Sr4Li(RuO4)3

Alexandria ALEX

Alex-ID: agm003226502 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr4Li(RuO4)3

Alex-ID

agm003226502

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

250.90

Å³

Cell a

5.5777

Cell b

5.6262

Cell c

7.9958

α angle

90.02

β angle

89.41

γ angle

89.83

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr4Li(RuO4)3

4.00 · 20.0%

1.00 · 5.0%

3.00 · 15.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0109

eV/atom

Formation energy

-2.2612

eV/atom

Corrected total energy

-141.2219

Raw total energy

-132.7944

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0168

DOS at Fermi level

10.8255

Total magnetisation

7.1059

μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

SrRuO3 Sr3LiRu2O9

Computed at

2021-12-07 22:04:01.236921

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: agm003226502).

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 agm003226502
data_agm003226502
_cell_length_a     5.57769
_cell_length_b     5.62619
_cell_length_c     7.99580
_cell_angle_alpha  90.02417
_cell_angle_beta   89.40944
_cell_angle_gamma  89.83044
_cell_volume       250.90300
_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
  Sr1 Sr 0.51452 0.50243 0.76726 1.00000
  Sr2 Sr 0.01883 0.00500 0.76711 1.00000
  Sr3 Sr 0.48548 0.49757 0.23274 1.00000
  Sr4 Sr 0.98117 0.99500 0.23289 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  O1 O 0.74824 0.73072 0.02534 1.00000
  O2 O 0.20440 0.79065 0.46947 1.00000
  O3 O 0.29055 0.29575 0.53253 1.00000
  O4 O 0.76709 0.25139 0.97882 1.00000
  O5 O 0.25176 0.26928 0.97466 1.00000
  O6 O 0.79560 0.20935 0.53053 1.00000
  O7 O 0.70945 0.70425 0.46747 1.00000
  O8 O 0.23291 0.74861 0.02118 1.00000
  O9 O 0.49508 0.95194 0.73548 1.00000
  O10 O 0.98943 0.56204 0.74626 1.00000
  O11 O 0.50492 0.04806 0.26452 1.00000
  O12 O 0.01057 0.43796 0.25374 1.00000

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