Navigation

HEAS Data Platform · Materials Science Database

LaBrO2

Alexandria ALEX

Alex-ID: agm005491361 · Space group: P2_1/m (#11)

Basic Information

Formula
LaBrO2
Alex-ID
agm005491361
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
154.65
ų
Cell a
4.4865
Å
Cell b
5.2094
Å
Cell c
6.8801
Å
α angle
74.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBrO2
La
2.00 · 25.0%
Br
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-2.4325
eV/atom
Corrected total energy
-52.4935
eV
Raw total energy
-49.6843
eV

Electronic Structure

Indirect band gap
3.2508
eV
Direct band gap
3.3576
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1000_spg11

Decomposition

LaBrO La(BrO3)3 LaO2

Computed at

2023-03-19 02:57:44.872370

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: agm005491361).

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 agm005491361
data_agm005491361
_cell_length_a     4.48645
_cell_length_b     5.20941
_cell_length_c     6.88014
_cell_angle_alpha  74.10775
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.65497
_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 0.75000 0.80339 0.34416 1.00000
  La2 La 0.25000 0.19661 0.65584 1.00000
  Br1 Br 0.75000 0.78182 0.89814 1.00000
  Br2 Br 0.25000 0.21818 0.10186 1.00000
  O1 O 0.75000 0.24698 0.45839 1.00000
  O2 O 0.25000 0.75302 0.54161 1.00000
  O3 O 0.75000 0.38570 0.62159 1.00000
  O4 O 0.25000 0.61430 0.37841 1.00000
Get direct link