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LaO3

Alexandria ALEX

Alex-ID: agm005284244 · Space group: C2/m (#12)

Basic Information

Formula
LaO3
Alex-ID
agm005284244
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.68
ų
Cell a
4.6782
Å
Cell b
3.9334
Å
Cell c
7.0249
Å
α angle
86.89
°
β angle
90.00
°
γ angle
126.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaO3
La
2.00 · 25.0%
O
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-2.6283
eV/atom
Corrected total energy
-60.6301
eV
Raw total energy
-56.4164
eV

Electronic Structure

Indirect band gap
2.3416
eV
Direct band gap
2.4506
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1909_spg12

Decomposition

LaO3

Computed at

2023-04-21 02:55:33.791216

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: agm005284244).

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 agm005284244
data_agm005284244
_cell_length_a     4.67817
_cell_length_b     3.93342
_cell_length_c     7.02492
_cell_angle_alpha  86.89401
_cell_angle_beta   89.99776
_cell_angle_gamma  126.49332
_cell_volume       103.68470
_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
  La1 La 0.25270 0.00545 0.24732 1.00000
  La2 La 0.74730 0.99455 0.75268 1.00000
  O1 O 0.15994 0.49999 0.99998 1.00000
  O2 O 0.34989 0.19969 0.70620 1.00000
  O3 O 0.84646 0.19286 0.39652 1.00000
  O4 O 0.65011 0.80031 0.29380 1.00000
  O5 O 0.84006 0.50001 0.00002 1.00000
  O6 O 0.15354 0.80714 0.60348 1.00000
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