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Li3CuNiRhO6

Alexandria ALEX

Alex-ID: agm010957299 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Li3CuNiRhO6
Alex-ID
agm010957299
Elements
5
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
110.87
ų
Cell a
5.1785
Å
Cell b
5.1785
Å
Cell c
5.0801
Å
α angle
80.17
°
β angle
80.17
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3CuNiRhO6
Li
3.00 · 25.0%
Cu
1.00 · 8.3%
Ni
1.00 · 8.3%
Rh
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-1.4927
eV/atom
Corrected total energy
-70.6987
eV
Raw total energy
-64.3209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
5.0137
Total magnetisation
3.0120
μB

Additional Information

Prototype ID

ABCD3E6_10_spg5

Decomposition

LiCu2O3 Li3Ni2RhO6 Li2RhO3

Computed at

2024-04-07 13:19:16

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: agm010957299).

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 agm010957299
data_agm010957299
_cell_length_a     5.17847
_cell_length_b     5.17847
_cell_length_c     5.08006
_cell_angle_alpha  80.17494
_cell_angle_beta   80.17494
_cell_angle_gamma  120.01848
_cell_volume       110.87049
_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 0.16696 0.83304 0.50000 1.00000
  Li2 Li 0.50364 0.49636 0.50000 1.00000
  Li3 Li 0.82881 0.17119 0.50000 1.00000
  Cu1 Cu 0.66687 0.33313 0.00000 1.00000
  Ni1 Ni 0.33349 0.66651 0.00000 1.00000
  Rh1 Rh 0.99991 0.00009 0.00000 1.00000
  O1 O 0.25490 0.24775 0.22961 1.00000
  O2 O 0.59796 0.92986 0.23182 1.00000
  O3 O 0.91641 0.59134 0.22978 1.00000
  O4 O 0.07014 0.40204 0.76818 1.00000
  O5 O 0.40866 0.08359 0.77022 1.00000
  O6 O 0.75225 0.74510 0.77039 1.00000
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