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Ag2Cl4F

Alexandria ALEX

Alex-ID: agm096340488 · Space group: Cm (#8)

Basic Information

Formula
Ag2Cl4F
Alex-ID
agm096340488
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
184.30
ų
Cell a
3.7184
Å
Cell b
6.4353
Å
Cell c
8.8559
Å
α angle
100.66
°
β angle
114.30
°
γ angle
73.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Cl4F
Ag
2.00 · 28.6%
Cl
4.00 · 57.1%
F
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.8356
eV/atom
Corrected total energy
-17.9876
eV
Raw total energy
-17.9876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6213_spg8

Decomposition

AgCl3 AgClF

Computed at

2025-04-12 02:06:20

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: agm096340488).

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 agm096340488
data_agm096340488
_cell_length_a     3.71843
_cell_length_b     6.43527
_cell_length_c     8.85591
_cell_angle_alpha  100.65518
_cell_angle_beta   114.30231
_cell_angle_gamma  73.12707
_cell_volume       184.30035
_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 0.94971 0.95431 0.89425 1.00000
  Ag2 Ag 0.03590 0.40767 0.70197 1.00000
  Cl1 Cl 0.49930 0.44407 0.18745 1.00000
  Cl2 Cl 0.54076 0.17090 0.58565 1.00000
  Cl3 Cl 0.54817 0.70107 0.35940 1.00000
  Cl4 Cl 0.51322 0.67135 0.81392 1.00000
  F1 F 0.41295 0.15061 0.95737 1.00000
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