Navigation

HEAS Data Platform · Materials Science Database

RbNb(IO4)2

Alexandria ALEX

Alex-ID: agm004874867 · Space group: C2/m (#12)

Basic Information

Formula
RbNb(IO4)2
Alex-ID
agm004874867
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.71
ų
Cell a
5.6366
Å
Cell b
6.5872
Å
Cell c
7.7269
Å
α angle
54.19
°
β angle
68.61
°
γ angle
64.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNb(IO4)2
Rb
1.00 · 8.3%
Nb
1.00 · 8.3%
I
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-1.5465
eV/atom
Corrected total energy
-72.3618
eV
Raw total energy
-66.7435
eV

Electronic Structure

Indirect band gap
2.0389
eV
Direct band gap
2.1662
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Rb2I4O11 Nb2O5

Computed at

2023-01-06 00:22:37.349895

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: agm004874867).

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 agm004874867
data_agm004874867
_cell_length_a     5.63660
_cell_length_b     6.58723
_cell_length_c     7.72685
_cell_angle_alpha  54.18941
_cell_angle_beta   68.60837
_cell_angle_gamma  64.66925
_cell_volume       207.71198
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  I1 I 0.27930 0.26154 0.17986 1.00000
  I2 I 0.72070 0.73846 0.82014 1.00000
  O1 O 0.90901 0.37543 0.80656 1.00000
  O2 O 0.68341 0.52503 0.10814 1.00000
  O3 O 0.09099 0.62457 0.19344 1.00000
  O4 O 0.31659 0.47497 0.89186 1.00000
  O5 O 0.63314 0.02421 0.19647 1.00000
  O6 O 0.36686 0.97579 0.80353 1.00000
  O7 O 0.14618 0.02421 0.19647 1.00000
  O8 O 0.85382 0.97579 0.80353 1.00000
Get direct link