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Pr5AlSn5

Alexandria ALEX

Alex-ID: agm003673075 · 空间群: Immm (#71)

基础信息

化学式
Pr5AlSn5
Alex-ID
agm003673075
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
340.22
ų
晶胞参数 a
5.8263
Å
晶胞参数 b
9.8087
Å
晶胞参数 c
6.6727
Å
α 角
109.90
°
β 角
90.00
°
γ 角
107.28
°

组成

元素组成(原子分数)
组成信息
化学式
Pr5AlSn5
Pr
5.00 · 45.5%
Al
1.00 · 9.1%
Sn
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.3684
eV/atom
形成能
-0.3666
eV/atom
校正后总能量
-51.7115
eV
原始总能量
-51.7115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
8.6897
总磁矩
0.7893
μB

其他信息

原型 ID

AB5C5_33_spg71

分解产物

Pr3Sn4 PrAl3 PrSn

计算时间

2022-04-09 11:32:51.996830

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: agm003673075).

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 agm003673075
data_agm003673075
_cell_length_a     5.82633
_cell_length_b     9.80873
_cell_length_c     6.67269
_cell_angle_alpha  109.89578
_cell_angle_beta   90.00000
_cell_angle_gamma  107.27733
_cell_volume       340.22054
_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 0.67980 0.35959 0.17999 1.00000
  Pr2 Pr 0.67115 0.34229 0.67133 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.32885 0.65771 0.32867 1.00000
  Pr5 Pr 0.32020 0.64041 0.82001 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.84387 0.68773 0.07908 1.00000
  Sn2 Sn 0.84375 0.68750 0.60877 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.15625 0.31250 0.39123 1.00000
  Sn5 Sn 0.15613 0.31227 0.92092 1.00000
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