Rb(IO3)3

Alexandria ALEX

Alex-ID: agm005290205 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb(IO3)3

Alex-ID

agm005290205

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

440.79

Å³

晶胞参数 a

7.6271

晶胞参数 b

7.4845

晶胞参数 c

10.6774

α 角

67.09

β 角

61.16

γ 角

56.93

组成

元素组成（原子分数）

组成信息

化学式

Rb(IO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0829

eV/atom

形成能

-0.9001

eV/atom

校正后总能量

-123.8861

原始总能量

-111.2449

电子结构

间接带隙

1.0268

直接带隙

1.1801

费米能级态密度

-0.0351

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_467_spg2

分解产物

RbO12 Rb2I4O11 I2O5

计算时间

2023-05-11 05:21:37.665211

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: agm005290205).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005290205
data_agm005290205
_cell_length_a     7.62713
_cell_length_b     7.48447
_cell_length_c     10.67739
_cell_angle_alpha  67.09260
_cell_angle_beta   61.15613
_cell_angle_gamma  56.93404
_cell_volume       440.78797
_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 0.81628 0.77261 0.10162 1.00000
  Rb2 Rb 0.18372 0.22739 0.89838 1.00000
  I1 I 0.21167 0.67932 0.33621 1.00000
  I2 I 0.78833 0.32068 0.66379 1.00000
  I3 I 0.71519 0.20396 0.30933 1.00000
  I4 I 0.28481 0.79604 0.69067 1.00000
  I5 I 0.76992 0.80714 0.70354 1.00000
  I6 I 0.23008 0.19286 0.29646 1.00000
  O1 O 0.34035 0.47104 0.46424 1.00000
  O2 O 0.65965 0.52896 0.53576 1.00000
  O3 O 0.84024 0.50286 0.73455 1.00000
  O4 O 0.15976 0.49714 0.26545 1.00000
  O5 O 0.08695 0.21228 0.52927 1.00000
  O6 O 0.91305 0.78772 0.47073 1.00000
  O7 O 0.93631 0.30902 0.29612 1.00000
  O8 O 0.06369 0.69098 0.70388 1.00000
  O9 O 0.05805 0.98347 0.81638 1.00000
  O10 O 0.94195 0.01653 0.18362 1.00000
  O11 O 0.63096 0.44799 0.17731 1.00000
  O12 O 0.36904 0.55201 0.82269 1.00000
  O13 O 0.72936 0.10245 0.62263 1.00000
  O14 O 0.27064 0.89755 0.37737 1.00000
  O15 O 0.62946 0.83620 0.89058 1.00000
  O16 O 0.37054 0.16380 0.10942 1.00000
  O17 O 0.50242 0.91091 0.66738 1.00000
  O18 O 0.49758 0.08909 0.33262 1.00000

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