Li4Rh3O7

Alexandria ALEX

Alex-ID: agm008409652 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li4Rh3O7

Alex-ID

agm008409652

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

270.56

Å³

Cell a

5.0995

Cell b

5.2840

Cell c

10.5001

α angle

99.59

β angle

97.79

γ angle

100.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Rh3O7

8.00 · 28.6%

6.00 · 21.4%

14.00 · 50.0%

Energy & Stability

Energy above hull

0.0031

eV/atom

Formation energy

-1.6487

eV/atom

Corrected total energy

-174.9975

Raw total energy

-165.1655

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0152

DOS at Fermi level

12.3086

Total magnetisation

2.1157

μB

Additional Information

Prototype ID

A3B4C7_1_spg2

Decomposition

Li5Rh3O8 Li(RhO2)2 Rh

Computed at

2025-03-29 13:27:34

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: agm008409652).

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 agm008409652
data_agm008409652
_cell_length_a     5.09952
_cell_length_b     5.28403
_cell_length_c     10.50008
_cell_angle_alpha  99.59244
_cell_angle_beta   97.79309
_cell_angle_gamma  100.20753
_cell_volume       270.55992
_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 0.92951 0.72676 0.43451 1.00000
  Li2 Li 0.78551 0.14012 0.29916 1.00000
  Li3 Li 0.64784 0.57620 0.14957 1.00000
  Li4 Li 0.21449 0.85988 0.70084 1.00000
  Li5 Li 0.07049 0.27324 0.56549 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Li7 Li 0.35216 0.42380 0.85043 1.00000
  Li8 Li 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.35992 0.43095 0.36045 1.00000
  Rh2 Rh 0.64008 0.56905 0.63955 1.00000
  Rh3 Rh 0.21951 0.86103 0.21975 1.00000
  Rh4 Rh 0.07224 0.28661 0.07190 1.00000
  Rh5 Rh 0.92776 0.71339 0.92810 1.00000
  Rh6 Rh 0.78049 0.13897 0.78025 1.00000
  O1 O 0.29838 0.62427 0.53399 1.00000
  O2 O 0.15066 0.07864 0.38629 1.00000
  O3 O 0.02041 0.50144 0.24752 1.00000
  O4 O 0.58703 0.78300 0.81744 1.00000
  O5 O 0.44706 0.22501 0.68090 1.00000
  O6 O 0.88050 0.93109 0.10490 1.00000
  O7 O 0.73286 0.35534 0.95901 1.00000
  O8 O 0.55294 0.77499 0.31910 1.00000
  O9 O 0.41297 0.21700 0.18256 1.00000
  O10 O 0.26714 0.64466 0.04099 1.00000
  O11 O 0.84934 0.92136 0.61371 1.00000
  O12 O 0.70162 0.37573 0.46601 1.00000
  O13 O 0.11950 0.06891 0.89510 1.00000
  O14 O 0.97959 0.49856 0.75248 1.00000

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