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GaBr2F

Alexandria ALEX

Alex-ID: agm005704731 · Space group: Pnna (#52)

Basic Information

Formula
GaBr2F
Alex-ID
agm005704731
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
618.99
ų
Cell a
4.9728
Å
Cell b
7.3458
Å
Cell c
16.9452
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaBr2F
Ga
4.00 · 25.0%
Br
8.00 · 50.0%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-1.5056
eV/atom
Corrected total energy
-55.2725
eV
Raw total energy
-55.2725
eV

Electronic Structure

Indirect band gap
3.2673
eV
Direct band gap
3.2673
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9022_spg52

Decomposition

GaBr3 GaF3

Computed at

2023-07-14 16:51:25.790148

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: agm005704731).

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 agm005704731
data_agm005704731
_cell_length_a     4.97277
_cell_length_b     7.34578
_cell_length_c     16.94517
_cell_angle_alpha  90.00855
_cell_angle_beta   90.00132
_cell_angle_gamma  90.00383
_cell_volume       618.98774
_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 0.00021 0.25011 0.32792 1.00000
  Ga2 Ga 0.99979 0.74989 0.67208 1.00000
  Ga3 Ga 0.50021 0.24991 0.17219 1.00000
  Ga4 Ga 0.49979 0.75009 0.82781 1.00000
  Br1 Br 0.30992 0.00405 0.11360 1.00000
  Br2 Br 0.69008 0.99595 0.88640 1.00000
  Br3 Br 0.80995 0.49594 0.38654 1.00000
  Br4 Br 0.19005 0.50406 0.61346 1.00000
  Br5 Br 0.30937 0.50444 0.88648 1.00000
  Br6 Br 0.69063 0.49556 0.11352 1.00000
  Br7 Br 0.80941 0.99553 0.61338 1.00000
  Br8 Br 0.19059 0.00447 0.38662 1.00000
  F1 F 0.74979 0.66030 0.74996 1.00000
  F2 F 0.25021 0.33970 0.25004 1.00000
  F3 F 0.24982 0.83970 0.74991 1.00000
  F4 F 0.75018 0.16030 0.25009 1.00000
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