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Mn3Rh13

Alexandria ALEX

Alex-ID: agm007793370 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
Mn3Rh13
Alex-ID
agm007793370
元素数
2
位点数
16
空间群
P-6m2 (#187)
晶系
hexagonal
体积
223.54
ų
晶胞参数 a
5.4134
Å
晶胞参数 b
5.4134
Å
晶胞参数 c
8.8081
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Mn3Rh13
Mn
3.00 · 18.8%
Rh
13.00 · 81.3%

能量与稳定性

凸包上方能量
0.0225
eV/atom
形成能
-0.0777
eV/atom
校正后总能量
-124.3211
eV
原始总能量
-124.3211
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0114
eV
费米能级态密度
21.6364
总磁矩
7.9891
μB

其他信息

原型 ID

A3B13_9_spg38

分解产物

Mn3Rh13

计算时间

2024-11-10 10:09:29.654589

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: agm007793370).

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 agm007793370
data_agm007793370
_cell_length_a     5.41337
_cell_length_b     5.41337
_cell_length_c     8.80813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.53717
_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 0.66667 0.33333 0.25200 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.66667 0.33333 0.74800 1.00000
  Rh1 Rh 0.66749 0.83375 0.25138 1.00000
  Rh2 Rh 0.16625 0.83375 0.25138 1.00000
  Rh3 Rh 0.16625 0.33251 0.25138 1.00000
  Rh4 Rh 0.50107 0.00213 0.50000 1.00000
  Rh5 Rh 0.99787 0.49893 0.50000 1.00000
  Rh6 Rh 0.50107 0.49893 0.50000 1.00000
  Rh7 Rh 0.66749 0.83375 0.74862 1.00000
  Rh8 Rh 0.16625 0.83375 0.74862 1.00000
  Rh9 Rh 0.16625 0.33251 0.74862 1.00000
  Rh10 Rh 0.83232 0.16768 0.00000 1.00000
  Rh11 Rh 0.33537 0.16768 0.00000 1.00000
  Rh12 Rh 0.83232 0.66463 0.00000 1.00000
  Rh13 Rh 0.33333 0.66667 0.00000 1.00000
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