Navigation

HEAS Data Platform · Materials Science Database

K(PtO2)4

Alexandria ALEX

Alex-ID: agm077743369 · Space group: Cm (#8)

Basic Information

Formula
K(PtO2)4
Alex-ID
agm077743369
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
227.64
ų
Cell a
6.3602
Å
Cell b
6.3602
Å
Cell c
7.4216
Å
α angle
64.38
°
β angle
115.62
°
γ angle
118.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(PtO2)4
K
1.00 · 7.7%
Pt
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.0291
eV/atom
Corrected total energy
-78.4982
eV
Raw total energy
-72.8799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.3774
Total magnetisation
1.0568
μB

Additional Information

Prototype ID

AB4C8_10_spg166

Decomposition

K2Pt3O8 Pt3O4 PtO2

Computed at

2025-01-10 00:23:47

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: agm077743369).

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 agm077743369
data_agm077743369
_cell_length_a     6.36019
_cell_length_b     6.36019
_cell_length_c     7.42161
_cell_angle_alpha  64.37864
_cell_angle_beta   115.62136
_cell_angle_gamma  118.70765
_cell_volume       227.63880
_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
  K1 K 0.07191 0.92809 0.49245 1.00000
  Pt1 Pt 0.74336 0.75718 0.99828 1.00000
  Pt2 Pt 0.24282 0.25664 0.99828 1.00000
  Pt3 Pt 0.74273 0.25727 0.99732 1.00000
  Pt4 Pt 0.24659 0.75341 0.00851 1.00000
  O1 O 0.62851 0.86942 0.15159 1.00000
  O2 O 0.35311 0.13111 0.85142 1.00000
  O3 O 0.86889 0.64689 0.85142 1.00000
  O4 O 0.13058 0.37149 0.15159 1.00000
  O5 O 0.62445 0.37555 0.14136 1.00000
  O6 O 0.35665 0.64335 0.85062 1.00000
  O7 O 0.86173 0.13827 0.85432 1.00000
  O8 O 0.12741 0.87259 0.15314 1.00000
Get direct link