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Rb5PtClO2

Alexandria ALEX

Alex-ID: agm005148333 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Rb5PtClO2
Alex-ID
agm005148333
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
297.51
ų
Cell a
5.6073
Å
Cell b
5.6073
Å
Cell c
9.4624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5PtClO2
Rb
5.00 · 55.6%
Pt
1.00 · 11.1%
Cl
1.00 · 11.1%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-1.2503
eV/atom
Corrected total energy
-33.3487
eV
Raw total energy
-31.9441
eV

Electronic Structure

Indirect band gap
0.1555
eV
Direct band gap
0.2121
eV
DOS at Fermi level
11.4393
Total magnetisation
0.0181
μB

Additional Information

Prototype ID

ABC2D5_30_spg123

Decomposition

Rb4Cl2O Rb3PtO2 Rb8Cl2O3 RbPt2

Computed at

2023-01-17 05:01:37.887131

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: agm005148333).

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 agm005148333
data_agm005148333
_cell_length_a     5.60729
_cell_length_b     5.60729
_cell_length_c     9.46241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.51413
_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 0.78875 1.00000
  Rb3 Rb 0.50000 0.00000 0.21125 1.00000
  Rb4 Rb 0.00000 0.50000 0.21125 1.00000
  Rb5 Rb 0.50000 0.00000 0.78875 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.22023 1.00000
  O2 O 0.00000 0.00000 0.77977 1.00000
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