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Mn(GaFe3)2

Alexandria ALEX

Alex-ID: agm005754634 · 空间群: Immm (#71)

基础信息

化学式
Mn(GaFe3)2
Alex-ID
agm005754634
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
108.17
ų
晶胞参数 a
2.5515
Å
晶胞参数 b
6.8429
Å
晶胞参数 c
6.8429
Å
α 角
68.33
°
β 角
100.76
°
γ 角
100.76
°

组成

元素组成(原子分数)
组成信息
化学式
Mn(GaFe3)2
Mn
1.00 · 11.1%
Ga
2.00 · 22.2%
Fe
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0974
eV/atom
形成能
-0.0151
eV/atom
校正后总能量
-66.1400
eV
原始总能量
-66.1400
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
7.0405
总磁矩
10.3251
μB

其他信息

原型 ID

AB2C6_1056_spg71

分解产物

GaFe3 Mn

计算时间

2023-07-12 21:22:59.078365

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: agm005754634).

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 agm005754634
data_agm005754634
_cell_length_a     2.55147
_cell_length_b     6.84291
_cell_length_c     6.84291
_cell_angle_alpha  68.33326
_cell_angle_beta   100.76035
_cell_angle_gamma  100.76036
_cell_volume       108.16888
_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
  Mn1 Mn 0.55513 0.00001 0.00001 1.00000
  Ga1 Ga 0.88734 0.33189 0.33189 1.00000
  Ga2 Ga 0.22410 0.66812 0.66812 1.00000
  Fe1 Fe 0.21881 0.99910 0.32828 1.00000
  Fe2 Fe 0.89200 0.00089 0.67171 1.00000
  Fe3 Fe 0.89200 0.67171 0.00089 1.00000
  Fe4 Fe 0.55591 0.33148 0.66852 1.00000
  Fe5 Fe 0.55591 0.66852 0.33148 1.00000
  Fe6 Fe 0.21881 0.32828 0.99910 1.00000
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