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AgF

Alexandria ALEX

Alex-ID: agm076958730 · Space group: R-3m (#166)

Basic Information

Formula
AgF
Alex-ID
agm076958730
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.82
ų
Cell a
5.6688
Å
Cell b
3.2542
Å
Cell c
10.0956
Å
α angle
90.00
°
β angle
100.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgF
Ag
6.00 · 50.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.1877
eV/atom
Corrected total energy
-39.8829
eV
Raw total energy
-39.8829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0692
eV
DOS at Fermi level
4.5212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11755_spg160

Decomposition

AgF

Computed at

2025-03-04 19:26:43

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: agm076958730).

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 agm076958730
data_agm076958730
_cell_length_a     5.66882
_cell_length_b     3.25417
_cell_length_c     10.09558
_cell_angle_alpha  90.00000
_cell_angle_beta   100.98458
_cell_angle_gamma  90.00000
_cell_volume       182.82411
_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 0.47532 0.75047 0.16658 1.00000
  Ag2 Ag 0.52468 0.24953 0.83342 1.00000
  Ag3 Ag 0.75000 0.25109 0.50000 1.00000
  Ag4 Ag 0.25000 0.74891 0.50000 1.00000
  Ag5 Ag 0.97532 0.24953 0.16658 1.00000
  Ag6 Ag 0.02468 0.75047 0.83342 1.00000
  F1 F 0.36326 0.24886 0.33330 1.00000
  F2 F 0.75000 0.74795 0.00000 1.00000
  F3 F 0.25000 0.25205 0.00000 1.00000
  F4 F 0.63674 0.75114 0.66670 1.00000
  F5 F 0.86326 0.75114 0.33330 1.00000
  F6 F 0.13674 0.24886 0.66670 1.00000
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