导航

HEAS Data Platform · 材料科学计算数据库

AsRu3

Alexandria ALEX

Alex-ID: agm005495405 · 空间群: P6_3/mmc (#194)

基础信息

化学式
AsRu3
Alex-ID
agm005495405
元素数
2
位点数
8
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
114.02
ų
晶胞参数 a
5.5774
Å
晶胞参数 b
5.5774
Å
晶胞参数 c
4.2323
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
AsRu3
As
2.00 · 25.0%
Ru
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.3655
eV/atom
形成能
0.2155
eV/atom
校正后总能量
-63.2302
eV
原始总能量
-63.2302
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
12.0760
总磁矩
0.0047
μB

其他信息

原型 ID

AB3_3_spg194

分解产物

As2Ru Ru

计算时间

2023-03-18 08:30:36.133111

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: agm005495405).

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 agm005495405
data_agm005495405
_cell_length_a     5.57742
_cell_length_b     5.57742
_cell_length_c     4.23227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       114.01729
_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
  As1 As 0.33333 0.66667 0.25000 1.00000
  As2 As 0.66667 0.33333 0.75000 1.00000
  Ru1 Ru 0.83112 0.66225 0.25000 1.00000
  Ru2 Ru 0.33775 0.16888 0.25000 1.00000
  Ru3 Ru 0.83112 0.16888 0.25000 1.00000
  Ru4 Ru 0.16888 0.33775 0.75000 1.00000
  Ru5 Ru 0.66225 0.83112 0.75000 1.00000
  Ru6 Ru 0.16888 0.83112 0.75000 1.00000
获取直接链接