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Pm3AlSi5

Alexandria ALEX

Alex-ID: agm003565415 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Pm3AlSi5
Alex-ID
agm003565415
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
377.22
ų
晶胞参数 a
5.8015
Å
晶胞参数 b
8.6648
Å
晶胞参数 c
8.6648
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm3AlSi5
Pm
6.00 · 33.3%
Al
2.00 · 11.1%
Si
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.3582
eV/atom
形成能
-0.2708
eV/atom
校正后总能量
-95.0997
eV
原始总能量
-95.0997
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
12.0443
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_8_spg193

分解产物

Pm3Si5 PmAlSi Si

计算时间

2022-03-24 18:43:58.281481

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: agm003565415).

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 agm003565415
data_agm003565415
_cell_length_a     5.80153
_cell_length_b     8.66478
_cell_length_c     8.66478
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.21504
_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 0.75000 0.38027 0.00000 1.00000
  Pm2 Pm 0.75000 0.61973 0.61973 1.00000
  Pm3 Pm 0.75000 0.00000 0.38027 1.00000
  Pm4 Pm 0.25000 0.61973 0.00000 1.00000
  Pm5 Pm 0.25000 0.38027 0.38027 1.00000
  Pm6 Pm 0.25000 0.00000 0.61973 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.33333 0.66667 1.00000
  Si2 Si 0.50000 0.66667 0.33333 1.00000
  Si3 Si 0.00000 0.66667 0.33333 1.00000
  Si4 Si 0.50000 0.33333 0.66667 1.00000
  Si5 Si 0.75000 0.73593 0.00000 1.00000
  Si6 Si 0.75000 0.26407 0.26407 1.00000
  Si7 Si 0.75000 0.00000 0.73593 1.00000
  Si8 Si 0.25000 0.26407 0.00000 1.00000
  Si9 Si 0.25000 0.73593 0.73593 1.00000
  Si10 Si 0.25000 0.00000 0.26407 1.00000
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