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Al6Os5Ru

Alexandria ALEX

Alex-ID: agm065285697 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Al6Os5Ru
Alex-ID
agm065285697
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
164.28
ų
晶胞参数 a
6.7279
Å
晶胞参数 b
6.7279
Å
晶胞参数 c
6.0537
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.16
°

组成

元素组成（原子分数）
组成信息
化学式
Al6Os5Ru
Al
6.00 · 50.0%
Os
5.00 · 41.7%
Ru
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0254
eV/atom
形成能
-0.4373
eV/atom
校正后总能量
-93.1456
eV
原始总能量
-93.1456
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
12.1134
总磁矩
0.0001
μB

其他信息

原型 ID

AB5C6_169_spg2

分解产物

Al3Ru2 Al2Os Os

计算时间

2025-02-26 16:09:26

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: agm065285697).

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 agm065285697
data_agm065285697
_cell_length_a     6.72790
_cell_length_b     6.72790
_cell_length_c     6.05373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16329
_cell_volume       164.28470
_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
  Al1 Al 0.66582 0.33418 0.75023 1.00000
  Al2 Al 0.66582 0.33418 0.24977 1.00000
  Al3 Al 0.00000 0.00000 0.24757 1.00000
  Al4 Al 0.00000 0.00000 0.75243 1.00000
  Al5 Al 0.33418 0.66582 0.75023 1.00000
  Al6 Al 0.33418 0.66582 0.24977 1.00000
  Os1 Os 0.83322 0.16678 0.50000 1.00000
  Os2 Os 0.16765 0.83235 0.00000 1.00000
  Os3 Os 0.50000 0.50000 0.50000 1.00000
  Os4 Os 0.83235 0.16765 0.00000 1.00000
  Os5 Os 0.16678 0.83322 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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