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Rb(IO3)2

Alexandria ALEX

Alex-ID: agm005662389 · 空间群: P2_1/c (#14)

基础信息

化学式
Rb(IO3)2
Alex-ID
agm005662389
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
406.16
ų
晶胞参数 a
5.4705
Å
晶胞参数 b
5.6785
Å
晶胞参数 c
13.1798
Å
α 角
82.77
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb(IO3)2
Rb
2.00 · 11.1%
I
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1486
eV/atom
形成能
-0.9526
eV/atom
校正后总能量
-84.7808
eV
原始总能量
-76.3533
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
6.0672
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3056_spg14

分解产物

Rb2I4O11 RbO12 I2O5

计算时间

2023-07-09 04:28:27.675849

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: agm005662389).

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 agm005662389
data_agm005662389
_cell_length_a     5.47051
_cell_length_b     5.67848
_cell_length_c     13.17982
_cell_angle_alpha  82.76979
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       406.16459
_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 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  I1 I 0.38510 0.00618 0.24212 1.00000
  I2 I 0.88510 0.49382 0.25788 1.00000
  I3 I 0.11490 0.50618 0.74212 1.00000
  I4 I 0.61490 0.99382 0.75788 1.00000
  O1 O 0.33958 0.27833 0.80172 1.00000
  O2 O 0.23169 0.25789 0.29712 1.00000
  O3 O 0.29525 0.05255 0.11021 1.00000
  O4 O 0.79525 0.44745 0.38979 1.00000
  O5 O 0.73169 0.24211 0.20288 1.00000
  O6 O 0.83958 0.22167 0.69828 1.00000
  O7 O 0.66042 0.72167 0.19828 1.00000
  O8 O 0.76831 0.74211 0.70288 1.00000
  O9 O 0.70475 0.94745 0.88979 1.00000
  O10 O 0.20475 0.55255 0.61021 1.00000
  O11 O 0.26831 0.75789 0.79712 1.00000
  O12 O 0.16042 0.77833 0.30172 1.00000
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