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Na3LiPt3O8

Alexandria ALEX

Alex-ID: agm004681908 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na3LiPt3O8
Alex-ID
agm004681908
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.32
ų
Cell a
6.2395
Å
Cell b
6.2395
Å
Cell c
6.4243
Å
α angle
119.06
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LiPt3O8
Na
3.00 · 20.0%
Li
1.00 · 6.7%
Pt
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-1.3600
eV/atom
Corrected total energy
-84.2009
eV
Raw total energy
-78.5826
eV

Electronic Structure

Indirect band gap
0.5599
eV
Direct band gap
0.5600
eV
DOS at Fermi level
-0.3095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Na3Pt3O8 Na(PtO2)3 Li2PtO3 Na3Li(PtO3)2

Computed at

2023-02-08 19:22:55.646112

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: agm004681908).

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 agm004681908
data_agm004681908
_cell_length_a     6.23948
_cell_length_b     6.23954
_cell_length_c     6.42430
_cell_angle_alpha  119.05920
_cell_angle_beta   89.99954
_cell_angle_gamma  120.00099
_cell_volume       179.32427
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  O1 O 0.27138 0.54276 0.31416 1.00000
  O2 O 0.72862 0.45724 0.68584 1.00000
  O3 O 0.76362 0.52723 0.30275 1.00000
  O4 O 0.23638 0.47277 0.69725 1.00000
  O5 O 0.76363 0.03910 0.30276 1.00000
  O6 O 0.23637 0.96090 0.69724 1.00000
  O7 O 0.27546 0.03910 0.30277 1.00000
  O8 O 0.72454 0.96090 0.69723 1.00000
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