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Ba2LaO3

Alexandria ALEX

Alex-ID: agm005836367 · Space group: R-3c (#167)

Basic Information

Formula
Ba2LaO3
Alex-ID
agm005836367
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
244.15
ų
Cell a
6.5164
Å
Cell b
6.5164
Å
Cell c
7.6309
Å
α angle
64.72
°
β angle
64.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LaO3
Ba
4.00 · 33.3%
La
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3072
eV/atom
Formation energy
-2.7260
eV/atom
Corrected total energy
-80.0068
eV
Raw total energy
-75.7931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.6594
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

BaLa2O4 Ba BaO

Computed at

2023-08-24 01:39:13.076356

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: agm005836367).

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 agm005836367
data_agm005836367
_cell_length_a     6.51643
_cell_length_b     6.51643
_cell_length_c     7.63090
_cell_angle_alpha  64.72414
_cell_angle_beta   64.72415
_cell_angle_gamma  60.00000
_cell_volume       244.14716
_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 0.16808 0.16808 0.49575 1.00000
  Ba2 Ba 0.33192 0.33192 0.00425 1.00000
  Ba3 Ba 0.83192 0.83192 0.50425 1.00000
  Ba4 Ba 0.66808 0.66808 0.99575 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  O1 O 0.87064 0.62936 0.25000 1.00000
  O2 O 0.25000 0.87064 0.25000 1.00000
  O3 O 0.75000 0.12936 0.75000 1.00000
  O4 O 0.37064 0.75000 0.75000 1.00000
  O5 O 0.12936 0.37064 0.75000 1.00000
  O6 O 0.62936 0.25000 0.25000 1.00000
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