Mg2Ga6Fe

Alexandria ALEX

Alex-ID: agm097910071 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Mg2Ga6Fe

Alex-ID

agm097910071

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

167.73

Å³

晶胞参数 a

4.4888

晶胞参数 b

4.4888

晶胞参数 c

8.3247

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mg2Ga6Fe

2.00 · 22.2%

6.00 · 66.7%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1582

eV/atom

形成能

-0.0256

eV/atom

校正后总能量

-30.0579

原始总能量

-30.0579

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

3.5331

总磁矩

0.0007

μB

其他信息

原型 ID

AB2C6_6276_spg12

分解产物

Mg2Ga5 Ga3Fe MgGa

计算时间

2025-04-07 01:18:50

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: agm097910071).

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 agm097910071
data_agm097910071
_cell_length_a     4.48876
_cell_length_b     4.48876
_cell_length_c     8.32466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.73336
_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
  Mg1 Mg 0.00000 0.00000 0.76289 1.00000
  Mg2 Mg 0.00000 0.00000 0.23711 1.00000
  Ga1 Ga 0.50000 0.50000 0.78541 1.00000
  Ga2 Ga 0.50000 0.50000 0.21459 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
  Ga4 Ga 0.50000 0.00000 0.00000 1.00000
  Ga5 Ga 0.00000 0.50000 0.50000 1.00000
  Ga6 Ga 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000

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