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GaFeBr2

Alexandria ALEX

Alex-ID: agm002829787 · Space group: I-42d (#122)

Basic Information

Formula
GaFeBr2
Alex-ID
agm002829787
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
206.38
ų
Cell a
7.7719
Å
Cell b
7.7719
Å
Cell c
6.4712
Å
α angle
53.09
°
β angle
53.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFeBr2
Ga
2.00 · 25.0%
Br
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5206
eV/atom
Formation energy
-0.0596
eV/atom
Corrected total energy
-30.1522
eV
Raw total energy
-30.1522
eV

Electronic Structure

Indirect band gap
0.0496
eV
Direct band gap
0.0787
eV
DOS at Fermi level
5.3693
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

GaFe3 GaBr3

Computed at

2016-02-24 10:06:57

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: agm002829787).

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 agm002829787
data_agm002829787
_cell_length_a     7.77190
_cell_length_b     7.77190
_cell_length_c     6.47115
_cell_angle_alpha  53.09400
_cell_angle_beta   53.09400
_cell_angle_gamma  90.00000
_cell_volume       206.38363
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.54161 0.12500 0.25000 1.00000
  Br2 Br 0.20839 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.45839 0.75000 1.00000
  Br4 Br 0.87500 0.79161 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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