Li4FeRh2O7

Alexandria ALEX

Alex-ID: agm020139416 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4FeRh2O7

Alex-ID

agm020139416

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

267.03

Å³

Cell a

5.2206

Cell b

6.6766

Cell c

7.9391

α angle

84.56

β angle

77.21

γ angle

82.70

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4FeRh2O7

8.00 · 28.6%

2.00 · 7.1%

4.00 · 14.3%

14.00 · 50.0%

Energy & Stability

Energy above hull

0.0141

eV/atom

Formation energy

-1.7856

eV/atom

Corrected total energy

-181.0524

Raw total energy

-165.7544

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0262

DOS at Fermi level

13.7842

Total magnetisation

12.0689

μB

Additional Information

Prototype ID

AB2C4D7_101_spg1

Decomposition

Li3Fe2RhO6 Li5Rh3O8

Computed at

2025-03-12 01:05:43

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: agm020139416).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020139416
data_agm020139416
_cell_length_a     5.22056
_cell_length_b     6.67663
_cell_length_c     7.93914
_cell_angle_alpha  84.55986
_cell_angle_beta   77.20667
_cell_angle_gamma  82.69637
_cell_volume       267.02946
_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 0.79733 0.44181 0.91879 1.00000
  Li2 Li 0.93218 0.13516 0.64388 1.00000
  Li3 Li 0.63927 0.71758 0.21451 1.00000
  Li4 Li 0.49649 0.99745 0.51124 1.00000
  Li5 Li 0.34733 0.29101 0.78217 1.00000
  Li6 Li 0.21023 0.56742 0.05669 1.00000
  Li7 Li 0.08153 0.85195 0.37198 1.00000
  Li8 Li 0.14392 0.71426 0.71334 1.00000
  Fe1 Fe 0.00484 0.99004 0.99152 1.00000
  Fe2 Fe 0.70978 0.57966 0.57925 1.00000
  Rh1 Rh 0.28119 0.43592 0.43556 1.00000
  Rh2 Rh 0.42964 0.14037 0.14022 1.00000
  Rh3 Rh 0.57352 0.85223 0.85270 1.00000
  Rh4 Rh 0.85592 0.28775 0.28721 1.00000
  O1 O 0.67843 0.12807 0.89938 1.00000
  O2 O 0.81061 0.85206 0.61058 1.00000
  O3 O 0.53110 0.41269 0.19343 1.00000
  O4 O 0.40303 0.70254 0.46430 1.00000
  O5 O 0.25584 0.99661 0.76169 1.00000
  O6 O 0.10375 0.27280 0.04590 1.00000
  O7 O 0.96427 0.56195 0.33168 1.00000
  O8 O 0.88209 0.72602 0.96461 1.00000
  O9 O 0.02915 0.43028 0.66742 1.00000
  O10 O 0.75175 0.01576 0.23902 1.00000
  O11 O 0.60506 0.30010 0.52707 1.00000
  O12 O 0.47738 0.57519 0.81737 1.00000
  O13 O 0.32332 0.86451 0.09638 1.00000
  O14 O 0.18107 0.15880 0.38210 1.00000

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