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Rb2O

Alexandria ALEX

Alex-ID: agm073864751 · 空间群: P6_122 (#178)

Alexandria Database API

基础信息

化学式
Rb2O
Alex-ID
agm073864751
元素数
2
位点数
18
空间群
P6_122 (#178)
晶系
hexagonal
体积
705.00
ų
晶胞参数 a
7.9782
Å
晶胞参数 b
7.9782
Å
晶胞参数 c
12.7893
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
Rb2O
Rb
12.00 · 66.7%
O
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0463
eV/atom
形成能
-1.0966
eV/atom
校正后总能量
-61.0988
eV
原始总能量
-56.8851
eV

电子结构

间接带隙
0.1142
eV
直接带隙
0.1787
eV
费米能级态密度
14.6083
总磁矩
0.3303
μB

其他信息

原型 ID

AB2_9039_spg178

分解产物

Rb2O

计算时间

2025-02-02 22:40:53

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: agm073864751).

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 agm073864751
data_agm073864751
_cell_length_a     7.97823
_cell_length_b     7.97823
_cell_length_c     12.78933
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       705.00401
_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 0.12336 0.66285 0.71721 1.00000
  Rb2 Rb 0.33715 0.46051 0.05054 1.00000
  Rb3 Rb 0.53949 0.87664 0.38388 1.00000
  Rb4 Rb 0.87664 0.33715 0.21721 1.00000
  Rb5 Rb 0.66285 0.53949 0.55054 1.00000
  Rb6 Rb 0.46051 0.12336 0.88388 1.00000
  Rb7 Rb 0.46051 0.33715 0.28279 1.00000
  Rb8 Rb 0.66285 0.12336 0.61612 1.00000
  Rb9 Rb 0.87664 0.53949 0.94946 1.00000
  Rb10 Rb 0.53949 0.66285 0.78279 1.00000
  Rb11 Rb 0.33715 0.87664 0.11612 1.00000
  Rb12 Rb 0.12336 0.46051 0.44946 1.00000
  O1 O 0.56546 0.28273 0.08333 1.00000
  O2 O 0.71727 0.28273 0.41667 1.00000
  O3 O 0.71727 0.43454 0.75000 1.00000
  O4 O 0.43454 0.71727 0.58333 1.00000
  O5 O 0.28273 0.71727 0.91667 1.00000
  O6 O 0.28273 0.56546 0.25000 1.00000
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