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Li4Pd3PtO8

Alexandria ALEX

Alex-ID: agm004712486 · Space group: C2/m (#12)

Basic Information

Formula
Li4Pd3PtO8
Alex-ID
agm004712486
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.97
ų
Cell a
5.9601
Å
Cell b
5.6236
Å
Cell c
6.9269
Å
α angle
121.06
°
β angle
115.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Pd3PtO8
Li
4.00 · 25.0%
Pd
3.00 · 18.8%
Pt
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-1.3784
eV/atom
Corrected total energy
-91.0418
eV
Raw total energy
-85.4235
eV

Electronic Structure

Indirect band gap
0.8457
eV
Direct band gap
1.1038
eV
DOS at Fermi level
-0.0352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PdO Li2PdO3 Li2PtO3

Computed at

2022-07-07 23:34:08.715420

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: agm004712486).

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 agm004712486
data_agm004712486
_cell_length_a     5.96013
_cell_length_b     5.62363
_cell_length_c     6.92688
_cell_angle_alpha  121.06412
_cell_angle_beta   115.48140
_cell_angle_gamma  90.00000
_cell_volume       171.97364
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  O1 O 0.29815 0.79667 0.09492 1.00000
  O2 O 0.19367 0.65854 0.38734 1.00000
  O3 O 0.30418 0.34189 0.60836 1.00000
  O4 O 0.79677 0.79667 0.09492 1.00000
  O5 O 0.20323 0.20333 0.90508 1.00000
  O6 O 0.69582 0.65811 0.39164 1.00000
  O7 O 0.80633 0.34146 0.61266 1.00000
  O8 O 0.70185 0.20333 0.90508 1.00000
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