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MgGa6F8

Alexandria ALEX

Alex-ID: agm072885342 · Space group: P-1 (#2)

Basic Information

Formula
MgGa6F8
Alex-ID
agm072885342
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.47
ų
Cell a
5.4375
Å
Cell b
7.5370
Å
Cell c
8.0355
Å
α angle
119.33
°
β angle
87.11
°
γ angle
110.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGa6F8
Mg
1.00 · 6.7%
Ga
6.00 · 40.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-2.2248
eV/atom
Corrected total energy
-64.5076
eV
Raw total energy
-64.5076
eV

Electronic Structure

Indirect band gap
0.8183
eV
Direct band gap
0.8183
eV
DOS at Fermi level
-0.0131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_231_spg166

Decomposition

GaF3 Ga MgF2

Computed at

2024-10-06 04:40:55.158245

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: agm072885342).

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 agm072885342
data_agm072885342
_cell_length_a     5.43754
_cell_length_b     7.53697
_cell_length_c     8.03551
_cell_angle_alpha  119.32553
_cell_angle_beta   87.11182
_cell_angle_gamma  110.72447
_cell_volume       265.46688
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.55379 0.43845 0.80334 1.00000
  Ga2 Ga 0.36444 0.67513 0.60806 1.00000
  Ga3 Ga 0.15312 0.87559 0.36369 1.00000
  Ga4 Ga 0.44621 0.56155 0.19666 1.00000
  Ga5 Ga 0.63556 0.32487 0.39194 1.00000
  Ga6 Ga 0.84688 0.12441 0.63631 1.00000
  F1 F 0.18631 0.85134 0.78863 1.00000
  F2 F 0.81369 0.14866 0.21137 1.00000
  F3 F 0.35405 0.24711 0.16303 1.00000
  F4 F 0.18382 0.41403 0.69090 1.00000
  F5 F 0.98805 0.18156 0.88595 1.00000
  F6 F 0.64595 0.75289 0.83697 1.00000
  F7 F 0.81618 0.58597 0.30910 1.00000
  F8 F 0.01195 0.81844 0.11405 1.00000
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