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RbGa2B2O7

Alexandria ALEX

Alex-ID: agm004589286 · 空间群: R32 (#155)

Alexandria Database API

基础信息

化学式
RbGa2B2O7
Alex-ID
agm004589286
元素数
4
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
183.69
ų
晶胞参数 a
5.1172
Å
晶胞参数 b
5.1172
Å
晶胞参数 c
8.6221
Å
α 角
72.74
°
β 角
72.74
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbGa2B2O7
Rb
1.00 · 8.3%
Ga
2.00 · 16.7%
B
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.3113
eV/atom
形成能
-2.1640
eV/atom
校正后总能量
-81.0560
eV
原始总能量
-76.1399
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.8559
总磁矩
1.0089
μB

其他信息

原型 ID

AB2C2D7_6_spg155

分解产物

Rb2Ga2B2O7 Ga2O3 Rb5B19O31 RbO4

计算时间

2022-06-25 08:44:17.387479

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: agm004589286).

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 agm004589286
data_agm004589286
_cell_length_a     5.11717
_cell_length_b     5.11717
_cell_length_c     8.62212
_cell_angle_alpha  72.73767
_cell_angle_beta   72.73767
_cell_angle_gamma  60.00000
_cell_volume       183.68935
_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
  Ga1 Ga 0.73713 0.73713 0.78861 1.00000
  Ga2 Ga 0.26287 0.26287 0.21139 1.00000
  B1 B 0.93934 0.93934 0.18197 1.00000
  B2 B 0.06066 0.06066 0.81803 1.00000
  O1 O 0.17526 0.95257 0.23984 1.00000
  O2 O 0.63234 0.17526 0.23984 1.00000
  O3 O 0.95257 0.63234 0.23984 1.00000
  O4 O 0.36766 0.04743 0.76016 1.00000
  O5 O 0.82474 0.36766 0.76016 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.04743 0.82474 0.76016 1.00000
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