520 0.11132 1.00000
  Y4 Y 0.78326 0.54480 0.88868 1.00000
  Y5 Y 0.37550 0.04998 0.19902 1.00000
  Er1 Er 0.86018 0.22108 0.05856 1.00000
  Er2 Er 0.16594 0.04319 0.62493 1.00000
  Er3 Er 0.83406 0.95681 0.37507 1.00000
  Er4 Er 0.13982 0.77892 0.94144 1.00000
获取直接链接