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GaF

Alexandria ALEX

Alex-ID: agm004445152 · Space group: Pmmn (#59)

Basic Information

Formula
GaF
Alex-ID
agm004445152
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
212.61
ų
Cell a
3.6883
Å
Cell b
4.7765
Å
Cell c
12.0686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaF
Ga
6.00 · 50.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
-1.8176
eV/atom
Corrected total energy
-48.5103
eV
Raw total energy
-48.5103
eV

Electronic Structure

Indirect band gap
1.1668
eV
Direct band gap
2.4842
eV
DOS at Fermi level
-0.0015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2171_spg129

Decomposition

GaF3 Ga

Computed at

2022-05-30 04:33:08.715496

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: agm004445152).

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 agm004445152
data_agm004445152
_cell_length_a     3.68829
_cell_length_b     4.77646
_cell_length_c     12.06855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.61129
_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 0.72725 0.83339 1.00000
  Ga2 Ga 0.50000 0.27275 0.66661 1.00000
  Ga3 Ga 0.50000 0.27275 0.33339 1.00000
  Ga4 Ga 0.00000 0.72725 0.16661 1.00000
  Ga5 Ga 0.00000 0.72792 0.50000 1.00000
  Ga6 Ga 0.50000 0.27208 0.00000 1.00000
  F1 F 0.00000 0.98749 0.66653 1.00000
  F2 F 0.50000 0.01251 0.83347 1.00000
  F3 F 0.50000 0.01251 0.16653 1.00000
  F4 F 0.00000 0.98749 0.33347 1.00000
  F5 F 0.00000 0.98704 0.00000 1.00000
  F6 F 0.50000 0.01296 0.50000 1.00000
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