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Li3FeRhO5

Alexandria ALEX

Alex-ID: agm021738596 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Li3FeRhO5
Alex-ID
agm021738596
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
188.96
ų
Cell a
7.9228
Å
Cell b
7.9228
Å
Cell c
5.1641
Å
α angle
83.89
°
β angle
96.11
°
γ angle
38.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3FeRhO5
Li
6.00 · 30.0%
Fe
2.00 · 10.0%
Rh
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.8637
eV/atom
Corrected total energy
-129.9677
eV
Raw total energy
-117.4788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0415
eV
DOS at Fermi level
9.8681
Total magnetisation
11.9453
μB

Additional Information

Prototype ID

ABC3D5_89_spg5

Decomposition

Li2RhO3 LiFeO2

Computed at

2024-12-28 03:24:06

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: agm021738596).

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 agm021738596
data_agm021738596
_cell_length_a     7.92280
_cell_length_b     7.92280
_cell_length_c     5.16413
_cell_angle_alpha  83.89353
_cell_angle_beta   96.10647
_cell_angle_gamma  38.07196
_cell_volume       188.96085
_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 0.10608 0.10608 0.50000 1.00000
  Li2 Li 0.68756 0.68756 0.50000 1.00000
  Li3 Li 0.29266 0.29266 0.50000 1.00000
  Li4 Li 0.90416 0.90416 0.50000 1.00000
  Li5 Li 0.50531 0.50531 0.50000 1.00000
  Li6 Li 0.19487 0.19487 0.00000 1.00000
  Fe1 Fe 0.00680 0.00680 0.00000 1.00000
  Fe2 Fe 0.60261 0.60261 0.00000 1.00000
  Rh1 Rh 0.79627 0.79627 0.00000 1.00000
  Rh2 Rh 0.39858 0.39858 0.00000 1.00000
  O1 O 0.25383 0.74247 0.76982 1.00000
  O2 O 0.84342 0.34699 0.76642 1.00000
  O3 O 0.46932 0.93075 0.75847 1.00000
  O4 O 0.05269 0.55860 0.77361 1.00000
  O5 O 0.65730 0.13754 0.77039 1.00000
  O6 O 0.93075 0.46932 0.24153 1.00000
  O7 O 0.55860 0.05269 0.22639 1.00000
  O8 O 0.13754 0.65730 0.22961 1.00000
  O9 O 0.74247 0.25383 0.23018 1.00000
  O10 O 0.34699 0.84342 0.23358 1.00000
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