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Ir6Ru5

Alexandria ALEX

Alex-ID: agm003292736 · 空间群: Cmmm (#65)

基础信息

化学式
Ir6Ru5
Alex-ID
agm003292736
元素数
2
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
165.93
ų
晶胞参数 a
3.8055
Å
晶胞参数 b
6.0462
Å
晶胞参数 c
8.4955
Å
α 角
81.90
°
β 角
63.41
°
γ 角
71.67
°

组成

元素组成(原子分数)
组成信息
化学式
Ir6Ru5
Ir
6.00 · 54.5%
Ru
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2147
eV/atom
形成能
0.1622
eV/atom
校正后总能量
-97.7608
eV
原始总能量
-97.7608
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0191
eV
费米能级态密度
11.1196
总磁矩
0.0000
μB

其他信息

原型 ID

A5B6_85_spg65

分解产物

IrRu Ir4Ru

计算时间

2022-01-17 09:53:57.907937

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: agm003292736).

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 agm003292736
data_agm003292736
_cell_length_a     3.80552
_cell_length_b     6.04624
_cell_length_c     8.49552
_cell_angle_alpha  81.90281
_cell_angle_beta   63.41110
_cell_angle_gamma  71.66571
_cell_volume       165.92740
_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
  Ir1 Ir 0.74929 0.99996 0.75087 1.00000
  Ir2 Ir 0.25071 0.00004 0.24913 1.00000
  Ir3 Ir 0.41394 0.66910 0.75149 1.00000
  Ir4 Ir 0.91681 0.66912 0.24850 1.00000
  Ir5 Ir 0.58606 0.33090 0.24851 1.00000
  Ir6 Ir 0.08319 0.33088 0.75150 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.32955 0.34013 0.00003 1.00000
  Ru3 Ru 0.67045 0.65987 0.99997 1.00000
  Ru4 Ru 0.16883 0.66236 0.50001 1.00000
  Ru5 Ru 0.83117 0.33764 0.49999 1.00000
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