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RbV(IO4)2

Alexandria ALEX

Alex-ID: agm004874877 · Space group: C2/m (#12)

Basic Information

Formula
RbV(IO4)2
Alex-ID
agm004874877
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.21
ų
Cell a
5.4623
Å
Cell b
6.5749
Å
Cell c
7.7795
Å
α angle
54.33
°
β angle
69.45
°
γ angle
65.46
°

Composition

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

Energy & Stability

Energy above hull
0.1606
eV/atom
Formation energy
-1.3165
eV/atom
Corrected total energy
-68.6501
eV
Raw total energy
-61.3498
eV

Electronic Structure

Indirect band gap
1.6926
eV
Direct band gap
1.7082
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_899_spg12

Decomposition

RbV3O8 RbV2I3O13 Rb2I4O11

Computed at

2023-01-07 07:20:45.409045

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: agm004874877).

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 agm004874877
data_agm004874877
_cell_length_a     5.46230
_cell_length_b     6.57494
_cell_length_c     7.77945
_cell_angle_alpha  54.32866
_cell_angle_beta   69.44707
_cell_angle_gamma  65.45625
_cell_volume       204.21234
_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
  V1 V 0.00000 0.00000 0.00000 1.00000
  I1 I 0.28877 0.25835 0.16410 1.00000
  I2 I 0.71123 0.74165 0.83590 1.00000
  O1 O 0.91868 0.34038 0.82226 1.00000
  O2 O 0.68512 0.51062 0.11913 1.00000
  O3 O 0.08132 0.65962 0.17774 1.00000
  O4 O 0.31488 0.48938 0.88087 1.00000
  O5 O 0.63909 0.02069 0.19117 1.00000
  O6 O 0.36091 0.97931 0.80883 1.00000
  O7 O 0.14904 0.02069 0.19117 1.00000
  O8 O 0.85096 0.97931 0.80883 1.00000
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