导航

HEAS Data Platform · 材料科学计算数据库

Pr3DyZn3

Alexandria ALEX

Alex-ID: agm003545244 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Pr3DyZn3
Alex-ID
agm003545244
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
386.18
ų
晶胞参数 a
7.3115
Å
晶胞参数 b
7.3115
Å
晶胞参数 c
7.2282
Å
α 角
89.98
°
β 角
89.98
°
γ 角
88.05
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3DyZn3
Pr
6.00 · 42.9%
Dy
2.00 · 14.3%
Zn
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0825
eV/atom
形成能
-0.1827
eV/atom
校正后总能量
-48.1389
eV
原始总能量
-48.1389
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
17.0668
总磁矩
0.0014
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

Pr5DyZn6 DyZn Pr2Zn

计算时间

2022-04-04 13:18:09.386331

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: agm003545244).

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 agm003545244
data_agm003545244
_cell_length_a     7.31148
_cell_length_b     7.31148
_cell_length_c     7.22815
_cell_angle_alpha  89.98307
_cell_angle_beta   89.98307
_cell_angle_gamma  88.05217
_cell_volume       386.17774
_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 0.75713 0.75713 0.50025 1.00000
  Pr2 Pr 0.25795 0.74205 0.50000 1.00000
  Pr3 Pr 0.74205 0.25795 0.50000 1.00000
  Pr4 Pr 0.25938 0.74062 0.00000 1.00000
  Pr5 Pr 0.74062 0.25938 0.00000 1.00000
  Pr6 Pr 0.24287 0.24287 0.49975 1.00000
  Dy1 Dy 0.75932 0.75932 1.00000 1.00000
  Dy2 Dy 0.24068 0.24068 0.00000 1.00000
  Zn1 Zn 0.99984 0.99984 0.24183 1.00000
  Zn2 Zn 0.00012 0.49987 0.75923 1.00000
  Zn3 Zn 0.49987 0.00012 0.75923 1.00000
  Zn4 Zn 0.99988 0.50013 0.24077 1.00000
  Zn5 Zn 0.50013 0.99988 0.24077 1.00000
  Zn6 Zn 0.00016 0.00016 0.75817 1.00000
获取直接链接