Navigation

HEAS Data Platform · Materials Science Database

LaGa3Br5

Alexandria ALEX

Alex-ID: agm072823985 · Space group: P1 (#1)

Basic Information

Formula
LaGa3Br5
Alex-ID
agm072823985
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
306.84
ų
Cell a
4.8235
Å
Cell b
5.7624
Å
Cell c
11.4156
Å
α angle
97.90
°
β angle
102.34
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGa3Br5
La
1.00 · 11.1%
Ga
3.00 · 33.3%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1616
eV/atom
Formation energy
-0.9803
eV/atom
Corrected total energy
-31.2021
eV
Raw total energy
-31.2021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1101_spg1

Decomposition

GaBr Ga LaBr3

Computed at

2024-09-24 08:37:58.349243

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: agm072823985).

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 agm072823985
data_agm072823985
_cell_length_a     4.82348
_cell_length_b     5.76240
_cell_length_c     11.41563
_cell_angle_alpha  97.89656
_cell_angle_beta   102.33990
_cell_angle_gamma  90.22022
_cell_volume       306.84450
_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 0.14463 0.58036 0.68017 1.00000
  Ga1 Ga 0.95443 0.46138 0.27800 1.00000
  Ga2 Ga 0.30268 0.54081 0.99162 1.00000
  Ga3 Ga 0.41755 0.38966 0.20702 1.00000
  Br1 Br 0.36667 0.94573 0.16023 1.00000
  Br2 Br 0.18782 0.10161 0.76911 1.00000
  Br3 Br 0.03066 0.80540 0.45057 1.00000
  Br4 Br 0.74019 0.65324 0.87105 1.00000
  Br5 Br 0.57740 0.36774 0.54879 1.00000
Get direct link