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Li2Ru(RhO3)2

Alexandria ALEX

Alex-ID: agm004580751 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ru(RhO3)2
Alex-ID
agm004580751
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.01
ų
Cell a
5.3454
Å
Cell b
5.3454
Å
Cell c
5.1726
Å
α angle
99.77
°
β angle
99.77
°
γ angle
120.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ru(RhO3)2
Li
2.00 · 18.2%
Ru
1.00 · 9.1%
Rh
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-1.4618
eV/atom
Corrected total energy
-73.6357
eV
Raw total energy
-69.4219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
2.6181
Total magnetisation
2.0304
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Li4RuRhO6 RuRhO4 Li(RhO2)2 Rh

Computed at

2022-06-24 02:30:30.236615

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: agm004580751).

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 agm004580751
data_agm004580751
_cell_length_a     5.34541
_cell_length_b     5.34541
_cell_length_c     5.17261
_cell_angle_alpha  99.77017
_cell_angle_beta   99.77017
_cell_angle_gamma  120.94326
_cell_volume       119.01277
_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 0.82847 0.17153 0.00000 1.00000
  Li2 Li 0.17153 0.82847 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33747 0.66253 0.50000 1.00000
  Rh2 Rh 0.66253 0.33747 0.50000 1.00000
  O1 O 0.75904 0.75904 0.72686 1.00000
  O2 O 0.05809 0.40235 0.71511 1.00000
  O3 O 0.24096 0.24096 0.27314 1.00000
  O4 O 0.40235 0.05809 0.71511 1.00000
  O5 O 0.94191 0.59765 0.28489 1.00000
  O6 O 0.59765 0.94191 0.28489 1.00000
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