Navigation

HEAS Data Platform · Materials Science Database

Rb2Er2PtO6

Alexandria ALEX

Alex-ID: agm004580579 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Er2PtO6
Alex-ID
agm004580579
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.41
ų
Cell a
5.7538
Å
Cell b
5.7538
Å
Cell c
6.8829
Å
α angle
97.50
°
β angle
97.50
°
γ angle
119.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Er2PtO6
Rb
2.00 · 18.2%
Er
2.00 · 18.2%
Pt
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-2.5319
eV/atom
Corrected total energy
-74.7489
eV
Raw total energy
-70.5352
eV

Electronic Structure

Indirect band gap
2.1316
eV
Direct band gap
2.1872
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb3PtO4 Rb4(PtO2)3 Er2Pt2O7 Er2O3

Computed at

2022-06-24 18:38:31.757429

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: agm004580579).

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 agm004580579
data_agm004580579
_cell_length_a     5.75379
_cell_length_b     5.75379
_cell_length_c     6.88287
_cell_angle_alpha  97.49873
_cell_angle_beta   97.49873
_cell_angle_gamma  119.56931
_cell_volume       191.40784
_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 0.83606 0.16394 0.00000 1.00000
  Rb2 Rb 0.16394 0.83606 0.00000 1.00000
  Er1 Er 0.33496 0.66504 0.50000 1.00000
  Er2 Er 0.66504 0.33496 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.74216 0.74216 0.66652 1.00000
  O2 O 0.04880 0.36452 0.66471 1.00000
  O3 O 0.25784 0.25784 0.33348 1.00000
  O4 O 0.36452 0.04880 0.66471 1.00000
  O5 O 0.95120 0.63548 0.33529 1.00000
  O6 O 0.63548 0.95120 0.33529 1.00000
Get direct link