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Ag3F5

Alexandria ALEX

Alex-ID: agm101065035 · Space group: P1 (#1)

Basic Information

Formula
Ag3F5
Alex-ID
agm101065035
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
284.97
ų
Cell a
5.6055
Å
Cell b
6.1666
Å
Cell c
10.2333
Å
α angle
77.98
°
β angle
81.21
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3F5
Ag
6.00 · 37.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-1.3541
eV/atom
Corrected total energy
-52.9786
eV
Raw total energy
-52.9786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0655
eV
DOS at Fermi level
7.3141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1922_spg1

Decomposition

Ag2F3 AgF2

Computed at

2025-04-06 19:59:44

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: agm101065035).

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 agm101065035
data_agm101065035
_cell_length_a     5.60546
_cell_length_b     6.16660
_cell_length_c     10.23332
_cell_angle_alpha  77.98300
_cell_angle_beta   81.20967
_cell_angle_gamma  120.15258
_cell_volume       284.97335
_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 0.30645 0.26287 0.61121 1.00000
  Ag2 Ag 0.13490 0.64621 0.29492 1.00000
  Ag3 Ag 0.57552 0.33724 0.19592 1.00000
  Ag4 Ag 0.72684 0.58715 0.81410 1.00000
  Ag5 Ag 0.92201 0.07944 0.02810 1.00000
  Ag6 Ag 0.66472 0.91570 0.45609 1.00000
  F1 F 0.85497 0.41556 0.96294 1.00000
  F2 F 0.10544 0.36260 0.46635 1.00000
  F3 F 0.43341 0.60823 0.16454 1.00000
  F4 F 0.43932 0.11183 0.44814 1.00000
  F5 F 0.84623 0.69263 0.42288 1.00000
  F6 F 0.17256 0.94132 0.12930 1.00000
  F7 F 0.79809 0.11667 0.23309 1.00000
  F8 F 0.54809 0.71183 0.67410 1.00000
  F9 F 0.92732 0.95818 0.84169 1.00000
  F10 F 0.54414 0.25253 0.75662 1.00000
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