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PrAl3

Alexandria ALEX

Alex-ID: agm010201136 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
PrAl3
Alex-ID
agm010201136
元素数
2
位点数
16
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
339.17
ų
晶胞参数 a
6.3392
Å
晶胞参数 b
6.3392
Å
晶胞参数 c
9.7458
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
PrAl3
Pr
4.00 · 25.0%
Al
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0568
eV/atom
形成能
-0.3836
eV/atom
校正后总能量
-70.2205
eV
原始总能量
-70.2205
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
3.1905
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_5_spg194

分解产物

PrAl3

计算时间

2025-04-06 17:34:13

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: agm010201136).

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 agm010201136
data_agm010201136
_cell_length_a     6.33924
_cell_length_b     6.33924
_cell_length_c     9.74577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.17330
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.66667 0.33333 0.75000 1.00000
  Pr4 Pr 0.33333 0.66667 0.25000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.50000 0.00000 0.00000 1.00000
  Al5 Al 0.50000 0.00000 0.50000 1.00000
  Al6 Al 0.00000 0.50000 0.50000 1.00000
  Al7 Al 0.18830 0.81170 0.75000 1.00000
  Al8 Al 0.81170 0.18830 0.25000 1.00000
  Al9 Al 0.62340 0.81170 0.75000 1.00000
  Al10 Al 0.18830 0.37660 0.75000 1.00000
  Al11 Al 0.81170 0.62340 0.25000 1.00000
  Al12 Al 0.37660 0.18830 0.25000 1.00000
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