导航

HEAS Data Platform · 材料科学计算数据库

Ga2Fe6Co

Alexandria ALEX

Alex-ID: agm005690857 · 空间群: C2/m (#12)

基础信息

化学式
Ga2Fe6Co
Alex-ID
agm005690857
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
109.29
ų
晶胞参数 a
2.8474
Å
晶胞参数 b
6.3015
Å
晶胞参数 c
6.9808
Å
α 角
63.17
°
β 角
84.57
°
γ 角
77.89
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2Fe6Co
Ga
2.00 · 22.2%
Fe
6.00 · 66.7%
Co
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0958
eV/atom
形成能
-0.0370
eV/atom
校正后总能量
-64.2919
eV
原始总能量
-64.2919
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0158
eV
费米能级态密度
6.8927
总磁矩
14.7970
μB

其他信息

原型 ID

AB2C6_733_spg12

分解产物

GaFe3 GaFeCo2 Fe

计算时间

2023-07-07 01:25:13.776365

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: agm005690857).

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 agm005690857
data_agm005690857
_cell_length_a     2.84743
_cell_length_b     6.30148
_cell_length_c     6.98079
_cell_angle_alpha  63.17003
_cell_angle_beta   84.56785
_cell_angle_gamma  77.89265
_cell_volume       109.28645
_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 0.50000 0.84001 0.31998 1.00000
  Ga2 Ga 0.50000 0.15999 0.68002 1.00000
  Fe1 Fe 0.17164 0.82112 0.67582 1.00000
  Fe2 Fe 0.82836 0.17888 0.32418 1.00000
  Fe3 Fe 0.33252 0.33088 1.00000 1.00000
  Fe4 Fe 0.17164 0.49695 0.32418 1.00000
  Fe5 Fe 0.82836 0.50305 0.67582 1.00000
  Fe6 Fe 0.66748 0.66912 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
获取直接链接