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RbIn(IO4)2

Alexandria ALEX

Alex-ID: agm083030366 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
RbIn(IO4)2
Alex-ID
agm083030366
Elements
4
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
455.67
ų
Cell a
8.9203
Å
Cell b
5.4162
Å
Cell c
11.0869
Å
α angle
90.00
°
β angle
121.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIn(IO4)2
Rb
2.00 · 8.3%
In
2.00 · 8.3%
I
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-1.2184
eV/atom
Corrected total energy
-122.2483
eV
Raw total energy
-111.0116
eV

Electronic Structure

Indirect band gap
1.4792
eV
Direct band gap
1.4792
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.1217
μB

Additional Information

Prototype ID

ABC2D8_2451_spg4

Decomposition

RbO12 In(IO3)3 Rb3In(IO3)6 In2O3

Computed at

2025-03-09 06:29:04

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm083030366).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm083030366
data_agm083030366
_cell_length_a     8.92029
_cell_length_b     5.41623
_cell_length_c     11.08690
_cell_angle_alpha  90.00000
_cell_angle_beta   121.71396
_cell_angle_gamma  90.00000
_cell_volume       455.67392
_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 0.72329 0.44674 0.20993 1.00000
  Rb2 Rb 0.27671 0.94674 0.79007 1.00000
  In1 In 0.31981 0.97849 0.21189 1.00000
  In2 In 0.68019 0.47849 0.78811 1.00000
  I1 I 0.82152 0.96273 0.96776 1.00000
  I2 I 0.71971 0.04228 0.54875 1.00000
  I3 I 0.28029 0.54228 0.45125 1.00000
  I4 I 0.17848 0.46273 0.03224 1.00000
  O1 O 0.38417 0.65496 0.13720 1.00000
  O2 O 0.20252 0.34214 0.20543 1.00000
  O3 O 0.35522 0.83642 0.41058 1.00000
  O4 O 0.30202 0.18207 0.03534 1.00000
  O5 O 0.64478 0.33642 0.58942 1.00000
  O6 O 0.69798 0.68207 0.96466 1.00000
  O7 O 0.61583 0.15496 0.86280 1.00000
  O8 O 0.79748 0.84214 0.79457 1.00000
  O9 O 0.88119 0.06656 0.14152 1.00000
  O10 O 0.93416 0.12300 0.58626 1.00000
  O11 O 0.06584 0.62300 0.41374 1.00000
  O12 O 0.11881 0.56656 0.85848 1.00000
  O13 O 0.06240 0.77619 0.07198 1.00000
  O14 O 0.59591 0.09019 0.35298 1.00000
  O15 O 0.40409 0.59019 0.64702 1.00000
  O16 O 0.93760 0.27619 0.92802 1.00000
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