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Rb3(PtO2)2

Alexandria ALEX

Alex-ID: agm005692169 · Space group: Immm (#71)

Basic Information

Formula
Rb3(PtO2)2
Alex-ID
agm005692169
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
247.61
ų
Cell a
4.8326
Å
Cell b
7.9097
Å
Cell c
7.9097
Å
α angle
61.16
°
β angle
72.21
°
γ angle
72.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(PtO2)2
Rb
3.00 · 33.3%
Pt
2.00 · 22.2%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2056
eV/atom
Formation energy
-1.1223
eV/atom
Corrected total energy
-45.0120
eV
Raw total energy
-42.2028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
11.6030
Total magnetisation
2.9999
μB

Additional Information

Prototype ID

A2B3C4_2_spg71

Decomposition

Rb2PtO2 Rb4(PtO2)3

Computed at

2023-06-27 20:27:19.340431

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: agm005692169).

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 agm005692169
data_agm005692169
_cell_length_a     4.83264
_cell_length_b     7.90967
_cell_length_c     7.90967
_cell_angle_alpha  61.15883
_cell_angle_beta   72.21231
_cell_angle_gamma  72.21231
_cell_volume       247.60715
_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 0.29955 0.20045 0.20045 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Rb3 Rb 0.70045 0.79955 0.79955 1.00000
  Pt1 Pt 0.00000 0.78836 0.21164 1.00000
  Pt2 Pt 1.00000 0.21164 0.78836 1.00000
  O1 O 0.85659 0.92512 0.36170 1.00000
  O2 O 0.14341 0.63830 0.07488 1.00000
  O3 O 0.14341 0.07488 0.63830 1.00000
  O4 O 0.85659 0.36170 0.92512 1.00000
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