导航

HEAS Data Platform · 材料科学计算数据库

Pa2GaFe2

Alexandria ALEX

Alex-ID: agm005904662 · 空间群: C2/c (#15)

基础信息

化学式
Pa2GaFe2
Alex-ID
agm005904662
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
180.10
ų
晶胞参数 a
5.6399
Å
晶胞参数 b
5.6399
Å
晶胞参数 c
7.0925
Å
α 角
93.49
°
β 角
113.20
°
γ 角
115.35
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2GaFe2
Pa
4.00 · 40.0%
Ga
2.00 · 20.0%
Fe
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1235
eV/atom
形成能
-0.2869
eV/atom
校正后总能量
-80.7732
eV
原始总能量
-80.7732
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
10.4787
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_1494_spg2

分解产物

PaGaFe PaFe

计算时间

2023-08-03 17:10:00.931115

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: agm005904662).

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 agm005904662
data_agm005904662
_cell_length_a     5.63991
_cell_length_b     5.63991
_cell_length_c     7.09249
_cell_angle_alpha  93.48813
_cell_angle_beta   113.19874
_cell_angle_gamma  115.34773
_cell_volume       180.10428
_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 0.38616 0.29582 0.16619 1.00000
  Pa2 Pa 0.12963 0.71997 0.33381 1.00000
  Pa3 Pa 0.61384 0.70418 0.83381 1.00000
  Pa4 Pa 0.87037 0.28003 0.66619 1.00000
  Ga1 Ga 0.66714 0.91714 0.25000 1.00000
  Ga2 Ga 0.33286 0.08286 0.75000 1.00000
  Fe1 Fe 0.84084 0.31476 0.08665 1.00000
  Fe2 Fe 0.22810 0.25419 0.41335 1.00000
  Fe3 Fe 0.15916 0.68524 0.91335 1.00000
  Fe4 Fe 0.77190 0.74581 0.58665 1.00000
获取直接链接