Navigation

HEAS Data Platform · Materials Science Database

Rb2PtI5O2

Alexandria ALEX

Alex-ID: agm005270926 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Rb2PtI5O2
Alex-ID
agm005270926
Elements
4
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
817.63
ų
Cell a
8.6283
Å
Cell b
8.6283
Å
Cell c
11.5404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PtI5O2
Rb
4.00 · 20.0%
Pt
2.00 · 10.0%
I
10.00 · 50.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-0.8067
eV/atom
Corrected total energy
-67.5141
eV
Raw total energy
-64.7050
eV

Electronic Structure

Indirect band gap
1.1706
eV
Direct band gap
1.1826
eV
DOS at Fermi level
-0.0260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_55_spg36

Decomposition

RbIO3 PtO2 Rb2PtI6

Computed at

2023-05-08 13:59:43.838903

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: agm005270926).

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 agm005270926
data_agm005270926
_cell_length_a     8.62832
_cell_length_b     8.62832
_cell_length_c     11.54043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.88797
_cell_volume       817.62806
_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 0.06741 0.46851 0.30323 1.00000
  Rb2 Rb 0.53149 0.93259 0.80323 1.00000
  Rb3 Rb 0.93259 0.53149 0.80323 1.00000
  Rb4 Rb 0.46851 0.06741 0.30323 1.00000
  Pt1 Pt 0.01024 0.01024 0.53882 1.00000
  Pt2 Pt 0.98976 0.98976 0.03882 1.00000
  I1 I 0.27979 0.27979 0.53739 1.00000
  I2 I 0.75124 0.75124 0.52051 1.00000
  I3 I 0.24876 0.24876 0.02051 1.00000
  I4 I 0.72021 0.72021 0.03739 1.00000
  I5 I 0.81778 0.20467 0.54010 1.00000
  I6 I 0.79533 0.18222 0.04010 1.00000
  I7 I 0.20467 0.81778 0.54010 1.00000
  I8 I 0.18222 0.79533 0.04010 1.00000
  I9 I 0.99865 0.99865 0.28746 1.00000
  I10 I 0.00135 0.00135 0.78746 1.00000
  O1 O 0.20961 0.41554 0.10133 1.00000
  O2 O 0.58446 0.79039 0.60133 1.00000
  O3 O 0.79039 0.58446 0.60133 1.00000
  O4 O 0.41554 0.20961 0.10133 1.00000
Get direct link