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Ba2LiTbIrO6

Alexandria ALEX

Alex-ID: agm005237501 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ba2LiTbIrO6
Alex-ID
agm005237501
Elements
5
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.16
ų
Cell a
6.1418
Å
Cell b
6.1418
Å
Cell c
6.1418
Å
α angle
122.46
°
β angle
121.08
°
γ angle
86.96
°

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
0.1432
eV/atom
Formation energy
-2.5391
eV/atom
Corrected total energy
-76.9321
eV
Raw total energy
-72.7183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0450
eV
DOS at Fermi level
4.7010
Total magnetisation
1.0401
μB

Additional Information

Prototype ID

ABCD2E6_41_spg1

Decomposition

BaLiTbO3 Ba2TbIrO6 Ba3LiIrO6 Li2O Ir

Computed at

2023-04-21 10:14:29.340892

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: agm005237501).

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 agm005237501
data_agm005237501
_cell_length_a     6.14176
_cell_length_b     6.14176
_cell_length_c     6.14176
_cell_angle_alpha  122.45862
_cell_angle_beta   121.08452
_cell_angle_gamma  86.96234
_cell_volume       159.15842
_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 0.79384 0.29384 0.50000 1.00000
  Ba2 Ba 0.20616 0.70616 0.50000 1.00000
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.74997 0.23021 0.98017 1.00000
  O2 O 0.23249 0.23249 0.00000 1.00000
  O3 O 0.76751 0.76751 0.00000 1.00000
  O4 O 0.25003 0.23021 0.48024 1.00000
  O5 O 0.25003 0.76979 0.01983 1.00000
  O6 O 0.74997 0.76979 0.51976 1.00000
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