导航

HEAS Data Platform · 材料科学计算数据库

Mn3Rh4

Alexandria ALEX

Alex-ID: agm005487993 · 空间群: I4/mmm (#139)

基础信息

化学式
Mn3Rh4
Alex-ID
agm005487993
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
94.65
ų
晶胞参数 a
12.4187
Å
晶胞参数 b
12.4187
Å
晶胞参数 c
12.4187
Å
α 角
167.16
°
β 角
167.16
°
γ 角
18.20
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3Rh4
Mn
3.00 · 42.9%
Rh
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1830
eV/atom
形成能
-0.0054
eV/atom
校正后总能量
-56.9521
eV
原始总能量
-56.9521
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
8.8084
总磁矩
7.8187
μB

其他信息

原型 ID

A3B4_126_spg139

分解产物

Mn3Rh13 MnRh

计算时间

2023-03-18 01:34:13.500764

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: agm005487993).

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 agm005487993
data_agm005487993
_cell_length_a     12.41873
_cell_length_b     12.41873
_cell_length_c     12.41873
_cell_angle_alpha  167.15534
_cell_angle_beta   167.15534
_cell_angle_gamma  18.20354
_cell_volume       94.64733
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.71727 0.71727 0.00000 1.00000
  Mn3 Mn 0.28273 0.28273 0.00000 1.00000
  Rh1 Rh 0.84908 0.84908 0.00000 1.00000
  Rh2 Rh 0.57016 0.57016 0.00000 1.00000
  Rh3 Rh 0.42984 0.42984 0.00000 1.00000
  Rh4 Rh 0.15092 0.15092 0.00000 1.00000
获取直接链接