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Li3MnCuRhO6

Alexandria ALEX

Alex-ID: agm010958002 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Li3MnCuRhO6
Alex-ID
agm010958002
Elements
5
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
112.54
ų
Cell a
5.1439
Å
Cell b
5.1439
Å
Cell c
5.2101
Å
α angle
78.84
°
β angle
78.84
°
γ angle
118.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MnCuRhO6
Li
3.00 · 25.0%
Mn
1.00 · 8.3%
Cu
1.00 · 8.3%
Rh
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-1.7074
eV/atom
Corrected total energy
-76.6599
eV
Raw total energy
-70.7653
eV

Electronic Structure

Indirect band gap
0.2834
eV
Direct band gap
0.3484
eV
DOS at Fermi level
0.9287
Total magnetisation
4.0208
μB

Additional Information

Prototype ID

ABCD3E6_10_spg5

Decomposition

Li5Rh3O8 LiCu3(RhO3)2 Li2MnO3 CuO

Computed at

2024-05-04 11:44:55.143707

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: agm010958002).

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 agm010958002
data_agm010958002
_cell_length_a     5.14394
_cell_length_b     5.14394
_cell_length_c     5.21013
_cell_angle_alpha  78.83972
_cell_angle_beta   78.83972
_cell_angle_gamma  118.19996
_cell_volume       112.53712
_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 0.16845 0.83155 0.00000 1.00000
  Li2 Li 0.50474 0.49526 0.00000 1.00000
  Li3 Li 0.82942 0.17058 0.00000 1.00000
  Mn1 Mn 0.32980 0.67020 0.50000 1.00000
  Cu1 Cu 0.66323 0.33677 0.50000 1.00000
  Rh1 Rh 0.00063 0.99937 0.50000 1.00000
  O1 O 0.25193 0.26402 0.71960 1.00000
  O2 O 0.57324 0.90871 0.72076 1.00000
  O3 O 0.95543 0.60413 0.74830 1.00000
  O4 O 0.09129 0.42676 0.27924 1.00000
  O5 O 0.39587 0.04457 0.25170 1.00000
  O6 O 0.73598 0.74807 0.28040 1.00000
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