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Ba2LiTbIrO6

Alexandria ALEX

Alex-ID: agm005231353 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ba2LiTbIrO6
Alex-ID
agm005231353
Elements
5
Sites
11
Space group
R3m (#160)
Crystal system
trigonal
Volume
162.13
ų
Cell a
6.3871
Å
Cell b
6.3871
Å
Cell c
6.3871
Å
α angle
54.84
°
β angle
54.84
°
γ angle
54.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiTbIrO6
Ba
2.00 · 18.2%
Li
1.00 · 9.1%
Tb
1.00 · 9.1%
Ir
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-2.5403
eV/atom
Corrected total energy
-76.9447
eV
Raw total energy
-72.7309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4864
Total magnetisation
1.0133
μB

Additional Information

Prototype ID

ABCD2E6_35_spg8

Decomposition

BaLiTbO3 Ba2TbIrO6 Ba3LiIrO6 Li2O Ir

Computed at

2023-04-21 10:12:59.491295

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: agm005231353).

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 agm005231353
data_agm005231353
_cell_length_a     6.38715
_cell_length_b     6.38715
_cell_length_c     6.38715
_cell_angle_alpha  54.84421
_cell_angle_beta   54.84421
_cell_angle_gamma  54.84421
_cell_volume       162.13269
_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 0.74793 0.74793 0.74793 1.00000
  Ba2 Ba 0.28937 0.28937 0.28937 1.00000
  Li1 Li 0.12962 0.12962 0.12962 1.00000
  Tb1 Tb 0.50535 0.50535 0.50535 1.00000
  Ir1 Ir 0.99038 0.99038 0.99038 1.00000
  O1 O 0.23407 0.23407 0.75650 1.00000
  O2 O 0.23393 0.75934 0.75934 1.00000
  O3 O 0.75650 0.23407 0.23407 1.00000
  O4 O 0.75934 0.23393 0.75934 1.00000
  O5 O 0.75934 0.75934 0.23393 1.00000
  O6 O 0.23407 0.75650 0.23407 1.00000
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