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BaLi2RuO4

Alexandria ALEX

Alex-ID: agm004773541 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
BaLi2RuO4
Alex-ID
agm004773541
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
112.37
ų
Cell a
5.5170
Å
Cell b
5.3712
Å
Cell c
5.3712
Å
α angle
61.80
°
β angle
59.10
°
γ angle
59.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2RuO4
Ba
1.00 · 12.5%
Li
2.00 · 25.0%
Ru
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1903
eV/atom
Formation energy
-1.9534
eV/atom
Corrected total energy
-50.4862
eV
Raw total energy
-47.6771
eV

Electronic Structure

Indirect band gap
0.3087
eV
Direct band gap
0.3194
eV
DOS at Fermi level
2.3488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

Ba7Ru6O19 Li3RuO4 Li2O Ru

Computed at

2022-07-16 20:51:59.418721

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: agm004773541).

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 agm004773541
data_agm004773541
_cell_length_a     5.51700
_cell_length_b     5.37119
_cell_length_c     5.37119
_cell_angle_alpha  61.79783
_cell_angle_beta   59.09702
_cell_angle_gamma  59.09702
_cell_volume       112.36901
_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
  Ba1 Ba 0.00000 0.99999 0.00001 1.00000
  Li1 Li 0.25007 0.24998 0.24997 1.00000
  Li2 Li 0.74993 0.75003 0.75002 1.00000
  Ru1 Ru 0.50000 0.50001 0.49999 1.00000
  O1 O 0.46698 0.14534 0.53305 1.00000
  O2 O 0.14533 0.85469 0.46698 1.00000
  O3 O 0.85466 0.53302 0.14531 1.00000
  O4 O 0.53302 0.46695 0.85466 1.00000
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