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Mn5Be2FeMo2

Alexandria ALEX

Alex-ID: agm005143753 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Mn5Be2FeMo2
Alex-ID
agm005143753
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
227.07
ų
晶胞参数 a
3.1067
Å
晶胞参数 b
8.5493
Å
晶胞参数 c
8.5493
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Mn5Be2FeMo2
Mn
10.00 · 50.0%
Be
4.00 · 20.0%
Fe
2.00 · 10.0%
Mo
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1857
eV/atom
形成能
0.0557
eV/atom
校正后总能量
-165.7361
eV
原始总能量
-165.7361
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
19.8991
总磁矩
14.0613
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Mn2Be Be2Fe Mn3FeMo2 Be2Mo

计算时间

2022-07-14 15:32:00.621053

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: agm005143753).

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 agm005143753
data_agm005143753
_cell_length_a     3.10667
_cell_length_b     8.54928
_cell_length_c     8.54928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.06739
_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 0.50000 0.20564 0.06548 1.00000
  Mn2 Mn 0.50000 0.79436 0.93452 1.00000
  Mn3 Mn 0.50000 0.06548 0.79436 1.00000
  Mn4 Mn 0.50000 0.70564 0.43452 1.00000
  Mn5 Mn 0.50000 0.93452 0.20564 1.00000
  Mn6 Mn 0.50000 0.29436 0.56548 1.00000
  Mn7 Mn 0.50000 0.56548 0.70564 1.00000
  Mn8 Mn 0.50000 0.43452 0.29436 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  Be1 Be 0.00000 0.12335 0.62335 1.00000
  Be2 Be 0.00000 0.87665 0.37665 1.00000
  Be3 Be 0.00000 0.62335 0.87665 1.00000
  Be4 Be 0.00000 0.37665 0.12335 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.67391 0.17391 1.00000
  Mo2 Mo 0.00000 0.32609 0.82609 1.00000
  Mo3 Mo 0.00000 0.17391 0.32609 1.00000
  Mo4 Mo 0.00000 0.82609 0.67391 1.00000
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