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Li5Cu2Ni3O10

Alexandria ALEX

Alex-ID: agm005290024 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li5Cu2Ni3O10
Alex-ID
agm005290024
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
196.93
ų
Cell a
5.0545
Å
Cell b
5.9749
Å
Cell c
9.1456
Å
α angle
84.36
°
β angle
117.70
°
γ angle
124.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Cu2Ni3O10
Li
5.00 · 25.0%
Cu
2.00 · 10.0%
Ni
3.00 · 15.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-1.2741
eV/atom
Corrected total energy
-110.3041
eV
Raw total energy
-96.7892
eV

Electronic Structure

Indirect band gap
0.3400
eV
Direct band gap
0.4743
eV
DOS at Fermi level
0.0715
Total magnetisation
5.0398
μB

Additional Information

Prototype ID

A2B3C5D10_30_spg2

Decomposition

LiCuO2 LiNiO2

Computed at

2023-05-08 11:09:47.907437

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: agm005290024).

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 agm005290024
data_agm005290024
_cell_length_a     5.05448
_cell_length_b     5.97491
_cell_length_c     9.14561
_cell_angle_alpha  84.36259
_cell_angle_beta   117.70454
_cell_angle_gamma  124.28183
_cell_volume       196.93325
_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 0.23997 0.72007 0.45696 1.00000
  Li2 Li 0.45816 0.84504 0.76871 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.54184 0.15496 0.23129 1.00000
  Li5 Li 0.76003 0.27993 0.54304 1.00000
  Cu1 Cu 0.79458 0.65275 0.71074 1.00000
  Cu2 Cu 0.20542 0.34725 0.28926 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.20093 0.24470 0.85910 1.00000
  Ni3 Ni 0.79907 0.75530 0.14090 1.00000
  O1 O 0.66158 0.61229 0.89048 1.00000
  O2 O 0.49215 0.91737 0.06608 1.00000
  O3 O 0.95908 0.67837 0.56552 1.00000
  O4 O 0.12809 0.61615 0.21710 1.00000
  O5 O 0.76667 0.94747 0.65670 1.00000
  O6 O 0.23333 0.05253 0.34330 1.00000
  O7 O 0.87191 0.38385 0.78290 1.00000
  O8 O 0.04092 0.32163 0.43448 1.00000
  O9 O 0.50785 0.08263 0.93392 1.00000
  O10 O 0.33842 0.38771 0.10952 1.00000
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