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Pm3Al8Pd3

Alexandria ALEX

Alex-ID: agm005684672 · 空间群: C2/m (#12)

基础信息

化学式
Pm3Al8Pd3
Alex-ID
agm005684672
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
270.19
ų
晶胞参数 a
4.5064
Å
晶胞参数 b
8.2782
Å
晶胞参数 c
8.3643
Å
α 角
66.21
°
β 角
74.37
°
γ 角
74.21
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Al8Pd3
Pm
3.00 · 21.4%
Al
8.00 · 57.1%
Pd
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0415
eV/atom
形成能
-0.6846
eV/atom
校正后总能量
-69.3789
eV
原始总能量
-69.3789
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
5.9279
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

Pm3Al7Pd2 PmAl3Pd2 Pm2(Al3Pd)3

计算时间

2023-06-30 23:06:32.501702

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: agm005684672).

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 agm005684672
data_agm005684672
_cell_length_a     4.50639
_cell_length_b     8.27817
_cell_length_c     8.36435
_cell_angle_alpha  66.21371
_cell_angle_beta   74.37256
_cell_angle_gamma  74.20567
_cell_volume       270.19329
_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
  Pm1 Pm 0.28658 0.72794 0.69890 1.00000
  Pm2 Pm 0.71342 0.27206 0.30110 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13251 0.15705 0.57793 1.00000
  Al2 Al 0.86749 0.84295 0.42207 1.00000
  Al3 Al 0.85099 0.43637 0.86165 1.00000
  Al4 Al 0.14901 0.56363 0.13835 1.00000
  Al5 Al 0.50629 0.66232 0.32509 1.00000
  Al6 Al 0.49371 0.33768 0.67491 1.00000
  Al7 Al 0.34916 0.02039 0.28129 1.00000
  Al8 Al 0.65084 0.97961 0.71871 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.65262 0.69670 0.99806 1.00000
  Pd3 Pd 0.34738 0.30330 0.00194 1.00000
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