Navigation

HEAS Data Platform · Materials Science Database

RbLa(IO4)2

Alexandria ALEX

Alex-ID: agm004874883 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbLa(IO4)2
Alex-ID
agm004874883
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.14
ų
Cell a
6.2838
Å
Cell b
6.6344
Å
Cell c
7.8615
Å
α angle
55.98
°
β angle
66.44
°
γ angle
61.73
°

Composition

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

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
-1.5214
eV/atom
Corrected total energy
-66.9179
eV
Raw total energy
-61.2996
eV

Electronic Structure

Indirect band gap
0.0060
eV
Direct band gap
0.0060
eV
DOS at Fermi level
1.8867
Total magnetisation
1.9728
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

RbO4 La3IO8 RbIO3 La(IO3)3

Computed at

2023-01-06 00:45:29.207818

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: agm004874883).

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 agm004874883
data_agm004874883
_cell_length_a     6.28377
_cell_length_b     6.63438
_cell_length_c     7.86155
_cell_angle_alpha  55.97925
_cell_angle_beta   66.44357
_cell_angle_gamma  61.73332
_cell_volume       235.14156
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  I1 I 0.27730 0.24891 0.19649 1.00000
  I2 I 0.72270 0.75109 0.80351 1.00000
  O1 O 0.89768 0.45330 0.75134 1.00000
  O2 O 0.67091 0.57420 0.08397 1.00000
  O3 O 0.10232 0.54670 0.24866 1.00000
  O4 O 0.32909 0.42580 0.91603 1.00000
  O5 O 0.60199 0.02871 0.23648 1.00000
  O6 O 0.39801 0.97129 0.76352 1.00000
  O7 O 0.13282 0.02871 0.23648 1.00000
  O8 O 0.86718 0.97129 0.76352 1.00000
Get direct link