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LiCu2(RhO2)4

Alexandria ALEX

Alex-ID: agm005284753 · Space group: Imm2 (#44)

Basic Information

Formula
LiCu2(RhO2)4
Alex-ID
agm005284753
Elements
4
Sites
15
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
172.43
ų
Cell a
6.2406
Å
Cell b
6.2406
Å
Cell c
6.2406
Å
α angle
119.99
°
β angle
119.55
°
γ angle
90.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu2(RhO2)4
Li
1.00 · 6.7%
Cu
2.00 · 13.3%
Rh
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-1.0631
eV/atom
Corrected total energy
-95.2511
eV
Raw total energy
-89.6327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.3774
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB2C4D8_133_spg44

Decomposition

Li(RhO2)2 CuRhO2

Computed at

2023-05-06 22:26:01.924376

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: agm005284753).

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 agm005284753
data_agm005284753
_cell_length_a     6.24055
_cell_length_b     6.24055
_cell_length_c     6.24055
_cell_angle_alpha  119.99464
_cell_angle_beta   119.55270
_cell_angle_gamma  90.39289
_cell_volume       172.43218
_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 0.06584 0.56584 0.50000 1.00000
  Cu1 Cu 0.97642 0.97642 0.00000 1.00000
  Cu2 Cu 0.33473 0.83473 0.50000 1.00000
  Rh1 Rh 0.59818 0.34937 0.24882 1.00000
  Rh2 Rh 0.10055 0.34937 0.75118 1.00000
  Rh3 Rh 0.60567 0.85400 0.24833 1.00000
  Rh4 Rh 0.60567 0.35734 0.75167 1.00000
  O1 O 0.79990 0.58753 0.21237 1.00000
  O2 O 0.36905 0.58186 0.21280 1.00000
  O3 O 0.84259 0.56287 0.72028 1.00000
  O4 O 0.36905 0.15625 0.78720 1.00000
  O5 O 0.37516 0.58753 0.78763 1.00000
  O6 O 0.39299 0.11460 0.27839 1.00000
  O7 O 0.83621 0.11460 0.72161 1.00000
  O8 O 0.84259 0.12230 0.27972 1.00000
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