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Li3FeCoRhO6

Alexandria ALEX

Alex-ID: agm010956754 · Space group: C2 (#5)

Basic Information

Formula
Li3FeCoRhO6
Alex-ID
agm010956754
Elements
5
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
112.59
ų
Cell a
5.1746
Å
Cell b
5.1746
Å
Cell c
5.1837
Å
α angle
80.91
°
β angle
80.91
°
γ angle
121.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3FeCoRhO6
Li
3.00 · 25.0%
Fe
1.00 · 8.3%
Co
1.00 · 8.3%
Rh
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-1.7852
eV/atom
Corrected total energy
-79.8515
eV
Raw total energy
-71.0308
eV

Electronic Structure

Indirect band gap
0.3770
eV
Direct band gap
0.4324
eV
DOS at Fermi level
0.1602
Total magnetisation
8.9777
μB

Additional Information

Prototype ID

ABCD3E6_10_spg5

Decomposition

Li3Fe2RhO6 Li5Rh3O8 LiCoO2 Li(RhO2)2 Rh

Computed at

2024-05-04 11:40:30.880861

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: agm010956754).

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 agm010956754
data_agm010956754
_cell_length_a     5.17459
_cell_length_b     5.17459
_cell_length_c     5.18371
_cell_angle_alpha  80.91089
_cell_angle_beta   80.91089
_cell_angle_gamma  121.06932
_cell_volume       112.59166
_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 0.16248 0.83752 0.50000 1.00000
  Li2 Li 0.50106 0.49894 0.50000 1.00000
  Li3 Li 0.83522 0.16478 0.50000 1.00000
  Fe1 Fe 0.33267 0.66733 0.00000 1.00000
  Co1 Co 0.66166 0.33834 0.00000 1.00000
  Rh1 Rh 0.00259 0.99741 0.00000 1.00000
  O1 O 0.74054 0.74323 0.76353 1.00000
  O2 O 0.07576 0.40783 0.77220 1.00000
  O3 O 0.41554 0.07604 0.76640 1.00000
  O4 O 0.59217 0.92424 0.22780 1.00000
  O5 O 0.92396 0.58446 0.23360 1.00000
  O6 O 0.25677 0.25946 0.23647 1.00000
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