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Li5Fe(RhO4)2

Alexandria ALEX

Alex-ID: agm020274970 · Space group: P-1 (#2)

Basic Information

Formula
Li5Fe(RhO4)2
Alex-ID
agm020274970
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.63
ų
Cell a
5.1660
Å
Cell b
5.1218
Å
Cell c
6.0706
Å
α angle
89.81
°
β angle
107.48
°
γ angle
100.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Fe(RhO4)2
Li
5.00 · 31.3%
Fe
1.00 · 6.3%
Rh
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.8197
eV/atom
Corrected total energy
-101.5158
eV
Raw total energy
-93.1644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
7.8225
Total magnetisation
6.9211
μB

Additional Information

Prototype ID

AB2C5D8_56_spg2

Decomposition

Li2RhO3 LiFeO2

Computed at

2025-03-12 00:57:22

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: agm020274970).

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 agm020274970
data_agm020274970
_cell_length_a     5.16597
_cell_length_b     5.12181
_cell_length_c     6.07060
_cell_angle_alpha  89.81205
_cell_angle_beta   107.48079
_cell_angle_gamma  100.08867
_cell_volume       150.62748
_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 0.48196 0.77347 0.62039 1.00000
  Li2 Li 0.51804 0.22653 0.37961 1.00000
  Li3 Li 0.49752 0.75857 0.12881 1.00000
  Li4 Li 0.50248 0.24143 0.87119 1.00000
  Li5 Li 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.99908 0.50072 0.74656 1.00000
  Rh2 Rh 0.00092 0.49928 0.25344 1.00000
  O1 O 0.77153 0.60501 0.44051 1.00000
  O2 O 0.76737 0.13101 0.18080 1.00000
  O3 O 0.76842 0.62173 0.94166 1.00000
  O4 O 0.76321 0.13066 0.70085 1.00000
  O5 O 0.23263 0.86899 0.81920 1.00000
  O6 O 0.22847 0.39499 0.55949 1.00000
  O7 O 0.23679 0.86934 0.29915 1.00000
  O8 O 0.23158 0.37827 0.05834 1.00000
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