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Pr6Sc

Alexandria ALEX

Alex-ID: agm017128806 · 空间群: I4/mmm (#139)

基础信息

化学式
Pr6Sc
Alex-ID
agm017128806
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
241.74
ų
晶胞参数 a
18.0212
Å
晶胞参数 b
18.0212
Å
晶胞参数 c
18.0212
Å
α 角
168.27
°
β 角
168.27
°
γ 角
16.61
°

组成

元素组成(原子分数)
组成信息
化学式
Pr6Sc
Pr
6.00 · 85.7%
Sc
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0354
eV/atom
形成能
0.0354
eV/atom
校正后总能量
-34.7872
eV
原始总能量
-34.7872
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.2854
总磁矩
-0.0001
μB

其他信息

原型 ID

AB6_5_spg139

分解产物

Sc Pr

计算时间

2025-05-28 20:17:03

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: agm017128806).

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 agm017128806
data_agm017128806
_cell_length_a     18.02123
_cell_length_b     18.02123
_cell_length_c     18.02123
_cell_angle_alpha  168.27354
_cell_angle_beta   168.27354
_cell_angle_gamma  16.61292
_cell_volume       241.73814
_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 0.71308 0.71308 0.00000 1.00000
  Pr2 Pr 0.28692 0.28692 0.00000 1.00000
  Pr3 Pr 0.56435 0.56435 0.00000 1.00000
  Pr4 Pr 0.43565 0.43565 0.00000 1.00000
  Pr5 Pr 0.86186 0.86186 0.00000 1.00000
  Pr6 Pr 0.13814 0.13814 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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