RbH2(IO3)3

Alexandria ALEX

Alex-ID: agm005233700 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

RbH2(IO3)3

Alex-ID

agm005233700

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

479.97

Å³

晶胞参数 a

7.6254

晶胞参数 b

7.7826

晶胞参数 c

8.3531

α 角

77.50

β 角

85.12

γ 角

83.56

组成

元素组成（原子分数）

组成信息

化学式

RbH2(IO3)3

2.00 · 6.7%

4.00 · 13.3%

6.00 · 20.0%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0052

eV/atom

形成能

-1.0891

eV/atom

校正后总能量

-146.1152

原始总能量

-133.4739

电子结构

间接带隙

3.5008

直接带隙

3.5118

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D9_106_spg1

分解产物

Rb2I4O11 H2O I2O5

计算时间

2022-12-13 03:00:04.279331

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: agm005233700).

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 agm005233700
data_agm005233700
_cell_length_a     7.62544
_cell_length_b     7.78257
_cell_length_c     8.35312
_cell_angle_alpha  77.49653
_cell_angle_beta   85.11634
_cell_angle_gamma  83.56399
_cell_volume       479.96506
_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 0.27541 0.18355 0.19211 1.00000
  Rb2 Rb 0.55678 0.80285 0.50096 1.00000
  H1 H 0.98318 0.59058 0.01504 1.00000
  H2 H 0.44100 0.49470 0.87389 1.00000
  H3 H 0.40395 0.04469 0.83409 1.00000
  H4 H 0.85367 0.39750 0.67246 1.00000
  I1 I 0.81952 0.11346 0.00220 1.00000
  I2 I 0.02512 0.87311 0.67621 1.00000
  I3 I 0.06733 0.67342 0.26107 1.00000
  I4 I 0.57893 0.69487 0.00865 1.00000
  I5 I 0.25407 0.32231 0.66347 1.00000
  I6 I 0.76474 0.31868 0.42602 1.00000
  O1 O 0.86832 0.19486 0.18278 1.00000
  O2 O 0.01430 0.95409 0.00168 1.00000
  O3 O 0.64988 0.96385 0.10020 1.00000
  O4 O 0.83384 0.03604 0.68505 1.00000
  O5 O 0.19393 0.01769 0.57449 1.00000
  O6 O 0.96087 0.79474 0.49806 1.00000
  O7 O 0.28591 0.74630 0.24631 1.00000
  O8 O 0.10541 0.45460 0.40028 1.00000
  O9 O 0.09924 0.56448 0.07058 1.00000
  O10 O 0.79967 0.66405 0.91044 1.00000
  O11 O 0.46237 0.83473 0.83935 1.00000
  O12 O 0.50548 0.47166 0.97900 1.00000
  O13 O 0.32730 0.52420 0.69968 1.00000
  O14 O 0.03633 0.33299 0.77206 1.00000
  O15 O 0.37715 0.17327 0.84527 1.00000
  O16 O 0.54564 0.24551 0.44237 1.00000
  O17 O 0.72890 0.53633 0.28894 1.00000
  O18 O 0.73554 0.42126 0.61976 1.00000

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