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Al5SiRu6

Alexandria ALEX

Alex-ID: agm006072575 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Al5SiRu6
Alex-ID
agm006072575
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
160.39
ų
晶胞参数 a
4.2296
Å
晶胞参数 b
5.9784
Å
晶胞参数 c
6.6862
Å
α 角
90.00
°
β 角
71.56
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Al5SiRu6
Ru
6.00 · 50.0%
Si
1.00 · 8.3%
Al
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0154
eV/atom
形成能
-0.6927
eV/atom
校正后总能量
-88.1180
eV
原始总能量
-88.1180
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.5494
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_95_spg12

分解产物

Al2SiRu3 Al7SiRu8

计算时间

2023-08-17 03:00:41.754145

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: agm006072575).

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 agm006072575
data_agm006072575
_cell_length_a     4.22958
_cell_length_b     5.97837
_cell_length_c     6.68622
_cell_angle_alpha  90.00000
_cell_angle_beta   71.56126
_cell_angle_gamma  89.99999
_cell_volume       160.38826
_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
  Ru1 Ru 0.83716 0.75250 0.32567 1.00000
  Ru2 Ru 0.83716 0.24750 0.32567 1.00000
  Ru3 Ru 0.50000 0.24051 0.00000 1.00000
  Ru4 Ru 0.50000 0.75949 1.00000 1.00000
  Ru5 Ru 0.16284 0.75250 0.67433 1.00000
  Ru6 Ru 0.16284 0.24750 0.67433 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.66711 0.50000 0.66577 1.00000
  Al2 Al 0.32891 0.00000 0.34218 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.67109 1.00000 0.65782 1.00000
  Al5 Al 0.33289 0.50000 0.33423 1.00000
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