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Mn6Fe5Ru

Alexandria ALEX

Alex-ID: agm006136368 · 空间群: Cmmm (#65)

基础信息

化学式
Mn6Fe5Ru
Alex-ID
agm006136368
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
138.12
ų
晶胞参数 a
4.0046
Å
晶胞参数 b
5.7410
Å
晶胞参数 c
6.3312
Å
α 角
90.00
°
β 角
108.39
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn6Fe5Ru
Ru
1.00 · 8.3%
Mn
6.00 · 50.0%
Fe
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1317
eV/atom
形成能
0.1314
eV/atom
校正后总能量
-105.0304
eV
原始总能量
-105.0304
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
16.5988
总磁矩
18.7219
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Mn Fe MnRu3

计算时间

2023-09-01 09:22:54.977948

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: agm006136368).

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 agm006136368
data_agm006136368
_cell_length_a     4.00455
_cell_length_b     5.74104
_cell_length_c     6.33116
_cell_angle_alpha  90.00002
_cell_angle_beta   108.39278
_cell_angle_gamma  89.99995
_cell_volume       138.11976
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.82934 0.74693 0.65839 1.00000
  Mn2 Mn 0.82935 0.25306 0.65840 1.00000
  Mn3 Mn 0.50000 0.26198 0.99999 1.00000
  Mn4 Mn 0.50000 0.73802 0.00001 1.00000
  Mn5 Mn 0.17065 0.74694 0.34160 1.00000
  Mn6 Mn 0.17066 0.25307 0.34161 1.00000
  Fe1 Fe 0.66578 0.50000 0.33195 1.00000
  Fe2 Fe 0.33477 0.99999 0.66924 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.66523 0.00001 0.33076 1.00000
  Fe5 Fe 0.33422 0.50001 0.66805 1.00000
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