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Al5Ru

Alexandria ALEX

Alex-ID: agm002252016 · 空间群: I4/mcm (#140)

基础信息

化学式
Al5Ru
Alex-ID
agm002252016
元素数
2
位点数
12
空间群
I4/mcm (#140)
晶系
tetragonal
体积
200.88
ų
晶胞参数 a
6.4067
Å
晶胞参数 b
6.4067
Å
晶胞参数 c
6.6510
Å
α 角
118.51
°
β 角
118.51
°
γ 角
90.35
°

组成

元素组成(原子分数)
组成信息
化学式
Al5Ru
Ru
2.00 · 16.7%
Al
10.00 · 83.3%

能量与稳定性

凸包上方能量
0.0508
eV/atom
形成能
-0.3322
eV/atom
校正后总能量
-59.9933
eV
原始总能量
-59.9933
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0230
eV
费米能级态密度
5.2251
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_36_spg140

分解产物

Al6Ru Al13Ru4

计算时间

2019-01-04 17:55:40

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: agm002252016).

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 agm002252016
data_agm002252016
_cell_length_a     6.40667
_cell_length_b     6.40666
_cell_length_c     6.65102
_cell_angle_alpha  118.51048
_cell_angle_beta   118.51039
_cell_angle_gamma  90.35483
_cell_volume       200.88194
_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 0.24984 0.25016 0.50000 1.00000
  Ru2 Ru 0.75014 0.74985 0.50000 1.00000
  Al1 Al 1.00000 0.00001 0.00000 1.00000
  Al2 Al 0.49999 0.50001 1.00000 1.00000
  Al3 Al 0.29990 0.79991 0.28913 1.00000
  Al4 Al 0.49154 0.29903 0.29025 1.00000
  Al5 Al 0.79903 0.99155 0.29025 1.00000
  Al6 Al 0.50845 0.70098 0.70975 1.00000
  Al7 Al 0.20096 0.00846 0.70975 1.00000
  Al8 Al 0.01074 0.51075 0.71152 1.00000
  Al9 Al 0.70009 0.20010 0.71087 1.00000
  Al10 Al 0.98925 0.48926 0.28848 1.00000
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