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GaAg2F8

Alexandria ALEX

Alex-ID: agm005996800 · Space group: P-3m1 (#164)

Basic Information

Formula
GaAg2F8
Alex-ID
agm005996800
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
155.60
ų
Cell a
4.2134
Å
Cell b
6.5307
Å
Cell c
6.5312
Å
α angle
120.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAg2F8
Ag
2.00 · 18.2%
Ga
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
-1.7965
eV/atom
Corrected total energy
-39.8576
eV
Raw total energy
-39.8576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.9300
Total magnetisation
1.4307
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

Ag2F5 GaF3

Computed at

2023-10-15 17:47:32.904754

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: agm005996800).

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 agm005996800
data_agm005996800
_cell_length_a     4.21345
_cell_length_b     6.53065
_cell_length_c     6.53118
_cell_angle_alpha  120.02152
_cell_angle_beta   89.99731
_cell_angle_gamma  90.00308
_cell_volume       155.60464
_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
  Ag1 Ag 0.22646 0.33325 0.66669 1.00000
  Ag2 Ag 0.77354 0.66675 0.33328 1.00000
  Ga1 Ga 0.00000 0.00000 0.99999 1.00000
  F1 F 0.27086 0.66673 0.33328 1.00000
  F2 F 0.72914 0.33327 0.66669 1.00000
  F3 F 0.75106 0.85653 0.14076 1.00000
  F4 F 0.24897 0.14084 0.28422 1.00000
  F5 F 0.24898 0.71577 0.85649 1.00000
  F6 F 0.24894 0.14348 0.85923 1.00000
  F7 F 0.75104 0.85915 0.71576 1.00000
  F8 F 0.75102 0.28423 0.14351 1.00000
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