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Zn6Ga8Fe

Alexandria ALEX

Alex-ID: agm072113628 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Zn6Ga8Fe
Alex-ID
agm072113628
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
253.71
ų
晶胞参数 a
6.3311
Å
晶胞参数 b
6.3311
Å
晶胞参数 c
6.3311
Å
α 角
89.34
°
β 角
89.34
°
γ 角
89.34
°

组成

元素组成（原子分数）
组成信息
化学式
Zn6Ga8Fe
Zn
6.00 · 40.0%
Ga
8.00 · 53.3%
Fe
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0674
eV/atom
形成能
0.0014
eV/atom
校正后总能量
-40.3456
eV
原始总能量
-40.3456
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1407
eV
费米能级态密度
4.8946
总磁矩
0.0006
μB

其他信息

原型 ID

AB6C8_3_spg148

分解产物

Zn2Ga7 Ga3Fe Zn

计算时间

2024-10-06 01:43:37.358120

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: agm072113628).

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 agm072113628
data_agm072113628
_cell_length_a     6.33106
_cell_length_b     6.33106
_cell_length_c     6.33106
_cell_angle_alpha  89.34116
_cell_angle_beta   89.34116
_cell_angle_gamma  89.34116
_cell_volume       253.71326
_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
  Zn1 Zn 0.19786 0.54271 0.48826 1.00000
  Zn2 Zn 0.48826 0.19786 0.54271 1.00000
  Zn3 Zn 0.54271 0.48826 0.19786 1.00000
  Zn4 Zn 0.80214 0.45729 0.51174 1.00000
  Zn5 Zn 0.51174 0.80214 0.45729 1.00000
  Zn6 Zn 0.45729 0.51174 0.80214 1.00000
  Ga1 Ga 0.21910 0.21910 0.21910 1.00000
  Ga2 Ga 0.78090 0.78090 0.78090 1.00000
  Ga3 Ga 0.83076 0.05419 0.34209 1.00000
  Ga4 Ga 0.34209 0.83076 0.05419 1.00000
  Ga5 Ga 0.05419 0.34209 0.83076 1.00000
  Ga6 Ga 0.16924 0.94581 0.65791 1.00000
  Ga7 Ga 0.65791 0.16924 0.94581 1.00000
  Ga8 Ga 0.94581 0.65791 0.16924 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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