导航

HEAS Data Platform · 材料科学计算数据库

Pa2AlGe

Alexandria ALEX

Alex-ID: agm003636447 · 空间群: Imma (#74)

基础信息

化学式
Pa2AlGe
Alex-ID
agm003636447
元素数
3
位点数
8
空间群
Imma (#74)
晶系
orthorhombic
体积
171.40
ų
晶胞参数 a
6.2564
Å
晶胞参数 b
6.1812
Å
晶胞参数 c
6.1812
Å
α 角
62.99
°
β 角
59.60
°
γ 角
59.60
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2AlGe
Pa
4.00 · 50.0%
Al
2.00 · 25.0%
Ge
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1540
eV/atom
形成能
-0.2555
eV/atom
校正后总能量
-56.7646
eV
原始总能量
-56.7646
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
14.3498
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2_283_spg74

分解产物

Pa7Ge Pa5Ge4 PaAl2

计算时间

2022-04-14 02:56:00.906540

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: agm003636447).

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 agm003636447
data_agm003636447
_cell_length_a     6.25644
_cell_length_b     6.18120
_cell_length_c     6.18120
_cell_angle_alpha  62.98505
_cell_angle_beta   59.59648
_cell_angle_gamma  59.59648
_cell_volume       171.39569
_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 0.22343 0.27657 0.77657 1.00000
  Pa2 Pa 0.27657 0.72343 0.22343 1.00000
  Pa3 Pa 0.77657 0.72343 0.22343 1.00000
  Pa4 Pa 0.72343 0.27657 0.77657 1.00000
  Al1 Al 0.25000 0.20650 0.29350 1.00000
  Al2 Al 0.75000 0.79350 0.70650 1.00000
  Ge1 Ge 0.75000 0.20667 0.29333 1.00000
  Ge2 Ge 0.25000 0.79333 0.70667 1.00000
获取直接链接