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LiLa2RuO5

Alexandria ALEX

Alex-ID: agm005144809 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiLa2RuO5
Alex-ID
agm005144809
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
282.06
ų
Cell a
5.8117
Å
Cell b
6.9666
Å
Cell c
6.9666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa2RuO5
Li
2.00 · 11.1%
La
4.00 · 22.2%
Ru
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2706
eV/atom
Formation energy
-2.6395
eV/atom
Corrected total energy
-139.1830
eV
Raw total energy
-132.1601
eV

Electronic Structure

Indirect band gap
0.3599
eV
Direct band gap
0.6664
eV
DOS at Fermi level
-0.0865
Total magnetisation
6.0013
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

LiLa2RuO6 Li3RuO4 La2O3 Ru

Computed at

2023-01-09 15:01:48.799614

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: agm005144809).

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 agm005144809
data_agm005144809
_cell_length_a     5.81168
_cell_length_b     6.96664
_cell_length_c     6.96664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.06421
_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 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.67925 0.17925 1.00000
  La2 La 0.50000 0.17925 0.32075 1.00000
  La3 La 0.50000 0.82075 0.67925 1.00000
  La4 La 0.50000 0.32075 0.82075 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24476 0.13444 0.63444 1.00000
  O4 O 0.24476 0.86556 0.36556 1.00000
  O5 O 0.24476 0.36556 0.13444 1.00000
  O6 O 0.24476 0.63444 0.86556 1.00000
  O7 O 0.75524 0.13444 0.63444 1.00000
  O8 O 0.75524 0.63444 0.86556 1.00000
  O9 O 0.75524 0.86556 0.36556 1.00000
  O10 O 0.75524 0.36556 0.13444 1.00000
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