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Ag3Cl2F3

Alexandria ALEX

Alex-ID: agm005572989 · Space group: Cm (#8)

Basic Information

Formula
Ag3Cl2F3
Alex-ID
agm005572989
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
346.05
ų
Cell a
5.0704
Å
Cell b
6.4889
Å
Cell c
11.4295
Å
α angle
91.32
°
β angle
90.00
°
γ angle
113.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Cl2F3
Ag
6.00 · 37.5%
Cl
4.00 · 25.0%
F
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.1449
eV/atom
Corrected total energy
-48.9646
eV
Raw total energy
-48.9646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
8.7164
Total magnetisation
0.3864
μB

Additional Information

Prototype ID

A2B3C3_2_spg8

Decomposition

Ag3(ClF)2 AgClF AgF2

Computed at

2023-06-05 16:13:57.754723

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: agm005572989).

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 agm005572989
data_agm005572989
_cell_length_a     5.07044
_cell_length_b     6.48888
_cell_length_c     11.42955
_cell_angle_alpha  91.31892
_cell_angle_beta   90.00000
_cell_angle_gamma  112.99823
_cell_volume       346.05145
_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 0.79083 0.58165 0.75229 1.00000
  Ag2 Ag 0.86110 0.72219 0.08212 1.00000
  Ag3 Ag 0.86039 0.72078 0.43496 1.00000
  Ag4 Ag 0.19331 0.38663 0.24261 1.00000
  Ag5 Ag 0.12464 0.24928 0.91250 1.00000
  Ag6 Ag 0.14829 0.29659 0.55886 1.00000
  Cl1 Cl 0.63505 0.27009 0.90016 1.00000
  Cl2 Cl 0.95729 0.91459 0.63525 1.00000
  Cl3 Cl 0.32616 0.65232 0.43012 1.00000
  Cl4 Cl 0.34009 0.68018 0.08905 1.00000
  F1 F 0.69679 0.39359 0.59360 1.00000
  F2 F 0.79307 0.58614 0.25530 1.00000
  F3 F 0.90419 0.80838 0.89728 1.00000
  F4 F 0.20634 0.41269 0.74361 1.00000
  F5 F 0.07121 0.14242 0.09414 1.00000
  F6 F 0.07126 0.14252 0.38248 1.00000
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