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LiPd5O6

Alexandria ALEX

Alex-ID: agm005233390 · Space group: C2/m (#12)

Basic Information

Formula
LiPd5O6
Alex-ID
agm005233390
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.61
ų
Cell a
5.3736
Å
Cell b
5.3736
Å
Cell c
6.2297
Å
α angle
72.80
°
β angle
72.80
°
γ angle
111.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPd5O6
Li
1.00 · 8.3%
Pd
5.00 · 41.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-0.7981
eV/atom
Corrected total energy
-67.2046
eV
Raw total energy
-62.9908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_87_spg12

Decomposition

Li2PdO3 PdO

Computed at

2023-04-21 16:02:12.284743

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: agm005233390).

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 agm005233390
data_agm005233390
_cell_length_a     5.37362
_cell_length_b     5.37362
_cell_length_c     6.22971
_cell_angle_alpha  72.80219
_cell_angle_beta   72.80219
_cell_angle_gamma  111.97446
_cell_volume       141.61087
_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 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.33530 0.66470 0.50000 1.00000
  Pd3 Pd 0.66470 0.33530 0.50000 1.00000
  Pd4 Pd 0.16518 0.83482 0.00000 1.00000
  Pd5 Pd 0.83482 0.16518 0.00000 1.00000
  O1 O 0.14588 0.14588 0.72834 1.00000
  O2 O 0.85412 0.85412 0.27166 1.00000
  O3 O 0.48678 0.82425 0.72581 1.00000
  O4 O 0.51322 0.17575 0.27419 1.00000
  O5 O 0.17575 0.51322 0.27419 1.00000
  O6 O 0.82425 0.48678 0.72581 1.00000
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