Pa3GaFe

Alexandria ALEX

Alex-ID: agm003722166 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Pa3GaFe

Alex-ID

agm003722166

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

218.94

Å³

晶胞参数 a

4.8961

晶胞参数 b

6.6895

晶胞参数 c

6.6866

α 角

88.58

β 角

89.99

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

Pa3GaFe

6.00 · 60.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.1894

eV/atom

形成能

-0.1060

eV/atom

校正后总能量

-81.0362

原始总能量

-81.0362

电子结构

间接带隙

0.0000

直接带隙

0.0123

费米能级态密度

12.6447

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_2401_spg38

分解产物

Pa7Ga Pa2Fe PaGaFe

计算时间

2022-04-15 19:47:23.927009

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: agm003722166).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003722166
data_agm003722166
_cell_length_a     4.89610
_cell_length_b     6.68949
_cell_length_c     6.68663
_cell_angle_alpha  88.58218
_cell_angle_beta   89.99291
_cell_angle_gamma  90.00676
_cell_volume       218.93635
_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 0.54322 0.97148 0.56904 1.00000
  Pa2 Pa 0.54290 0.41572 0.12590 1.00000
  Pa3 Pa 0.04323 0.12462 0.41841 1.00000
  Pa4 Pa 0.04312 0.69150 0.85038 1.00000
  Pa5 Pa 0.54334 0.41649 0.57188 1.00000
  Pa6 Pa 0.54334 0.96920 0.12643 1.00000
  Ga1 Ga 0.04310 0.68982 0.35090 1.00000
  Ga2 Ga 0.04312 0.19107 0.85303 1.00000
  Fe1 Fe 0.54304 0.69405 0.84784 1.00000
  Fe2 Fe 0.04276 0.37931 0.16307 1.00000

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