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Al4CrRu5

Alexandria ALEX

Alex-ID: agm006113366 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Al4CrRu5
Alex-ID
agm006113366
元素数
3
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
134.70
ų
晶胞参数 a
2.9906
Å
晶胞参数 b
2.9906
Å
晶胞参数 c
15.0611
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Al4CrRu5
Al
4.00 · 40.0%
Cr
1.00 · 10.0%
Ru
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0209
eV/atom
形成能
-0.5365
eV/atom
校正后总能量
-76.3498
eV
原始总能量
-76.3498
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
9.2166
总磁矩
1.0645
μB

其他信息

原型 ID

AB4C5_22_spg123

分解产物

Al7CrRu8 Al2CrRu3

计算时间

2023-10-10 16:21:20

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: agm006113366).

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 agm006113366
data_agm006113366
_cell_length_a     2.99063
_cell_length_b     2.99063
_cell_length_c     15.06109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.70458
_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 0.00000 0.00000 0.20160 1.00000
  Al2 Al 0.00000 0.00000 0.39944 1.00000
  Al3 Al 0.00000 0.00000 0.60056 1.00000
  Al4 Al 0.00000 0.00000 0.79840 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.09752 1.00000
  Ru2 Ru 0.50000 0.50000 0.29863 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
  Ru4 Ru 0.50000 0.50000 0.70137 1.00000
  Ru5 Ru 0.50000 0.50000 0.90248 1.00000
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