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Ag3F4

Alexandria ALEX

Alex-ID: agm005533337 · Space group: R-3m (#166)

Basic Information

Formula
Ag3F4
Alex-ID
agm005533337
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
109.92
ų
Cell a
3.6997
Å
Cell b
3.6997
Å
Cell c
9.5155
Å
α angle
78.79
°
β angle
78.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3F4
Ag
3.00 · 42.9%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-1.2559
eV/atom
Corrected total energy
-23.0270
eV
Raw total energy
-23.0270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7182
Total magnetisation
0.7769
μB

Additional Information

Prototype ID

A3B4_226_spg166

Decomposition

Ag2F3 AgF

Computed at

2023-05-27 20:00:13.828550

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: agm005533337).

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 agm005533337
data_agm005533337
_cell_length_a     3.69966
_cell_length_b     3.69966
_cell_length_c     9.51550
_cell_angle_alpha  78.79083
_cell_angle_beta   78.79121
_cell_angle_gamma  60.00006
_cell_volume       109.91599
_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 0.60361 0.60361 0.18917 1.00000
  Ag2 Ag 0.39639 0.39639 0.81083 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  F1 F 0.88011 0.88011 0.35966 1.00000
  F2 F 0.11989 0.11989 0.64034 1.00000
  F3 F 0.70526 0.70526 0.88422 1.00000
  F4 F 0.29474 0.29474 0.11578 1.00000
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