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Li3Ni3PdO8

Alexandria ALEX

Alex-ID: agm045008222 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3Ni3PdO8
Alex-ID
agm045008222
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
145.85
ų
Cell a
5.9031
Å
Cell b
5.9031
Å
Cell c
5.9031
Å
α angle
60.12
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ni3PdO8
Li
3.00 · 20.0%
Ni
3.00 · 20.0%
Pd
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-1.2417
eV/atom
Corrected total energy
-86.5776
eV
Raw total energy
-74.4672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
5.8987
Total magnetisation
2.9977
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Li5Ni3(PdO5)2 LiNi5O6 LiNi2O3 LiO8

Computed at

2024-12-31 10:13:19

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: agm045008222).

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 agm045008222
data_agm045008222
_cell_length_a     5.90313
_cell_length_b     5.90313
_cell_length_c     5.90313
_cell_angle_alpha  60.12097
_cell_angle_beta   60.12097
_cell_angle_gamma  60.12097
_cell_volume       145.85458
_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
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.26490 0.26490 0.26490 1.00000
  O2 O 0.73510 0.73510 0.73510 1.00000
  O3 O 0.76154 0.76154 0.24896 1.00000
  O4 O 0.24896 0.76154 0.76154 1.00000
  O5 O 0.76154 0.24896 0.76154 1.00000
  O6 O 0.23846 0.23846 0.75104 1.00000
  O7 O 0.75104 0.23846 0.23846 1.00000
  O8 O 0.23846 0.75104 0.23846 1.00000
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