导航

HEAS Data Platform · 材料科学计算数据库

Rb6H8Os

Alexandria ALEX

Alex-ID: agm072098960 · 空间群: R-3 (#148)

基础信息

化学式
Rb6H8Os
Alex-ID
agm072098960
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
316.64
ų
晶胞参数 a
7.0647
Å
晶胞参数 b
7.0647
Å
晶胞参数 c
7.0647
Å
α 角
73.63
°
β 角
73.63
°
γ 角
73.63
°

组成

元素组成(原子分数)
组成信息
化学式
Rb6H8Os
Rb
6.00 · 40.0%
H
8.00 · 53.3%
Os
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0973
eV/atom
形成能
-0.1740
eV/atom
校正后总能量
-45.5625
eV
原始总能量
-45.5625
eV

电子结构

间接带隙
1.5646
eV
直接带隙
1.5646
eV
费米能级态密度
-0.0001
总磁矩
0.1724
μB

其他信息

原型 ID

AB6C8_46_spg148

分解产物

Rb3H7Os Rb RbH

计算时间

2024-10-06 11:00:54.901408

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: agm072098960).

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 agm072098960
data_agm072098960
_cell_length_a     7.06467
_cell_length_b     7.06467
_cell_length_c     7.06467
_cell_angle_alpha  73.62833
_cell_angle_beta   73.62833
_cell_angle_gamma  73.62833
_cell_volume       316.63709
_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
  Rb1 Rb 0.26897 0.94686 0.52382 1.00000
  Rb2 Rb 0.94686 0.52382 0.26897 1.00000
  Rb3 Rb 0.52382 0.26897 0.94686 1.00000
  Rb4 Rb 0.73103 0.05314 0.47618 1.00000
  Rb5 Rb 0.05314 0.47618 0.73103 1.00000
  Rb6 Rb 0.47618 0.73103 0.05314 1.00000
  H1 H 0.64165 0.64165 0.64165 1.00000
  H2 H 0.35835 0.35835 0.35835 1.00000
  H3 H 0.92182 0.11339 0.77065 1.00000
  H4 H 0.11339 0.77065 0.92182 1.00000
  H5 H 0.77065 0.92182 0.11339 1.00000
  H6 H 0.07818 0.88661 0.22935 1.00000
  H7 H 0.88661 0.22935 0.07818 1.00000
  H8 H 0.22935 0.07818 0.88661 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
获取直接链接