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Rb5PtBrO2

Alexandria ALEX

Alex-ID: agm005148312 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Rb5PtBrO2
Alex-ID
agm005148312
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
302.59
ų
Cell a
5.6398
Å
Cell b
5.6398
Å
Cell c
9.5132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5PtBrO2
Rb
5.00 · 55.6%
Pt
1.00 · 11.1%
Br
1.00 · 11.1%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-1.1611
eV/atom
Corrected total energy
-32.9653
eV
Raw total energy
-31.5607
eV

Electronic Structure

Indirect band gap
0.0779
eV
Direct band gap
0.1411
eV
DOS at Fermi level
12.6730
Total magnetisation
0.1057
μB

Additional Information

Prototype ID

ABC2D5_30_spg123

Decomposition

Rb5Pt(BrO)2 Rb3PtO2 Rb3O RbPt2

Computed at

2023-01-17 04:59:38.696626

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: agm005148312).

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 agm005148312
data_agm005148312
_cell_length_a     5.63982
_cell_length_b     5.63982
_cell_length_c     9.51319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.59190
_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 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.79167 1.00000
  Rb3 Rb 0.50000 0.00000 0.20833 1.00000
  Rb4 Rb 0.00000 0.50000 0.20833 1.00000
  Rb5 Rb 0.50000 0.00000 0.79167 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.21895 1.00000
  O2 O 0.00000 0.00000 0.78105 1.00000
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