导航

HEAS Data Platform · 材料科学计算数据库

MnIr3Ru

Alexandria ALEX

Alex-ID: agm005779646 · 空间群: C2/m (#12)

基础信息

化学式
MnIr3Ru
Alex-ID
agm005779646
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
139.59
ų
晶胞参数 a
3.8253
Å
晶胞参数 b
5.4048
Å
晶胞参数 c
7.1310
Å
α 角
79.77
°
β 角
105.56
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MnIr3Ru
Mn
2.00 · 20.0%
Ir
6.00 · 60.0%
Ru
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0649
eV/atom
形成能
-0.0804
eV/atom
校正后总能量
-90.8609
eV
原始总能量
-90.8609
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0064
eV
费米能级态密度
11.3966
总磁矩
3.7334
μB

其他信息

原型 ID

ABC3_4855_spg12

分解产物

MnIr3 IrRu Mn3Ir5

计算时间

2023-07-04 18:08:10.622283

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: agm005779646).

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 agm005779646
data_agm005779646
_cell_length_a     3.82529
_cell_length_b     5.40478
_cell_length_c     7.13095
_cell_angle_alpha  79.77163
_cell_angle_beta   105.55940
_cell_angle_gamma  89.99800
_cell_volume       139.59460
_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 0.21977 0.44760 0.47256 1.00000
  Mn2 Mn 0.82420 0.13084 0.68152 1.00000
  Ir1 Ir 0.02321 0.54124 0.07956 1.00000
  Ir2 Ir 0.41690 0.33442 0.86694 1.00000
  Ir3 Ir 0.62707 0.24403 0.28714 1.00000
  Ir4 Ir 0.02076 0.03721 0.07452 1.00000
  Ir5 Ir 0.22432 0.94453 0.48137 1.00000
  Ir6 Ir 0.81965 0.63391 0.67271 1.00000
  Ru1 Ru 0.42047 0.84154 0.87358 1.00000
  Ru2 Ru 0.62350 0.73690 0.28050 1.00000
获取直接链接