LiCa4(RuO4)3

Alexandria ALEX

Alex-ID: agm044950301 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiCa4(RuO4)3

Alex-ID

agm044950301

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

233.91

Å³

Cell a

5.3832

Cell b

5.5933

Cell c

7.7692

α angle

90.46

β angle

90.51

γ angle

89.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiCa4(RuO4)3

1.00 · 5.0%

4.00 · 20.0%

3.00 · 15.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0129

eV/atom

Formation energy

-2.2907

eV/atom

Corrected total energy

-143.0616

Raw total energy

-134.6341

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0146

DOS at Fermi level

7.6580

Total magnetisation

2.6886

μB

Additional Information

Prototype ID

AB3C4D12_86_spg1

Decomposition

LiCa3RuO6 Ca2Ru2O7 Li3RuO4

Computed at

2024-09-26 11:34:20.029105

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: agm044950301).

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 agm044950301
data_agm044950301
_cell_length_a     5.38322
_cell_length_b     5.59326
_cell_length_c     7.76915
_cell_angle_alpha  90.45684
_cell_angle_beta   90.50607
_cell_angle_gamma  89.87255
_cell_volume       233.91006
_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 0.00000 0.50000 0.00000 1.00000
  Ca1 Ca 0.51622 0.55401 0.76742 1.00000
  Ca2 Ca 0.98188 0.06961 0.77108 1.00000
  Ca3 Ca 0.48378 0.44599 0.23258 1.00000
  Ca4 Ca 0.01812 0.93039 0.22892 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
  O1 O 0.31172 0.71471 0.04315 1.00000
  O2 O 0.20292 0.20296 0.44243 1.00000
  O3 O 0.69973 0.29340 0.55752 1.00000
  O4 O 0.79000 0.80742 0.95735 1.00000
  O5 O 0.68828 0.28529 0.95685 1.00000
  O6 O 0.79708 0.79704 0.55757 1.00000
  O7 O 0.30027 0.70660 0.44248 1.00000
  O8 O 0.21000 0.19258 0.04265 1.00000
  O9 O 0.09682 0.47442 0.73587 1.00000
  O10 O 0.39846 0.97000 0.74596 1.00000
  O11 O 0.90318 0.52558 0.26413 1.00000
  O12 O 0.60154 0.03000 0.25404 1.00000

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