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Pa5(AlGa)3

Alexandria ALEX

Alex-ID: agm005683986 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Pa5(AlGa)3
Alex-ID
agm005683986
元素数
3
位点数
11
空间群
P-62m (#189)
晶系
hexagonal
体积
241.28
ų
晶胞参数 a
3.0144
Å
晶胞参数 b
9.6138
Å
晶胞参数 c
9.6138
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
Pa5(AlGa)3
Pa
5.00 · 45.5%
Al
3.00 · 27.3%
Ga
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.5360
eV/atom
形成能
0.2565
eV/atom
校正后总能量
-64.9961
eV
原始总能量
-64.9961
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
17.2025
总磁矩
2.5023
μB

其他信息

原型 ID

A3B3C5_64_spg189

分解产物

Pa2Al3Ga Pa7Ga PaGa3

计算时间

2023-06-22 20:40:50.809787

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: agm005683986).

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 agm005683986
data_agm005683986
_cell_length_a     3.01436
_cell_length_b     9.61380
_cell_length_c     9.61380
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       241.27668
_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
  Pa1 Pa 0.50000 0.66667 0.33333 1.00000
  Pa2 Pa 0.50000 0.33333 0.66667 1.00000
  Pa3 Pa 0.50000 0.36128 1.00000 1.00000
  Pa4 Pa 0.50000 0.63872 0.63872 1.00000
  Pa5 Pa 0.50000 0.00000 0.36128 1.00000
  Al1 Al 0.50000 0.84606 1.00000 1.00000
  Al2 Al 0.50000 0.15394 0.15394 1.00000
  Al3 Al 0.50000 0.00000 0.84606 1.00000
  Ga1 Ga 0.00000 0.62836 1.00000 1.00000
  Ga2 Ga 1.00000 0.00000 0.62836 1.00000
  Ga3 Ga 0.00000 0.37164 0.37164 1.00000
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