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K4PtO5

Alexandria ALEX

Alex-ID: agm003658869 · Space group: I4 (#79)

Basic Information

Formula
K4PtO5
Alex-ID
agm003658869
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
185.10
ų
Cell a
5.4814
Å
Cell b
6.4250
Å
Cell c
6.4250
Å
α angle
79.52
°
β angle
64.75
°
γ angle
64.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4PtO5
K
4.00 · 40.0%
Pt
1.00 · 10.0%
O
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-1.3398
eV/atom
Corrected total energy
-48.6859
eV
Raw total energy
-45.1744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0817
Total magnetisation
2.0146
μB

Additional Information

Prototype ID

AB4C5_255_spg79

Decomposition

K3PtO4 K5O6 K4PtO4

Computed at

2022-04-07 16:23:46.271045

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: agm003658869).

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 agm003658869
data_agm003658869
_cell_length_a     5.48141
_cell_length_b     6.42500
_cell_length_c     6.42500
_cell_angle_alpha  79.51600
_cell_angle_beta   64.75000
_cell_angle_gamma  64.75000
_cell_volume       185.10257
_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 0.40599 0.39885 0.80849 1.00000
  K2 K 0.80484 0.80849 0.60115 1.00000
  K3 K 0.21448 0.19151 0.39885 1.00000
  K4 K 0.61333 0.60115 0.19151 1.00000
  Pt1 Pt 0.04669 1.00000 1.00000 1.00000
  O1 O 0.93511 0.29946 0.84340 1.00000
  O2 O 0.23456 0.84340 0.70054 1.00000
  O3 O 0.77851 0.15660 0.29946 1.00000
  O4 O 0.07796 0.70054 0.15660 1.00000
  O5 O 0.39883 1.00000 1.00000 1.00000
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