Li3(RuO4)2

Alexandria ALEX

Alex-ID: agm005648090 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula

Li3(RuO4)2

Alex-ID

agm005648090

Elements

Sites

Space group

Cmce (#64)

Crystal system

orthorhombic

Volume

316.25

Å³

Cell a

6.2648

Cell b

6.6931

Cell c

8.5343

α angle

90.00

β angle

90.00

γ angle

117.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3(RuO4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0162

eV/atom

Formation energy

-1.6385

eV/atom

Corrected total energy

-170.5174

Raw total energy

-159.2808

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0133

DOS at Fermi level

12.2132

Total magnetisation

5.9088

μB

Additional Information

Prototype ID

A2B3C8_25_spg64

Decomposition

LiRuO4 Li3RuO4

Computed at

2023-06-16 00:21:13.633241

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: agm005648090).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005648090
data_agm005648090
_cell_length_a     6.26476
_cell_length_b     6.69315
_cell_length_c     8.53434
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  117.90440
_cell_volume       316.24505
_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 0.62363 0.74726 0.25000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.87637 0.25274 0.75000 1.00000
  Li4 Li 0.12363 0.74726 0.25000 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Li6 Li 0.37637 0.25274 0.75000 1.00000
  Ru1 Ru 0.62933 0.25866 0.11892 1.00000
  Ru2 Ru 0.87067 0.74134 0.61892 1.00000
  Ru3 Ru 0.12933 0.25866 0.38108 1.00000
  Ru4 Ru 0.37067 0.74134 0.88108 1.00000
  O1 O 0.61160 0.76225 0.99975 1.00000
  O2 O 0.65065 0.76225 0.50025 1.00000
  O3 O 0.99002 0.98004 0.74966 1.00000
  O4 O 0.74251 0.48502 0.72640 1.00000
  O5 O 0.50998 0.01996 0.24966 1.00000
  O6 O 0.75749 0.51498 0.22640 1.00000
  O7 O 0.11160 0.76225 0.50025 1.00000
  O8 O 0.84935 0.23775 0.00025 1.00000
  O9 O 0.15065 0.76225 0.99975 1.00000
  O10 O 0.88840 0.23775 0.49975 1.00000
  O11 O 0.00998 0.01996 0.25034 1.00000
  O12 O 0.49002 0.98004 0.75034 1.00000
  O13 O 0.25749 0.51498 0.27360 1.00000
  O14 O 0.24251 0.48502 0.77360 1.00000
  O15 O 0.34935 0.23775 0.49975 1.00000
  O16 O 0.38840 0.23775 0.00025 1.00000

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