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K5(PtO3)2

Alexandria ALEX

Alex-ID: agm005648225 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
K5(PtO3)2
Alex-ID
agm005648225
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
542.68
ų
Cell a
3.9267
Å
Cell b
9.0985
Å
Cell c
15.1897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(PtO3)2
K
10.00 · 38.5%
Pt
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-1.2787
eV/atom
Corrected total energy
-128.1187
eV
Raw total energy
-119.6912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
15.9003
Total magnetisation
5.9620
μB

Additional Information

Prototype ID

A2B5C6_129_spg55

Decomposition

K3PtO4 K4PtO4 K3(PtO2)2

Computed at

2023-06-20 12:41:51.429310

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: agm005648225).

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 agm005648225
data_agm005648225
_cell_length_a     3.92668
_cell_length_b     9.09850
_cell_length_c     15.18968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       542.68055
_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 0.50000 0.34307 0.55274 1.00000
  K2 K 0.50000 0.65693 0.44726 1.00000
  K3 K 0.50000 0.84307 0.94726 1.00000
  K4 K 0.50000 0.15693 0.05274 1.00000
  K5 K 0.50000 0.59101 0.22315 1.00000
  K6 K 0.50000 0.40899 0.77685 1.00000
  K7 K 0.50000 0.09101 0.27685 1.00000
  K8 K 0.50000 0.90899 0.72315 1.00000
  K9 K 0.50000 0.50000 0.00000 1.00000
  K10 K 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.36817 0.37643 1.00000
  Pt2 Pt 0.00000 0.63183 0.62357 1.00000
  Pt3 Pt 0.00000 0.86817 0.12357 1.00000
  Pt4 Pt 0.00000 0.13183 0.87643 1.00000
  O1 O 0.00000 0.17158 0.42919 1.00000
  O2 O 0.00000 0.82842 0.57081 1.00000
  O3 O 0.00000 0.67158 0.07081 1.00000
  O4 O 0.00000 0.32842 0.92919 1.00000
  O5 O 0.50000 0.35819 0.34963 1.00000
  O6 O 0.50000 0.64181 0.65037 1.00000
  O7 O 0.50000 0.85819 0.15037 1.00000
  O8 O 0.50000 0.14181 0.84963 1.00000
  O9 O 0.00000 0.57416 0.34200 1.00000
  O10 O 0.00000 0.42584 0.65800 1.00000
  O11 O 0.00000 0.07416 0.15800 1.00000
  O12 O 0.00000 0.92584 0.84200 1.00000
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