MnGa2Fe3

Alexandria ALEX

Alex-ID: agm005697252 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

MnGa2Fe3

Alex-ID

agm005697252

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

301.01

Å³

晶胞参数 a

8.1747

晶胞参数 b

8.2013

晶胞参数 c

6.5975

α 角

71.78

β 角

51.72

γ 角

60.11

组成

元素组成（原子分数）

组成信息

化学式

MnGa2Fe3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0566

eV/atom

形成能

-0.0764

eV/atom

校正后总能量

-164.2984

原始总能量

-164.2984

电子结构

间接带隙

0.0000

直接带隙

0.0202

费米能级态密度

10.4018

总磁矩

36.2676

μB

其他信息

原型 ID

AB2C3_2344_spg15

分解产物

GaFe3 Ga3Fe Mn

计算时间

2023-08-22 21:08:29.106637

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: agm005697252).

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 agm005697252
data_agm005697252
_cell_length_a     8.17471
_cell_length_b     8.20128
_cell_length_c     6.59753
_cell_angle_alpha  71.78218
_cell_angle_beta   51.71829
_cell_angle_gamma  60.10709
_cell_volume       301.01068
_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 0.54540 0.83216 0.57384 1.00000
  Mn2 Mn 0.20460 0.66784 0.92616 1.00000
  Mn3 Mn 0.95139 0.16784 0.42616 1.00000
  Mn4 Mn 0.79861 0.33216 0.07384 1.00000
  Ga1 Ga 0.87467 0.50578 0.25066 1.00000
  Ga2 Ga 0.11889 0.00578 0.75066 1.00000
  Ga3 Ga 0.87533 0.99422 0.24934 1.00000
  Ga4 Ga 0.63111 0.49422 0.74934 1.00000
  Ga5 Ga 0.37677 0.99857 0.25272 1.00000
  Ga6 Ga 0.62806 0.00143 0.74728 1.00000
  Ga7 Ga 0.37323 0.50143 0.24728 1.00000
  Ga8 Ga 0.12194 0.49857 0.75272 1.00000
  Fe1 Fe 0.29644 0.83724 0.07651 1.00000
  Fe2 Fe 0.21018 0.16276 0.92349 1.00000
  Fe3 Fe 0.79499 0.83543 0.06713 1.00000
  Fe4 Fe 0.69756 0.16457 0.93287 1.00000
  Fe5 Fe 0.45356 0.66276 0.42349 1.00000
  Fe6 Fe 0.53982 0.33724 0.57651 1.00000
  Fe7 Fe 0.95501 0.66457 0.43287 1.00000
  Fe8 Fe 0.45177 0.17166 0.42773 1.00000
  Fe9 Fe 0.69884 0.67166 0.92773 1.00000
  Fe10 Fe 0.29823 0.32834 0.07227 1.00000
  Fe11 Fe 0.05116 0.82834 0.57227 1.00000
  Fe12 Fe 0.05244 0.33543 0.56713 1.00000

获取直接链接