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Rb2BrO3

Alexandria ALEX

Alex-ID: agm003427810 · 空间群: Fmmm (#69)

基础信息

化学式
Rb2BrO3
Alex-ID
agm003427810
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
347.12
ų
晶胞参数 a
7.4894
Å
晶胞参数 b
7.4894
Å
晶胞参数 c
7.9331
Å
α 角
105.66
°
β 角
105.66
°
γ 角
115.36
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2BrO3
Rb
4.00 · 33.3%
Br
2.00 · 16.7%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.3856
eV/atom
形成能
-0.9944
eV/atom
校正后总能量
-48.8981
eV
原始总能量
-44.6844
eV

电子结构

间接带隙
0.2882
eV
直接带隙
0.3726
eV
费米能级态密度
0.9062
总磁矩
2.0901
μB

其他信息

原型 ID

AB2C3_962_spg69

分解产物

Rb2BrO2 RbBr RbO4

计算时间

2022-02-13 20:25:01.113517

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: agm003427810).

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 agm003427810
data_agm003427810
_cell_length_a     7.48941
_cell_length_b     7.48941
_cell_length_c     7.93306
_cell_angle_alpha  105.65665
_cell_angle_beta   105.65665
_cell_angle_gamma  115.35868
_cell_volume       347.11699
_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 0.25000 0.75000 0.50000 1.00000
  Rb2 Rb 0.73115 0.73115 1.00000 1.00000
  Rb3 Rb 0.75000 0.25000 0.50000 1.00000
  Rb4 Rb 0.26885 0.26885 0.00000 1.00000
  Br1 Br 0.72787 0.72787 0.45575 1.00000
  Br2 Br 0.27213 0.27213 0.54425 1.00000
  O1 O 0.52805 0.77180 0.29984 1.00000
  O2 O 0.22820 0.47195 0.70016 1.00000
  O3 O 0.47195 0.22820 0.70016 1.00000
  O4 O 0.77180 0.52805 0.29984 1.00000
  O5 O 0.13542 0.13542 0.27084 1.00000
  O6 O 0.86458 0.86458 0.72916 1.00000
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