Pr5(Dy3Sc)2

Alexandria ALEX

Alex-ID: agm005657343 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Pr5(Dy3Sc)2

Alex-ID

agm005657343

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

847.61

Å³

晶胞参数 a

3.6187

晶胞参数 b

11.3842

晶胞参数 c

20.5748

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr5(Dy3Sc)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.0647

eV/atom

形成能

0.0629

eV/atom

校正后总能量

-126.7756

原始总能量

-126.7756

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

40.4167

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_111_spg55

分解产物

Pr PrDy5 Sc

计算时间

2023-06-20 21:59:48.322851

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: agm005657343).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005657343
data_agm005657343
_cell_length_a     3.61873
_cell_length_b     11.38419
_cell_length_c     20.57477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       847.60585
_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 0.43820 0.42307 1.00000
  Pr2 Pr 0.50000 0.56180 0.57693 1.00000
  Pr3 Pr 0.50000 0.93820 0.07693 1.00000
  Pr4 Pr 0.50000 0.06180 0.92307 1.00000
  Pr5 Pr 0.50000 0.64896 0.27694 1.00000
  Pr6 Pr 0.50000 0.35104 0.72306 1.00000
  Pr7 Pr 0.50000 0.14896 0.22306 1.00000
  Pr8 Pr 0.50000 0.85104 0.77694 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.16806 0.38296 1.00000
  Dy2 Dy 0.00000 0.83194 0.61704 1.00000
  Dy3 Dy 0.00000 0.66806 0.11704 1.00000
  Dy4 Dy 0.00000 0.33194 0.88296 1.00000
  Dy5 Dy 0.50000 0.42051 0.15500 1.00000
  Dy6 Dy 0.50000 0.57949 0.84500 1.00000
  Dy7 Dy 0.50000 0.92051 0.34500 1.00000
  Dy8 Dy 0.50000 0.07949 0.65500 1.00000
  Dy9 Dy 0.00000 0.72310 0.44435 1.00000
  Dy10 Dy 0.00000 0.27690 0.55565 1.00000
  Dy11 Dy 0.00000 0.22310 0.05565 1.00000
  Dy12 Dy 0.00000 0.77690 0.94435 1.00000
  Sc1 Sc 0.00000 0.38941 0.28579 1.00000
  Sc2 Sc 0.00000 0.61059 0.71421 1.00000
  Sc3 Sc 0.00000 0.88941 0.21421 1.00000
  Sc4 Sc 0.00000 0.11059 0.78579 1.00000

获取直接链接