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GaF

Alexandria ALEX

Alex-ID: agm004445151 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
GaF
Alex-ID
agm004445151
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
663.25
ų
Cell a
10.0696
Å
Cell b
9.2454
Å
Cell c
7.1242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaF
Ga
16.00 · 50.0%
F
16.00 · 50.0%

Energy & Stability

Energy above hull
0.1879
eV/atom
Formation energy
-1.7780
eV/atom
Corrected total energy
-128.0935
eV
Raw total energy
-128.0935
eV

Electronic Structure

Indirect band gap
1.7367
eV
Direct band gap
1.7367
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2228_spg70

Decomposition

GaF3 Ga

Computed at

2022-05-30 04:53:00.668590

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: agm004445151).

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 agm004445151
data_agm004445151
_cell_length_a     10.06960
_cell_length_b     9.24541
_cell_length_c     7.12425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       663.25035
_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 0.25782 1.00000
  Ga2 Ga 0.00000 0.00000 0.74218 1.00000
  Ga3 Ga 0.25000 0.75000 0.99218 1.00000
  Ga4 Ga 0.25000 0.75000 0.50782 1.00000
  Ga5 Ga 0.00000 0.50000 0.75782 1.00000
  Ga6 Ga 0.00000 0.50000 0.24218 1.00000
  Ga7 Ga 0.25000 0.25000 0.49218 1.00000
  Ga8 Ga 0.25000 0.25000 0.00782 1.00000
  Ga9 Ga 0.50000 0.00000 0.75782 1.00000
  Ga10 Ga 0.50000 0.00000 0.24218 1.00000
  Ga11 Ga 0.75000 0.75000 0.49218 1.00000
  Ga12 Ga 0.75000 0.75000 0.00782 1.00000
  Ga13 Ga 0.50000 0.50000 0.25782 1.00000
  Ga14 Ga 0.50000 0.50000 0.74218 1.00000
  Ga15 Ga 0.75000 0.25000 0.99218 1.00000
  Ga16 Ga 0.75000 0.25000 0.50782 1.00000
  F1 F 0.00000 0.35605 0.00000 1.00000
  F2 F 0.00000 0.64395 0.00000 1.00000
  F3 F 0.25000 0.39395 0.25000 1.00000
  F4 F 0.25000 0.10605 0.25000 1.00000
  F5 F 0.00000 0.85605 0.50000 1.00000
  F6 F 0.00000 0.14395 0.50000 1.00000
  F7 F 0.25000 0.89395 0.75000 1.00000
  F8 F 0.25000 0.60605 0.75000 1.00000
  F9 F 0.50000 0.35605 0.50000 1.00000
  F10 F 0.50000 0.64395 0.50000 1.00000
  F11 F 0.75000 0.39395 0.75000 1.00000
  F12 F 0.75000 0.10605 0.75000 1.00000
  F13 F 0.50000 0.85605 0.00000 1.00000
  F14 F 0.50000 0.14395 0.00000 1.00000
  F15 F 0.75000 0.89395 0.25000 1.00000
  F16 F 0.75000 0.60605 0.25000 1.00000
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