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Ag2Cl3F

Alexandria ALEX

Alex-ID: agm102363772 · Space group: Pm (#6)

Basic Information

Formula
Ag2Cl3F
Alex-ID
agm102363772
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
164.32
ų
Cell a
3.5780
Å
Cell b
7.6217
Å
Cell c
6.5489
Å
α angle
66.94
°
β angle
89.96
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Cl3F
Ag
2.00 · 33.3%
Cl
3.00 · 50.0%
F
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.8850
eV/atom
Corrected total energy
-16.1946
eV
Raw total energy
-16.1946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.7240
Total magnetisation
0.2167
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

AgCl2 AgClF

Computed at

2025-05-16 19:46:29

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: agm102363772).

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 agm102363772
data_agm102363772
_cell_length_a     3.57797
_cell_length_b     7.62171
_cell_length_c     6.54886
_cell_angle_alpha  66.93964
_cell_angle_beta   89.96311
_cell_angle_gamma  89.94042
_cell_volume       164.31843
_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 0.66654 0.44940 0.24822 1.00000
  Ag2 Ag 0.16671 0.88337 0.76921 1.00000
  Cl1 Cl 0.66699 0.97441 0.49554 1.00000
  Cl2 Cl 0.16610 0.44891 0.50615 1.00000
  Cl3 Cl 0.16713 0.42918 0.99735 1.00000
  F1 F 0.66654 0.81473 0.98352 1.00000
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