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Li2RuO3

Alexandria ALEX

Alex-ID: agm005690296 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Li2RuO3
Alex-ID
agm005690296
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
108.41
ų
Cell a
2.9883
Å
Cell b
3.8693
Å
Cell c
9.3762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2RuO3
Li
4.00 · 33.3%
Ru
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.8442
eV/atom
Corrected total energy
-78.0871
eV
Raw total energy
-73.8734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.7376
Total magnetisation
0.7750
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Li2RuO3

Computed at

2023-08-22 07:43:53.948215

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: agm005690296).

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 agm005690296
data_agm005690296
_cell_length_a     2.98834
_cell_length_b     3.86930
_cell_length_c     9.37616
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       108.41447
_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 0.50000 0.75005 0.81464 1.00000
  Li2 Li 0.00000 0.24995 0.68536 1.00000
  Li3 Li 0.50000 0.75005 0.18536 1.00000
  Li4 Li 0.00000 0.24995 0.31464 1.00000
  Ru1 Ru 0.50000 0.74994 0.50000 1.00000
  Ru2 Ru 0.00000 0.25006 0.00000 1.00000
  O1 O 0.50000 0.24989 0.50000 1.00000
  O2 O 0.00000 0.75011 0.00000 1.00000
  O3 O 0.00000 0.74992 0.34618 1.00000
  O4 O 0.50000 0.25008 0.15382 1.00000
  O5 O 0.00000 0.74992 0.65382 1.00000
  O6 O 0.50000 0.25008 0.84618 1.00000
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