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Al6OsRu5

Alexandria ALEX

Alex-ID: agm063348367 · 空间群: Immm (#71)

基础信息

化学式
Al6OsRu5
Alex-ID
agm063348367
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
163.09
ų
晶胞参数 a
7.3628
Å
晶胞参数 b
7.3628
Å
晶胞参数 c
7.3628
Å
α 角
146.40
°
β 角
131.83
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
Al6OsRu5
Al
6.00 · 50.0%
Os
1.00 · 8.3%
Ru
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0003
eV/atom
形成能
-0.6198
eV/atom
校正后总能量
-87.5197
eV
原始总能量
-87.5197
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
11.2564
总磁矩
0.0001
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Al3Ru2 Os AlRu

计算时间

2025-01-02 03:37:23

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: agm063348367).

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 agm063348367
data_agm063348367
_cell_length_a     7.36284
_cell_length_b     7.36284
_cell_length_c     7.36284
_cell_angle_alpha  146.39929
_cell_angle_beta   131.82741
_cell_angle_gamma  60.01301
_cell_volume       163.09208
_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 0.91614 0.66721 0.24894 1.00000
  Al2 Al 0.41827 0.66721 0.75106 1.00000
  Al3 Al 0.74782 0.00000 0.74782 1.00000
  Al4 Al 0.25218 0.00000 0.25218 1.00000
  Al5 Al 0.58173 0.33279 0.24894 1.00000
  Al6 Al 0.08386 0.33279 0.75106 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.83439 0.83439 0.00000 1.00000
  Ru2 Ru 0.66725 0.16725 0.50000 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ru4 Ru 0.33275 0.83275 0.50000 1.00000
  Ru5 Ru 0.16561 0.16561 0.00000 1.00000
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