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Li3Ni4PdO8

Alexandria ALEX

Alex-ID: agm045990912 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li3Ni4PdO8
Alex-ID
agm045990912
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.58
ų
Cell a
5.9178
Å
Cell b
5.9178
Å
Cell c
5.9691
Å
α angle
60.19
°
β angle
119.81
°
γ angle
119.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ni4PdO8
Li
3.00 · 18.8%
Ni
4.00 · 25.0%
Pd
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.2869
eV/atom
Corrected total energy
-94.3255
eV
Raw total energy
-80.0511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
4.3311
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB3C4D8_112_spg12

Decomposition

Li5Ni3(PdO5)2 LiNi5O6

Computed at

2024-12-11 01:14:52

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: agm045990912).

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 agm045990912
data_agm045990912
_cell_length_a     5.91778
_cell_length_b     5.91778
_cell_length_c     5.96906
_cell_angle_alpha  60.18564
_cell_angle_beta   119.81436
_cell_angle_gamma  119.68035
_cell_volume       148.58175
_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 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  O1 O 0.74234 0.25766 0.25184 1.00000
  O2 O 0.74139 0.74178 0.75833 1.00000
  O3 O 0.25822 0.25861 0.75833 1.00000
  O4 O 0.25016 0.74984 0.27042 1.00000
  O5 O 0.74984 0.25016 0.72958 1.00000
  O6 O 0.74178 0.74139 0.24167 1.00000
  O7 O 0.25861 0.25822 0.24167 1.00000
  O8 O 0.25766 0.74234 0.74816 1.00000
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