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GaAg6F8

Alexandria ALEX

Alex-ID: agm072961698 · Space group: P-1 (#2)

Basic Information

Formula
GaAg6F8
Alex-ID
agm072961698
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.90
ų
Cell a
5.4740
Å
Cell b
5.8042
Å
Cell c
7.8763
Å
α angle
91.01
°
β angle
93.56
°
γ angle
117.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAg6F8
Ga
1.00 · 6.7%
Ag
6.00 · 40.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-1.5810
eV/atom
Corrected total energy
-55.2158
eV
Raw total energy
-55.2158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_572_spg2

Decomposition

GaAg3F6 Ag3F2

Computed at

2024-10-06 04:10:54.622701

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: agm072961698).

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 agm072961698
data_agm072961698
_cell_length_a     5.47398
_cell_length_b     5.80418
_cell_length_c     7.87634
_cell_angle_alpha  91.00721
_cell_angle_beta   93.56316
_cell_angle_gamma  117.66482
_cell_volume       220.90419
_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
  Ag1 Ag 0.40810 0.66306 0.22387 1.00000
  Ag2 Ag 0.76349 0.40768 0.29259 1.00000
  Ag3 Ag 0.73096 0.76135 0.54268 1.00000
  Ag4 Ag 0.59190 0.33694 0.77613 1.00000
  Ag5 Ag 0.23651 0.59232 0.70741 1.00000
  Ag6 Ag 0.26904 0.23865 0.45732 1.00000
  F1 F 0.03987 0.71655 0.08622 1.00000
  F2 F 0.96013 0.28345 0.91378 1.00000
  F3 F 0.18130 0.79360 0.44707 1.00000
  F4 F 0.61262 0.76221 0.93314 1.00000
  F5 F 0.10767 0.93681 0.78032 1.00000
  F6 F 0.81870 0.20640 0.55293 1.00000
  F7 F 0.38738 0.23779 0.06686 1.00000
  F8 F 0.89233 0.06319 0.21968 1.00000
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