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Na3LiRh3O8

Alexandria ALEX

Alex-ID: agm004683055 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na3LiRh3O8
Alex-ID
agm004683055
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.94
ų
Cell a
6.1524
Å
Cell b
6.1525
Å
Cell c
6.3862
Å
α angle
118.81
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LiRh3O8
Na
3.00 · 20.0%
Li
1.00 · 6.7%
Rh
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-1.5161
eV/atom
Corrected total energy
-90.3328
eV
Raw total energy
-84.7145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.5884
Total magnetisation
1.0049
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Na4LiRh3O8 Na3Rh3O8 Na(RhO2)2 Li2RhO3

Computed at

2023-02-08 20:31:51.435400

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: agm004683055).

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 agm004683055
data_agm004683055
_cell_length_a     6.15241
_cell_length_b     6.15247
_cell_length_c     6.38618
_cell_angle_alpha  118.80655
_cell_angle_beta   89.99966
_cell_angle_gamma  120.00205
_cell_volume       173.94489
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  O1 O 0.26464 0.52928 0.29401 1.00000
  O2 O 0.73536 0.47072 0.70599 1.00000
  O3 O 0.76052 0.52107 0.30742 1.00000
  O4 O 0.23948 0.47893 0.69258 1.00000
  O5 O 0.76051 0.04685 0.30742 1.00000
  O6 O 0.23949 0.95315 0.69258 1.00000
  O7 O 0.28630 0.04683 0.30738 1.00000
  O8 O 0.71370 0.95317 0.69262 1.00000
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