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RbNa(BiO3)2

Alexandria ALEX

Alex-ID: agm089923901 · 空间群: R-3 (#148)

基础信息

化学式
RbNa(BiO3)2
Alex-ID
agm089923901
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
207.52
ų
晶胞参数 a
7.9215
Å
晶胞参数 b
7.9215
Å
晶胞参数 c
7.9215
Å
α 角
42.75
°
β 角
42.75
°
γ 角
42.75
°

组成

元素组成(原子分数)
组成信息
化学式
RbNa(BiO3)2
Rb
1.00 · 10.0%
Na
1.00 · 10.0%
Bi
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0229
eV/atom
形成能
-1.5598
eV/atom
校正后总能量
-55.3961
eV
原始总能量
-51.1824
eV

电子结构

间接带隙
1.2848
eV
直接带隙
1.4194
eV
费米能级态密度
-0.0066
总磁矩
-0.0007
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

RbBiO3 NaBiO3

计算时间

2025-03-22 09:29:11

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: agm089923901).

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 agm089923901
data_agm089923901
_cell_length_a     7.92147
_cell_length_b     7.92147
_cell_length_c     7.92147
_cell_angle_alpha  42.75381
_cell_angle_beta   42.75381
_cell_angle_gamma  42.75381
_cell_volume       207.52367
_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 0.50000 0.50000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.32841 0.32841 0.32841 1.00000
  Bi2 Bi 0.67159 0.67159 0.67159 1.00000
  O1 O 0.93614 0.32023 0.58162 1.00000
  O2 O 0.06386 0.67977 0.41838 1.00000
  O3 O 0.32023 0.58162 0.93614 1.00000
  O4 O 0.67977 0.41838 0.06386 1.00000
  O5 O 0.58162 0.93614 0.32023 1.00000
  O6 O 0.41838 0.06386 0.67977 1.00000
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