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Li2InRh3O8

Alexandria ALEX

Alex-ID: agm040299385 · Space group: R-3m (#166)

Basic Information

Formula
Li2InRh3O8
Alex-ID
agm040299385
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.72
ų
Cell a
6.3178
Å
Cell b
6.3178
Å
Cell c
6.3178
Å
α angle
58.38
°
β angle
58.38
°
γ angle
58.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2InRh3O8
Li
2.00 · 14.3%
In
1.00 · 7.1%
Rh
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-1.5534
eV/atom
Corrected total energy
-90.0650
eV
Raw total energy
-84.4467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
11.9182
Total magnetisation
1.6692
μB

Additional Information

Prototype ID

AB2C3D8_101_spg2

Decomposition

Li2RhO3 In2O3 Li(RhO2)2 RhO2

Computed at

2024-12-03 09:43:21

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: agm040299385).

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 agm040299385
data_agm040299385
_cell_length_a     6.31782
_cell_length_b     6.31782
_cell_length_c     6.31782
_cell_angle_alpha  58.38402
_cell_angle_beta   58.38402
_cell_angle_gamma  58.38402
_cell_volume       171.71815
_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 0.10312 0.10312 0.10312 1.00000
  Li2 Li 0.89688 0.89688 0.89688 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  O1 O 0.27027 0.27027 0.27027 1.00000
  O2 O 0.25165 0.25165 0.71267 1.00000
  O3 O 0.71267 0.25165 0.25165 1.00000
  O4 O 0.25165 0.71267 0.25165 1.00000
  O5 O 0.74835 0.28733 0.74835 1.00000
  O6 O 0.28733 0.74835 0.74835 1.00000
  O7 O 0.74835 0.74835 0.28733 1.00000
  O8 O 0.72973 0.72973 0.72973 1.00000
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