MnFe2Co3

Alexandria ALEX

Alex-ID: agm014350082 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

MnFe2Co3

Alex-ID

agm014350082

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

139.49

Å³

晶胞参数 a

6.9879

晶胞参数 b

6.9879

晶胞参数 c

6.9879

α 角

146.41

β 角

131.78

γ 角

60.05

组成

元素组成（原子分数）

组成信息

化学式

MnFe2Co3

2.00 · 16.7%

4.00 · 33.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0017

eV/atom

形成能

-0.0479

eV/atom

校正后总能量

-95.5076

原始总能量

-95.5076

电子结构

间接带隙

0.0000

直接带隙

0.0106

费米能级态密度

3.0488

总磁矩

27.3435

μB

其他信息

原型 ID

AB2C3_4637_spg74

分解产物

MnFe2Co3

计算时间

2025-04-15 07:01:03

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: agm014350082).

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 agm014350082
data_agm014350082
_cell_length_a     6.98794
_cell_length_b     6.98794
_cell_length_c     6.98794
_cell_angle_alpha  146.41126
_cell_angle_beta   131.77672
_cell_angle_gamma  60.04898
_cell_volume       139.49055
_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 0.08256 0.83256 0.25000 1.00000
  Mn2 Mn 0.91744 0.16744 0.75000 1.00000
  Fe1 Fe 0.41656 0.16656 0.25000 1.00000
  Fe2 Fe 0.75103 0.50103 0.25000 1.00000
  Fe3 Fe 0.58344 0.83344 0.75000 1.00000
  Fe4 Fe 0.24897 0.49897 0.75000 1.00000
  Co1 Co 0.17067 0.66535 0.50532 1.00000
  Co2 Co 0.33996 0.33465 0.00532 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Co4 Co 0.82933 0.33465 0.49468 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  Co6 Co 0.66004 0.66535 0.99468 1.00000

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