Navigation

HEAS Data Platform · Materials Science Database

Rb2Pu3PtO12

Alexandria ALEX

Alex-ID: agm004492425 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Pu3PtO12
Alex-ID
agm004492425
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
317.97
ų
Cell a
7.5072
Å
Cell b
7.5072
Å
Cell c
7.5072
Å
α angle
62.83
°
β angle
62.83
°
γ angle
62.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pu3PtO12
Rb
2.00 · 11.1%
Pu
3.00 · 16.7%
Pt
1.00 · 5.6%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-2.5760
eV/atom
Corrected total energy
-156.8853
eV
Raw total energy
-148.4578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
7.3239
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

RbPuO4 Pu2O5 Rb2Pu2O7 PtO2

Computed at

2022-06-20 19:26:46.440508

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: agm004492425).

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 agm004492425
data_agm004492425
_cell_length_a     7.50718
_cell_length_b     7.50718
_cell_length_c     7.50718
_cell_angle_alpha  62.82720
_cell_angle_beta   62.82720
_cell_angle_gamma  62.82720
_cell_volume       317.97126
_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 0.63009 0.63009 0.63009 1.00000
  Rb2 Rb 0.36991 0.36991 0.36991 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.31981 0.31981 0.93747 1.00000
  O2 O 0.93427 0.93427 0.31070 1.00000
  O3 O 0.31070 0.93427 0.93427 1.00000
  O4 O 0.93747 0.31981 0.31981 1.00000
  O5 O 0.93427 0.31070 0.93427 1.00000
  O6 O 0.31981 0.93747 0.31981 1.00000
  O7 O 0.68019 0.68019 0.06253 1.00000
  O8 O 0.06573 0.06573 0.68930 1.00000
  O9 O 0.68930 0.06573 0.06573 1.00000
  O10 O 0.06253 0.68019 0.68019 1.00000
  O11 O 0.06573 0.68930 0.06573 1.00000
  O12 O 0.68019 0.06253 0.68019 1.00000
Get direct link