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YScAl8Ru3

Alexandria ALEX

Alex-ID: agm010797877 · 空间群: Imm2 (#44)

基础信息

化学式
YScAl8Ru3
Alex-ID
agm010797877
元素数
4
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
214.01
ų
晶胞参数 a
6.9647
Å
晶胞参数 b
6.9647
Å
晶胞参数 c
6.9647
Å
α 角
137.10
°
β 角
98.71
°
γ 角
96.66
°

组成

元素组成(原子分数)
组成信息
化学式
YScAl8Ru3
Y
1.00 · 7.7%
Sc
1.00 · 7.7%
Al
8.00 · 61.5%
Ru
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.2201
eV/atom
形成能
-0.4550
eV/atom
校正后总能量
-76.5009
eV
原始总能量
-76.5009
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
5.2832
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D8_52_spg44

分解产物

Sc2Al3Ru Y3(Al3Ru)4 Al2Ru ScAl2

计算时间

2024-06-24 11:54:14.808242

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: agm010797877).

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 agm010797877
data_agm010797877
_cell_length_a     6.96470
_cell_length_b     6.96470
_cell_length_c     6.96470
_cell_angle_alpha  137.09796
_cell_angle_beta   98.70938
_cell_angle_gamma  96.66469
_cell_volume       214.00605
_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
  Y1 Y 0.00358 0.00000 0.00358 1.00000
  Sc1 Sc 0.61914 0.00000 0.61914 1.00000
  Al1 Al 0.21569 0.71915 0.49654 1.00000
  Al2 Al 0.77740 0.28085 0.49654 1.00000
  Al3 Al 0.76534 0.50000 0.26534 1.00000
  Al4 Al 0.26940 0.50000 0.76940 1.00000
  Al5 Al 0.48736 0.99289 0.00046 1.00000
  Al6 Al 0.48736 0.48690 0.49447 1.00000
  Al7 Al 0.00757 0.00711 0.49447 1.00000
  Al8 Al 0.00757 0.51310 0.00046 1.00000
  Ru1 Ru 0.66902 0.65961 0.00941 1.00000
  Ru2 Ru 0.34980 0.34039 0.00941 1.00000
  Ru3 Ru 0.34070 0.00000 0.34070 1.00000
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