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Pr3Sn3Pd2

Alexandria ALEX

Alex-ID: agm003330697 · 空间群: Cmcm (#63)

基础信息

化学式
Pr3Sn3Pd2
Alex-ID
agm003330697
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
413.98
ų
晶胞参数 a
4.6763
Å
晶胞参数 b
6.1070
Å
晶胞参数 c
15.6916
Å
α 角
90.00
°
β 角
90.00
°
γ 角
112.51
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Sn3Pd2
Pr
6.00 · 37.5%
Sn
6.00 · 37.5%
Pd
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0123
eV/atom
形成能
-0.8589
eV/atom
校正后总能量
-87.2341
eV
原始总能量
-87.2341
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
6.8146
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_126_spg63

分解产物

PrSn PrSnPd

计算时间

2022-01-22 22:34:32.395452

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: agm003330697).

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 agm003330697
data_agm003330697
_cell_length_a     4.67632
_cell_length_b     6.10698
_cell_length_c     15.69162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.51137
_cell_volume       413.97834
_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 0.91453 0.82906 0.39048 1.00000
  Pr2 Pr 0.08547 0.17094 0.89048 1.00000
  Pr3 Pr 0.91453 0.82906 0.10952 1.00000
  Pr4 Pr 0.08547 0.17094 0.60952 1.00000
  Pr5 Pr 0.63959 0.27918 0.25000 1.00000
  Pr6 Pr 0.36041 0.72082 0.75000 1.00000
  Sn1 Sn 0.62326 0.24652 0.46254 1.00000
  Sn2 Sn 0.37674 0.75348 0.96254 1.00000
  Sn3 Sn 0.62326 0.24652 0.03746 1.00000
  Sn4 Sn 0.37674 0.75348 0.53746 1.00000
  Sn5 Sn 0.34547 0.69094 0.25000 1.00000
  Sn6 Sn 0.65453 0.30906 0.75000 1.00000
  Pd1 Pd 0.79522 0.59045 0.89667 1.00000
  Pd2 Pd 0.20478 0.40955 0.39667 1.00000
  Pd3 Pd 0.79522 0.59045 0.60333 1.00000
  Pd4 Pd 0.20478 0.40955 0.10333 1.00000
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