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Mn5AlRh6

Alexandria ALEX

Alex-ID: agm006114589 · 空间群: Immm (#71)

基础信息

化学式
Mn5AlRh6
Alex-ID
agm006114589
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
166.94
ų
晶胞参数 a
4.2860
Å
晶胞参数 b
7.4214
Å
晶胞参数 c
7.4214
Å
α 角
119.98
°
β 角
106.78
°
γ 角
106.78
°

组成

元素组成(原子分数)
组成信息
化学式
Mn5AlRh6
Mn
5.00 · 41.7%
Rh
6.00 · 50.0%
Al
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0289
eV/atom
形成能
-0.3427
eV/atom
校正后总能量
-97.8139
eV
原始总能量
-97.8139
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
9.0738
总磁矩
20.3322
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

MnAlRh2 MnRh

计算时间

2023-08-17 15:00:53.798400

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: agm006114589).

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 agm006114589
data_agm006114589
_cell_length_a     4.28599
_cell_length_b     7.42137
_cell_length_c     7.42138
_cell_angle_alpha  119.98327
_cell_angle_beta   106.78386
_cell_angle_gamma  106.78386
_cell_volume       166.94284
_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 0.16578 0.83422 1.00000
  Mn2 Mn 0.00000 0.33431 0.66569 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Mn4 Mn 1.00000 0.66569 0.33431 1.00000
  Mn5 Mn 0.50000 0.83422 0.16578 1.00000
  Rh1 Rh 0.24882 0.08197 0.41566 1.00000
  Rh2 Rh 0.75118 0.58434 0.91803 1.00000
  Rh3 Rh 0.74829 0.24830 0.24830 1.00000
  Rh4 Rh 0.25171 0.75170 0.75170 1.00000
  Rh5 Rh 0.24882 0.41566 0.08197 1.00000
  Rh6 Rh 0.75118 0.91803 0.58434 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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