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Ga4Fe3

Alexandria ALEX

Alex-ID: agm005288362 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ga4Fe3
Alex-ID
agm005288362
元素数
2
位点数
21
空间群
C2/m (#12)
晶系
monoclinic
体积
288.95
ų
晶胞参数 a
6.3207
Å
晶胞参数 b
6.3207
Å
晶胞参数 c
7.8113
Å
α 角
77.25
°
β 角
77.25
°
γ 角
74.50
°

组成

元素组成（原子分数）
组成信息
化学式
Ga4Fe3
Ga
12.00 · 57.1%
Fe
9.00 · 42.9%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-0.1771
eV/atom
校正后总能量
-116.2352
eV
原始总能量
-116.2352
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0173
eV
费米能级态密度
11.6555
总磁矩
16.5236
μB

其他信息

原型 ID

A3B4_60_spg12

分解产物

GaFe3 Ga3Fe

计算时间

2023-05-08 15:20:39.812687

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: agm005288362).

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 agm005288362
data_agm005288362
_cell_length_a     6.32074
_cell_length_b     6.32074
_cell_length_c     7.81132
_cell_angle_alpha  77.25490
_cell_angle_beta   77.25490
_cell_angle_gamma  74.50312
_cell_volume       288.94877
_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
  Ga1 Ga 0.73111 0.73111 0.08295 1.00000
  Ga2 Ga 0.26889 0.26889 0.91705 1.00000
  Ga3 Ga 0.95841 0.95841 0.34727 1.00000
  Ga4 Ga 0.04159 0.04159 0.65273 1.00000
  Ga5 Ga 0.59418 0.18993 0.15140 1.00000
  Ga6 Ga 0.18993 0.59418 0.15140 1.00000
  Ga7 Ga 0.40582 0.81007 0.84860 1.00000
  Ga8 Ga 0.81007 0.40582 0.84860 1.00000
  Ga9 Ga 0.83312 0.46213 0.45066 1.00000
  Ga10 Ga 0.46213 0.83312 0.45066 1.00000
  Ga11 Ga 0.16688 0.53787 0.54934 1.00000
  Ga12 Ga 0.53787 0.16688 0.54934 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50714 0.50714 0.30962 1.00000
  Fe3 Fe 0.49286 0.49286 0.69038 1.00000
  Fe4 Fe 0.77675 0.77675 0.63998 1.00000
  Fe5 Fe 0.22325 0.22325 0.36002 1.00000
  Fe6 Fe 0.06604 0.66301 0.84755 1.00000
  Fe7 Fe 0.66301 0.06604 0.84755 1.00000
  Fe8 Fe 0.93396 0.33699 0.15245 1.00000
  Fe9 Fe 0.33699 0.93396 0.15245 1.00000
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