Navigation

HEAS Data Platform · Materials Science Database

Li3Pt3O8

Alexandria ALEX

Alex-ID: agm005696249 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3Pt3O8
Alex-ID
agm005696249
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
159.77
ų
Cell a
5.9822
Å
Cell b
5.9822
Å
Cell c
5.9822
Å
α angle
62.49
°
β angle
62.49
°
γ angle
62.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pt3O8
Li
3.00 · 21.4%
Pt
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4323
eV/atom
Corrected total energy
-83.7237
eV
Raw total energy
-78.1054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
5.4472
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Li3Pt3O8

Computed at

2023-06-29 10:05:12.353224

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: agm005696249).

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 agm005696249
data_agm005696249
_cell_length_a     5.98222
_cell_length_b     5.98222
_cell_length_c     5.98222
_cell_angle_alpha  62.48707
_cell_angle_beta   62.48707
_cell_angle_gamma  62.48706
_cell_volume       159.77222
_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 0.38966 0.38966 0.38966 1.00000
  Li2 Li 0.61034 0.61034 0.61034 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.76268 0.76268 0.76268 1.00000
  O2 O 0.21360 0.75448 0.75448 1.00000
  O3 O 0.75448 0.21360 0.75448 1.00000
  O4 O 0.75448 0.75448 0.21360 1.00000
  O5 O 0.23732 0.23732 0.23732 1.00000
  O6 O 0.78640 0.24552 0.24552 1.00000
  O7 O 0.24552 0.78640 0.24552 1.00000
  O8 O 0.24552 0.24552 0.78640 1.00000
Get direct link