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Ba2La(IrO4)3

Alexandria ALEX

Alex-ID: agm004493435 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2La(IrO4)3
Alex-ID
agm004493435
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
259.84
ų
Cell a
6.9738
Å
Cell b
6.9738
Å
Cell c
6.9738
Å
α angle
63.78
°
β angle
63.78
°
γ angle
63.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2La(IrO4)3
Ba
2.00 · 11.1%
La
1.00 · 5.6%
Ir
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-2.0229
eV/atom
Corrected total energy
-131.2664
eV
Raw total energy
-122.8389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3000
Total magnetisation
1.9372
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

La2IrO6 Ba4Ir6O19 BaO10 LaO2

Computed at

2022-06-20 15:39:43.725488

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: agm004493435).

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 agm004493435
data_agm004493435
_cell_length_a     6.97380
_cell_length_b     6.97380
_cell_length_c     6.97380
_cell_angle_alpha  63.78284
_cell_angle_beta   63.78284
_cell_angle_gamma  63.78284
_cell_volume       259.84078
_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 0.61071 0.61071 0.61071 1.00000
  Ba2 Ba 0.38929 0.38929 0.38929 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.28827 0.28827 0.87735 1.00000
  O2 O 0.86953 0.86953 0.41931 1.00000
  O3 O 0.41931 0.86953 0.86953 1.00000
  O4 O 0.87735 0.28827 0.28827 1.00000
  O5 O 0.86953 0.41931 0.86953 1.00000
  O6 O 0.28827 0.87735 0.28827 1.00000
  O7 O 0.71173 0.71173 0.12265 1.00000
  O8 O 0.13047 0.13047 0.58069 1.00000
  O9 O 0.58069 0.13047 0.13047 1.00000
  O10 O 0.12265 0.71173 0.71173 1.00000
  O11 O 0.13047 0.58069 0.13047 1.00000
  O12 O 0.71173 0.12265 0.71173 1.00000
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