导航

HEAS Data Platform · 材料科学计算数据库

Mn8Ni4Ru

Alexandria ALEX

Alex-ID: agm097906358 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式
Mn8Ni4Ru
Alex-ID
agm097906358
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
162.29
ų
晶胞参数 a
6.7294
Å
晶胞参数 b
4.0636
Å
晶胞参数 c
6.9984
Å
α 角
90.00
°
β 角
122.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Mn8Ni4Ru
Mn
8.00 · 61.5%
Ni
4.00 · 30.8%
Ru
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.2168
eV/atom
形成能
0.1510
eV/atom
校正后总能量
-103.8045
eV
原始总能量
-103.8045
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
12.9225
总磁矩
5.9795
μB

其他信息

原型 ID

AB4C8_1200_spg6

分解产物

Mn3Ni5 Mn MnRu3

计算时间

2025-06-16 20:00:33

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: agm097906358).

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 agm097906358
data_agm097906358
_cell_length_a     6.72937
_cell_length_b     4.06359
_cell_length_c     6.99843
_cell_angle_alpha  90.00000
_cell_angle_beta   122.00148
_cell_angle_gamma  90.00000
_cell_volume       162.29257
_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 0.76638 0.50000 0.10426 1.00000
  Mn2 Mn 0.38625 0.00000 0.17272 1.00000
  Mn3 Mn 0.49841 0.50000 0.66827 1.00000
  Mn4 Mn 0.64448 0.00000 0.59370 1.00000
  Mn5 Mn 0.20967 0.00000 0.43779 1.00000
  Mn6 Mn 0.80746 0.00000 0.32693 1.00000
  Mn7 Mn 0.49742 0.00000 0.88278 1.00000
  Mn8 Mn 0.06771 0.00000 0.73555 1.00000
  Ni1 Ni 0.19893 0.50000 0.23318 1.00000
  Ni2 Ni 0.31148 0.50000 0.94330 1.00000
  Ni3 Ni 0.62665 0.50000 0.37817 1.00000
  Ni4 Ni 0.06013 0.50000 0.52588 1.00000
  Ru1 Ru 0.92502 0.00000 0.99748 1.00000
获取直接链接