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Ba2LiLaIrO6

Alexandria ALEX

Alex-ID: agm005265537 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba2LiLaIrO6
Alex-ID
agm005265537
Elements
5
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.15
ų
Cell a
5.8236
Å
Cell b
6.6924
Å
Cell c
7.6750
Å
α angle
123.55
°
β angle
88.35
°
γ angle
118.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiLaIrO6
Ba
2.00 · 18.2%
Li
1.00 · 9.1%
La
1.00 · 9.1%
Ir
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
-2.4726
eV/atom
Corrected total energy
-76.4952
eV
Raw total energy
-72.2815
eV

Electronic Structure

Indirect band gap
0.5856
eV
Direct band gap
0.5856
eV
DOS at Fermi level
-0.2584
Total magnetisation
3.0024
μB

Additional Information

Prototype ID

ABCD2E6_44_spg1

Decomposition

Ba3LiIrO6 Ba2LaIrO6 La2O3 Li2O Ir

Computed at

2023-05-05 07:27:08.378563

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: agm005265537).

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 agm005265537
data_agm005265537
_cell_length_a     5.82356
_cell_length_b     6.69243
_cell_length_c     7.67500
_cell_angle_alpha  123.54826
_cell_angle_beta   88.35332
_cell_angle_gamma  118.61506
_cell_volume       207.15411
_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 0.43308 0.05618 0.17418 1.00000
  Ba2 Ba 0.19777 0.58966 0.36180 1.00000
  Li1 Li 0.77362 0.75287 0.17783 1.00000
  La1 La 0.99339 0.22963 0.73344 1.00000
  Ir1 Ir 0.65921 0.67378 0.73918 1.00000
  O1 O 0.49686 0.61626 0.94012 1.00000
  O2 O 0.66042 0.00317 0.42742 1.00000
  O3 O 0.99095 0.04147 0.96828 1.00000
  O4 O 0.81262 0.68347 0.51579 1.00000
  O5 O 0.98398 0.57501 0.05858 1.00000
  O6 O 0.30019 0.34100 0.51798 1.00000
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