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PrAlGa2

Alexandria ALEX

Alex-ID: agm013663352 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
PrAlGa2
Alex-ID
agm013663352
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
341.90
ų
晶胞参数 a
4.2365
Å
晶胞参数 b
7.2301
Å
晶胞参数 c
11.1622
Å
α 角
90.00
°
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
PrAlGa2
Pr
4.00 · 25.0%
Al
4.00 · 25.0%
Ga
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5541
eV/atom
校正后总能量
-67.2364
eV
原始总能量
-67.2364
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0581
eV
费米能级态密度
3.9536
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7729_spg62

分解产物

PrAlGa2

计算时间

2024-12-04 18:53:59

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: agm013663352).

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 agm013663352
data_agm013663352
_cell_length_a     4.23649
_cell_length_b     7.23010
_cell_length_c     11.16222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.90160
_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 0.75000 0.35381 0.85546 1.00000
  Pr2 Pr 0.25000 0.64619 0.14454 1.00000
  Pr3 Pr 0.75000 0.85381 0.64454 1.00000
  Pr4 Pr 0.25000 0.14619 0.35546 1.00000
  Al1 Al 0.75000 0.34484 0.56008 1.00000
  Al2 Al 0.25000 0.65516 0.43992 1.00000
  Al3 Al 0.75000 0.84484 0.93992 1.00000
  Al4 Al 0.25000 0.15516 0.06008 1.00000
  Ga1 Ga 0.25000 0.02639 0.84233 1.00000
  Ga2 Ga 0.75000 0.97361 0.15767 1.00000
  Ga3 Ga 0.25000 0.52639 0.65767 1.00000
  Ga4 Ga 0.75000 0.47361 0.34233 1.00000
  Ga5 Ga 0.25000 0.16770 0.63705 1.00000
  Ga6 Ga 0.75000 0.83230 0.36295 1.00000
  Ga7 Ga 0.25000 0.66770 0.86295 1.00000
  Ga8 Ga 0.75000 0.33230 0.13705 1.00000
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