导航

HEAS Data Platform · 材料科学计算数据库

Os3Ru

Alexandria ALEX

Alex-ID: agm005489482 · 空间群: I4/mmm (#139)

基础信息

化学式
Os3Ru
Alex-ID
agm005489482
元素数
2
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
113.91
ų
晶胞参数 a
8.1640
Å
晶胞参数 b
8.1640
Å
晶胞参数 c
8.1640
Å
α 角
152.75
°
β 角
152.75
°
γ 角
38.93
°

组成

元素组成(原子分数)
组成信息
化学式
Os3Ru
Os
6.00 · 75.0%
Ru
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1474
eV/atom
形成能
0.1316
eV/atom
校正后总能量
-84.8775
eV
原始总能量
-84.8775
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
9.4462
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_6_spg139

分解产物

Os5Ru Os2Ru

计算时间

2023-03-19 03:45:04.967610

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: agm005489482).

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 agm005489482
data_agm005489482
_cell_length_a     8.16401
_cell_length_b     8.16401
_cell_length_c     8.16401
_cell_angle_alpha  152.74563
_cell_angle_beta   152.74563
_cell_angle_gamma  38.92543
_cell_volume       113.91455
_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
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.12606 0.12606 0.00000 1.00000
  Os3 Os 0.87394 0.87394 0.00000 1.00000
  Os4 Os 0.75000 0.25000 0.50000 1.00000
  Os5 Os 0.25000 0.75000 0.50000 1.00000
  Os6 Os 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.37599 0.37599 0.00000 1.00000
  Ru2 Ru 0.62401 0.62401 0.00000 1.00000
获取直接链接