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Li5PtO4

Alexandria ALEX

Alex-ID: agm003653508 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Li5PtO4
Alex-ID
agm003653508
Elements
3
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
191.72
ų
Cell a
3.2272
Å
Cell b
8.9015
Å
Cell c
6.6740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5PtO4
Li
10.00 · 50.0%
Pt
2.00 · 10.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
-1.6701
eV/atom
Corrected total energy
-104.3823
eV
Raw total energy
-98.7640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.4171
Total magnetisation
1.9962
μB

Additional Information

Prototype ID

AB4C5_284_spg71

Decomposition

Li8PtO6 Li2PtO3 Pt

Computed at

2023-03-26 04:01:24.008078

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: agm003653508).

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 agm003653508
data_agm003653508
_cell_length_a     3.22717
_cell_length_b     8.90152
_cell_length_c     6.67398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.72169
_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 0.25000 0.70454 0.84204 1.00000
  Li2 Li 0.25000 0.29546 0.84204 1.00000
  Li3 Li 0.75000 0.50000 0.00000 1.00000
  Li4 Li 0.25000 0.70454 0.15796 1.00000
  Li5 Li 0.25000 0.29546 0.15796 1.00000
  Li6 Li 0.75000 0.79546 0.34204 1.00000
  Li7 Li 0.75000 0.20454 0.34204 1.00000
  Li8 Li 0.25000 0.00000 0.50000 1.00000
  Li9 Li 0.75000 0.20454 0.65796 1.00000
  Li10 Li 0.75000 0.79546 0.65796 1.00000
  Pt1 Pt 0.75001 0.00000 0.00000 1.00000
  Pt2 Pt 0.24999 0.50000 0.50000 1.00000
  O1 O 0.75000 0.00000 0.70264 1.00000
  O2 O 0.75000 0.76281 0.00000 1.00000
  O3 O 0.75000 0.23719 0.00000 1.00000
  O4 O 0.75000 0.00000 0.29736 1.00000
  O5 O 0.25000 0.50000 0.20264 1.00000
  O6 O 0.25000 0.73719 0.50000 1.00000
  O7 O 0.25000 0.26281 0.50000 1.00000
  O8 O 0.25000 0.50000 0.79736 1.00000
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