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Li3Ni4RhO8

Alexandria ALEX

Alex-ID: agm045807976 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li3Ni4RhO8
Alex-ID
agm045807976
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.39
ų
Cell a
5.8995
Å
Cell b
5.8995
Å
Cell c
5.9719
Å
α angle
60.30
°
β angle
119.70
°
γ angle
119.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ni4RhO8
Li
3.00 · 18.8%
Ni
4.00 · 25.0%
Rh
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.3480
eV/atom
Corrected total energy
-97.4622
eV
Raw total energy
-83.1879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
4.1911
Total magnetisation
5.9914
μB

Additional Information

Prototype ID

AB3C4D8_112_spg12

Decomposition

Li3Ni2RhO6 NiO

Computed at

2025-01-21 03:23:32

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: agm045807976).

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 agm045807976
data_agm045807976
_cell_length_a     5.89951
_cell_length_b     5.89951
_cell_length_c     5.97194
_cell_angle_alpha  60.29840
_cell_angle_beta   119.70160
_cell_angle_gamma  119.30941
_cell_volume       148.39262
_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
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  O1 O 0.26181 0.73819 0.75482 1.00000
  O2 O 0.25884 0.25902 0.24104 1.00000
  O3 O 0.74098 0.74116 0.24104 1.00000
  O4 O 0.75002 0.24998 0.72860 1.00000
  O5 O 0.24998 0.75002 0.27140 1.00000
  O6 O 0.25902 0.25884 0.75896 1.00000
  O7 O 0.74116 0.74098 0.75896 1.00000
  O8 O 0.73819 0.26181 0.24518 1.00000
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