Navigation

HEAS Data Platform · Materials Science Database

Li2Co(PtO3)2

Alexandria ALEX

Alex-ID: agm004580596 · Space group: C2/m (#12)

Basic Information

Formula
Li2Co(PtO3)2
Alex-ID
agm004580596
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.56
ų
Cell a
5.3949
Å
Cell b
5.3949
Å
Cell c
5.1891
Å
α angle
99.91
°
β angle
99.91
°
γ angle
120.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Co(PtO3)2
Li
2.00 · 18.2%
Co
1.00 · 9.1%
Pt
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-1.4013
eV/atom
Corrected total energy
-68.2910
eV
Raw total energy
-62.2033
eV

Electronic Structure

Indirect band gap
1.5936
eV
Direct band gap
1.6507
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9705
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

LiCoPtO4 Li2PtO3 LiPt3O4

Computed at

2022-06-24 01:53:22.709749

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: agm004580596).

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 agm004580596
data_agm004580596
_cell_length_a     5.39487
_cell_length_b     5.39487
_cell_length_c     5.18913
_cell_angle_alpha  99.91451
_cell_angle_beta   99.91451
_cell_angle_gamma  120.82018
_cell_volume       121.55947
_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
  Li1 Li 0.82964 0.17036 0.00000 1.00000
  Li2 Li 0.17036 0.82964 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33565 0.66435 0.50000 1.00000
  Pt2 Pt 0.66435 0.33565 0.50000 1.00000
  O1 O 0.74389 0.74389 0.71377 1.00000
  O2 O 0.06615 0.42081 0.72003 1.00000
  O3 O 0.25611 0.25611 0.28623 1.00000
  O4 O 0.42081 0.06615 0.72003 1.00000
  O5 O 0.93385 0.57919 0.27997 1.00000
  O6 O 0.57919 0.93385 0.27997 1.00000
Get direct link