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Li3(RuO3)2

Alexandria ALEX

Alex-ID: agm005241010 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Li3(RuO3)2
Alex-ID
agm005241010
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
188.14
ų
Cell a
6.1517
Å
Cell b
6.1517
Å
Cell c
6.1158
Å
α angle
79.98
°
β angle
79.98
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(RuO3)2
Li
6.00 · 27.3%
Ru
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.3712
eV/atom
Formation energy
-1.4338
eV/atom
Corrected total energy
-139.6291
eV
Raw total energy
-131.2016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
15.1870
Total magnetisation
1.3423
μB

Additional Information

Prototype ID

A2B3C6_151_spg15

Decomposition

Li3RuO4 RuO2

Computed at

2023-05-08 23:14:35.412379

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: agm005241010).

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 agm005241010
data_agm005241010
_cell_length_a     6.15166
_cell_length_b     6.15166
_cell_length_c     6.11580
_cell_angle_alpha  79.97860
_cell_angle_beta   79.97860
_cell_angle_gamma  119.89488
_cell_volume       188.14200
_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 0.39482 0.60518 0.75000 1.00000
  Li2 Li 0.25352 0.74648 0.25000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Li4 Li 0.74648 0.25352 0.75000 1.00000
  Li5 Li 0.60518 0.39482 0.25000 1.00000
  Li6 Li 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.15741 0.32323 0.49914 1.00000
  Ru2 Ru 0.32323 0.15741 0.99914 1.00000
  Ru3 Ru 0.67677 0.84259 0.00086 1.00000
  Ru4 Ru 0.84259 0.67677 0.50086 1.00000
  O1 O 0.03947 0.19587 0.87084 1.00000
  O2 O 0.12058 0.60893 0.61515 1.00000
  O3 O 0.30448 0.45356 0.13110 1.00000
  O4 O 0.39107 0.87942 0.88485 1.00000
  O5 O 0.19587 0.03947 0.37084 1.00000
  O6 O 0.54644 0.69552 0.36890 1.00000
  O7 O 0.45356 0.30448 0.63110 1.00000
  O8 O 0.80413 0.96053 0.62916 1.00000
  O9 O 0.60893 0.12058 0.11515 1.00000
  O10 O 0.69552 0.54644 0.86890 1.00000
  O11 O 0.87942 0.39107 0.38485 1.00000
  O12 O 0.96053 0.80413 0.12916 1.00000
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