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Pr5Al11Pd6

Alexandria ALEX

Alex-ID: agm008606460 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Pr5Al11Pd6
Alex-ID
agm008606460
元素数
3
位点数
22
空间群
Cmmm (#65)
晶系
orthorhombic
体积
443.10
ų
晶胞参数 a
10.1089
Å
晶胞参数 b
10.1089
Å
晶胞参数 c
4.3368
Å
α 角
90.00
°
β 角
90.00
°
γ 角
91.03
°

组成

元素组成（原子分数）
组成信息
化学式
Pr5Al11Pd6
Pr
5.00 · 22.7%
Al
11.00 · 50.0%
Pd
6.00 · 27.3%

能量与稳定性

凸包上方能量
0.0373
eV/atom
形成能
-0.7287
eV/atom
校正后总能量
-112.3101
eV
原始总能量
-112.3101
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
8.3985
总磁矩
0.0000
μB

其他信息

原型 ID

A5B6C11_2_spg65

分解产物

Pr3Al7Pd2 PrAlPd PrAl3Pd2

计算时间

2024-04-06 15:34:56

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: agm008606460).

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 agm008606460
data_agm008606460
_cell_length_a     10.10886
_cell_length_b     10.10886
_cell_length_c     4.33681
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.02905
_cell_volume       443.10263
_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 0.02571 0.68532 0.00000 1.00000
  Pr2 Pr 0.31468 0.97429 0.00000 1.00000
  Pr3 Pr 0.68532 0.02571 0.00000 1.00000
  Pr4 Pr 0.97429 0.31468 0.00000 1.00000
  Pr5 Pr 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.29074 0.29074 0.00000 1.00000
  Al2 Al 0.70926 0.70926 0.00000 1.00000
  Al3 Al 0.72038 0.27962 0.50000 1.00000
  Al4 Al 0.83975 0.54577 0.50000 1.00000
  Al5 Al 0.16381 0.16381 0.50000 1.00000
  Al6 Al 0.83619 0.83619 0.50000 1.00000
  Al7 Al 0.16025 0.45423 0.50000 1.00000
  Al8 Al 0.27962 0.72038 0.50000 1.00000
  Al9 Al 0.54577 0.83975 0.50000 1.00000
  Al10 Al 0.00000 0.00000 0.00000 1.00000
  Al11 Al 0.45423 0.16025 0.50000 1.00000
  Pd1 Pd 0.90332 0.09668 0.50000 1.00000
  Pd2 Pd 0.53673 0.27093 0.00000 1.00000
  Pd3 Pd 0.46327 0.72907 0.00000 1.00000
  Pd4 Pd 0.09668 0.90332 0.50000 1.00000
  Pd5 Pd 0.72907 0.46327 0.00000 1.00000
  Pd6 Pd 0.27093 0.53673 0.00000 1.00000
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