Li7Cr4RhO12

Alexandria ALEX

Alex-ID: agm021256644 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li7Cr4RhO12

Alex-ID

agm021256644

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

219.77

Å³

Cell a

5.1349

Cell b

5.9268

Cell c

7.8235

α angle

78.73

β angle

77.51

γ angle

72.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li7Cr4RhO12

7.00 · 29.2%

4.00 · 16.7%

1.00 · 4.2%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0149

eV/atom

Formation energy

-2.1813

eV/atom

Corrected total energy

-171.0922

Raw total energy

-154.6127

Electronic Structure

Indirect band gap

0.1230

Direct band gap

0.1254

DOS at Fermi level

2.9073

Total magnetisation

9.9824

μB

Additional Information

Prototype ID

AB4C7D12_34_spg1

Decomposition

Li3CrO4 Li2RhO3 LiCrO2

Computed at

2024-08-14 10:55:07.977928

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: agm021256644).

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 agm021256644
data_agm021256644
_cell_length_a     5.13491
_cell_length_b     5.92681
_cell_length_c     7.82348
_cell_angle_alpha  78.73412
_cell_angle_beta   77.50639
_cell_angle_gamma  72.72842
_cell_volume       219.77018
_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 0.49940 0.17159 0.84252 1.00000
  Li2 Li 0.49982 0.00067 0.49847 1.00000
  Li3 Li 0.50676 0.82503 0.16224 1.00000
  Li4 Li 0.49860 0.65632 0.84008 1.00000
  Li5 Li 0.49551 0.50046 0.49187 1.00000
  Li6 Li 0.50542 0.34340 0.16137 1.00000
  Li7 Li 0.99261 0.49901 0.00456 1.00000
  Cr1 Cr 0.00578 0.00308 0.00236 1.00000
  Cr2 Cr 0.99700 0.17276 0.32863 1.00000
  Cr3 Cr 0.99608 0.66517 0.32809 1.00000
  Cr4 Cr 0.00277 0.33353 0.67006 1.00000
  Rh1 Rh 0.00370 0.82873 0.67195 1.00000
  O1 O 0.77489 0.30922 0.91211 1.00000
  O2 O 0.77674 0.16301 0.58060 1.00000
  O3 O 0.77179 0.99797 0.24382 1.00000
  O4 O 0.77644 0.84689 0.91400 1.00000
  O5 O 0.77136 0.65963 0.58120 1.00000
  O6 O 0.76276 0.49694 0.25786 1.00000
  O7 O 0.23619 0.00597 0.75822 1.00000
  O8 O 0.22169 0.83734 0.41857 1.00000
  O9 O 0.22260 0.68948 0.08539 1.00000
  O10 O 0.23547 0.50267 0.74135 1.00000
  O11 O 0.22391 0.33703 0.41807 1.00000
  O12 O 0.22272 0.15410 0.08661 1.00000

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