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Ba2LaIn3O8

Alexandria ALEX

Alex-ID: agm004670577 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ba2LaIn3O8
Alex-ID
agm004670577
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
250.11
ų
Cell a
6.8803
Å
Cell b
6.8803
Å
Cell c
7.2801
Å
α angle
61.80
°
β angle
61.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LaIn3O8
Ba
2.00 · 14.3%
La
1.00 · 7.1%
In
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-2.4833
eV/atom
Corrected total energy
-91.5142
eV
Raw total energy
-85.8959
eV

Electronic Structure

Indirect band gap
1.6125
eV
Direct band gap
1.6482
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

LaInO3 Ba2In2O5

Computed at

2022-06-22 19:11:45.094299

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: agm004670577).

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 agm004670577
data_agm004670577
_cell_length_a     6.88032
_cell_length_b     6.88032
_cell_length_c     7.28010
_cell_angle_alpha  61.80052
_cell_angle_beta   61.80052
_cell_angle_gamma  60.00000
_cell_volume       250.11371
_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 0.12416 0.12416 0.62752 1.00000
  Ba2 Ba 0.49586 0.49586 0.51242 1.00000
  La1 La 0.89393 0.89393 0.31821 1.00000
  In1 In 0.49869 0.00293 0.99968 1.00000
  In2 In 0.00293 0.49869 0.99968 1.00000
  In3 In 0.49869 0.49869 0.99968 1.00000
  O1 O 0.26745 0.26745 0.19766 1.00000
  O2 O 0.73419 0.73419 0.79741 1.00000
  O3 O 0.24095 0.24095 0.82229 1.00000
  O4 O 0.69580 0.24095 0.82229 1.00000
  O5 O 0.24095 0.69580 0.82229 1.00000
  O6 O 0.75519 0.28868 0.20095 1.00000
  O7 O 0.28868 0.75519 0.20095 1.00000
  O8 O 0.75519 0.75519 0.20095 1.00000
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