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Mn2SnGeRh4

Alexandria ALEX

Alex-ID: agm032182746 · 空间群: R-3m (#166)

基础信息

化学式
Mn2SnGeRh4
Alex-ID
agm032182746
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
118.57
ų
晶胞参数 a
7.5767
Å
晶胞参数 b
7.5767
Å
晶胞参数 c
7.5767
Å
α 角
33.59
°
β 角
33.59
°
γ 角
33.59
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2SnGeRh4
Mn
2.00 · 25.0%
Sn
1.00 · 12.5%
Ge
1.00 · 12.5%
Rh
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0130
eV/atom
形成能
-0.4298
eV/atom
校正后总能量
-59.8032
eV
原始总能量
-59.8032
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
4.4598
总磁矩
9.5869
μB

其他信息

原型 ID

ABC2D4_367_spg23

分解产物

Mn4Sn3GeRh8 MnGeRh2

计算时间

2024-09-04 21:37:35.987341

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: agm032182746).

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 agm032182746
data_agm032182746
_cell_length_a     7.57667
_cell_length_b     7.57667
_cell_length_c     7.57667
_cell_angle_alpha  33.58806
_cell_angle_beta   33.58806
_cell_angle_gamma  33.58806
_cell_volume       118.57484
_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 0.75008 0.75008 0.75008 1.00000
  Mn2 Mn 0.24992 0.24992 0.24992 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.37931 0.37931 0.37931 1.00000
  Rh2 Rh 0.87165 0.87165 0.87165 1.00000
  Rh3 Rh 0.12835 0.12835 0.12835 1.00000
  Rh4 Rh 0.62069 0.62069 0.62069 1.00000
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