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Mn4Ga3Fe4

Alexandria ALEX

Alex-ID: agm005708416 · 空间群: Cmmm (#65)

基础信息

化学式
Mn4Ga3Fe4
Alex-ID
agm005708416
元素数
3
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
134.33
ų
晶胞参数 a
2.5610
Å
晶胞参数 b
3.9419
Å
晶胞参数 c
13.4516
Å
α 角
81.57
°
β 角
90.11
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn4Ga3Fe4
Mn
4.00 · 36.4%
Ga
3.00 · 27.3%
Fe
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1228
eV/atom
形成能
0.0172
eV/atom
校正后总能量
-79.4280
eV
原始总能量
-79.4280
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
8.7711
总磁矩
1.8693
μB

其他信息

原型 ID

A3B4C4_111_spg12

分解产物

GaFe3 Ga3Fe Mn

计算时间

2023-06-30 01:40:35.713202

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: agm005708416).

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 agm005708416
data_agm005708416
_cell_length_a     2.56102
_cell_length_b     3.94186
_cell_length_c     13.45156
_cell_angle_alpha  81.56736
_cell_angle_beta   90.11251
_cell_angle_gamma  89.99996
_cell_volume       134.32748
_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 0.49896 0.55019 0.89870 1.00000
  Mn2 Mn 0.50101 0.44984 0.10130 1.00000
  Mn3 Mn 0.99932 0.27518 0.44960 1.00000
  Mn4 Mn 0.00065 0.72484 0.55040 1.00000
  Ga1 Ga 0.99938 0.10627 0.78697 1.00000
  Ga2 Ga 0.00059 0.89375 0.21303 1.00000
  Ga3 Ga 0.99999 0.00001 0.00000 1.00000
  Fe1 Fe 0.49893 0.64325 0.71305 1.00000
  Fe2 Fe 0.50158 0.19608 0.60753 1.00000
  Fe3 Fe 0.49839 0.80395 0.39247 1.00000
  Fe4 Fe 0.50104 0.35678 0.28695 1.00000
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