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Ag2ClF3

Alexandria ALEX

Alex-ID: agm005691779 · Space group: P-1 (#2)

Basic Information

Formula
Ag2ClF3
Alex-ID
agm005691779
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
226.60
ų
Cell a
4.5944
Å
Cell b
6.9109
Å
Cell c
10.5742
Å
α angle
55.39
°
β angle
56.30
°
γ angle
64.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2ClF3
Ag
4.00 · 33.3%
Cl
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-1.2146
eV/atom
Corrected total energy
-37.0117
eV
Raw total energy
-37.0117
eV

Electronic Structure

Indirect band gap
0.0878
eV
Direct band gap
0.1000
eV
DOS at Fermi level
4.4955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2395_spg2

Decomposition

AgClF AgF2

Computed at

2023-08-17 19:53:57.987302

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: agm005691779).

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 agm005691779
data_agm005691779
_cell_length_a     4.59442
_cell_length_b     6.91095
_cell_length_c     10.57419
_cell_angle_alpha  55.38910
_cell_angle_beta   56.30096
_cell_angle_gamma  64.48654
_cell_volume       226.59881
_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 0.88837 0.34835 0.89482 1.00000
  Ag2 Ag 0.11163 0.65165 0.10518 1.00000
  Ag3 Ag 0.63875 0.09796 0.64512 1.00000
  Ag4 Ag 0.36125 0.90204 0.35488 1.00000
  Cl1 Cl 0.48388 0.43262 0.69890 1.00000
  Cl2 Cl 0.51612 0.56738 0.30110 1.00000
  F1 F 0.10570 0.04472 0.83057 1.00000
  F2 F 0.89430 0.95528 0.16943 1.00000
  F3 F 0.66281 0.66636 0.93084 1.00000
  F4 F 0.33719 0.33364 0.06916 1.00000
  F5 F 0.84402 0.84366 0.54841 1.00000
  F6 F 0.15598 0.15634 0.45159 1.00000
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