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Rb3Tl3PtO8

Alexandria ALEX

Alex-ID: agm048747713 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3Tl3PtO8
Alex-ID
agm048747713
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
269.40
ų
Cell a
6.9021
Å
Cell b
6.9021
Å
Cell c
7.6461
Å
α angle
63.21
°
β angle
116.79
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tl3PtO8
Rb
3.00 · 20.0%
Tl
3.00 · 20.0%
Pt
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3325
eV/atom
Corrected total energy
-75.6949
eV
Raw total energy
-70.0766
eV

Electronic Structure

Indirect band gap
0.9958
eV
Direct band gap
1.0989
eV
DOS at Fermi level
-0.0200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Rb3PtO4 Tl2Pt2O7 RbTlO2 Rb4(PtO2)3

Computed at

2024-12-11 18:42:15

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: agm048747713).

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 agm048747713
data_agm048747713
_cell_length_a     6.90213
_cell_length_b     6.90213
_cell_length_c     7.64613
_cell_angle_alpha  63.20752
_cell_angle_beta   116.79248
_cell_angle_gamma  119.97936
_cell_volume       269.40256
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.72793 0.27207 0.68411 1.00000
  O2 O 0.27207 0.72793 0.31589 1.00000
  O3 O 0.20164 0.79836 0.66557 1.00000
  O4 O 0.79836 0.20164 0.33443 1.00000
  O5 O 0.76225 0.79849 0.66557 1.00000
  O6 O 0.23775 0.20151 0.33443 1.00000
  O7 O 0.20151 0.23775 0.66557 1.00000
  O8 O 0.79849 0.76225 0.33443 1.00000
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