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K2Co(PtO3)2

Alexandria ALEX

Alex-ID: agm004580644 · Space group: C2/m (#12)

Basic Information

Formula
K2Co(PtO3)2
Alex-ID
agm004580644
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.52
ų
Cell a
5.5081
Å
Cell b
5.5081
Å
Cell c
6.3136
Å
α angle
98.07
°
β angle
98.07
°
γ angle
120.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Co(PtO3)2
K
2.00 · 18.2%
Co
1.00 · 9.1%
Pt
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3603
eV/atom
Corrected total energy
-66.2162
eV
Raw total energy
-60.1285
eV

Electronic Structure

Indirect band gap
1.5904
eV
Direct band gap
1.5992
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9234
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K2Co(PtO3)2

Computed at

2022-06-24 14:19:02.235152

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: agm004580644).

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 agm004580644
data_agm004580644
_cell_length_a     5.50807
_cell_length_b     5.50807
_cell_length_c     6.31365
_cell_angle_alpha  98.07349
_cell_angle_beta   98.07349
_cell_angle_gamma  120.37904
_cell_volume       158.51728
_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 0.83538 0.16462 0.00000 1.00000
  K2 K 0.16462 0.83538 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33388 0.66612 0.50000 1.00000
  Pt2 Pt 0.66612 0.33388 0.50000 1.00000
  O1 O 0.71372 0.71372 0.66537 1.00000
  O2 O 0.05206 0.39584 0.66615 1.00000
  O3 O 0.28628 0.28628 0.33463 1.00000
  O4 O 0.39584 0.05206 0.66615 1.00000
  O5 O 0.94794 0.60416 0.33385 1.00000
  O6 O 0.60416 0.94794 0.33385 1.00000
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