Navigation

HEAS Data Platform · Materials Science Database

RbZr(IO4)2

Alexandria ALEX

Alex-ID: agm004874880 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbZr(IO4)2
Alex-ID
agm004874880
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.68
ų
Cell a
5.8280
Å
Cell b
6.5396
Å
Cell c
7.7803
Å
α angle
55.04
°
β angle
68.00
°
γ angle
63.54
°

Composition

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

Energy & Stability

Energy above hull
0.2161
eV/atom
Formation energy
-1.5741
eV/atom
Corrected total energy
-71.1709
eV
Raw total energy
-65.5526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2663
eV
DOS at Fermi level
2.0122
Total magnetisation
0.8745
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Rb2Zr(IO3)6 RbIO3 RbO12 ZrO2

Computed at

2023-01-06 01:54:54.705200

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: agm004874880).

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 agm004874880
data_agm004874880
_cell_length_a     5.82798
_cell_length_b     6.53961
_cell_length_c     7.78032
_cell_angle_alpha  55.04390
_cell_angle_beta   68.00451
_cell_angle_gamma  63.53885
_cell_volume       214.67999
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  I1 I 0.27987 0.26226 0.17800 1.00000
  I2 I 0.72013 0.73774 0.82200 1.00000
  O1 O 0.90419 0.39675 0.79488 1.00000
  O2 O 0.67802 0.53852 0.10544 1.00000
  O3 O 0.09581 0.60325 0.20512 1.00000
  O4 O 0.32198 0.46148 0.89456 1.00000
  O5 O 0.62545 0.02799 0.20390 1.00000
  O6 O 0.37455 0.97201 0.79610 1.00000
  O7 O 0.14266 0.02799 0.20390 1.00000
  O8 O 0.85734 0.97201 0.79610 1.00000
Get direct link