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K2Cu(PtO3)2

Alexandria ALEX

Alex-ID: agm004580554 · Space group: C2/m (#12)

Basic Information

Formula
K2Cu(PtO3)2
Alex-ID
agm004580554
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.32
ų
Cell a
5.5725
Å
Cell b
5.5725
Å
Cell c
6.2893
Å
α angle
97.62
°
β angle
97.62
°
γ angle
122.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cu(PtO3)2
K
2.00 · 18.2%
Cu
1.00 · 9.1%
Pt
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.2329
eV/atom
Corrected total energy
-61.8512
eV
Raw total energy
-57.6374
eV

Electronic Structure

Indirect band gap
0.1917
eV
Direct band gap
0.2370
eV
DOS at Fermi level
2.8473
Total magnetisation
1.0040
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K3Pt3O8 KPtO2 CuO

Computed at

2022-06-24 14:23:00.360278

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: agm004580554).

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 agm004580554
data_agm004580554
_cell_length_a     5.57252
_cell_length_b     5.57252
_cell_length_c     6.28927
_cell_angle_alpha  97.61738
_cell_angle_beta   97.61738
_cell_angle_gamma  121.99843
_cell_volume       159.31590
_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 0.84080 0.15920 0.00000 1.00000
  K2 K 0.15920 0.84080 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33409 0.66591 0.50000 1.00000
  Pt2 Pt 0.66591 0.33409 0.50000 1.00000
  O1 O 0.72243 0.72243 0.65610 1.00000
  O2 O 0.04549 0.40097 0.66897 1.00000
  O3 O 0.27757 0.27757 0.34390 1.00000
  O4 O 0.40097 0.04549 0.66897 1.00000
  O5 O 0.95451 0.59903 0.33103 1.00000
  O6 O 0.59903 0.95451 0.33103 1.00000
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