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Ag4Cl3F2

Alexandria ALEX

Alex-ID: agm003340698 · Space group: C2/c (#15)

Basic Information

Formula
Ag4Cl3F2
Alex-ID
agm003340698
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
361.93
ų
Cell a
6.6735
Å
Cell b
7.4436
Å
Cell c
7.4436
Å
α angle
78.18
°
β angle
89.83
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Cl3F2
Ag
8.00 · 44.4%
Cl
6.00 · 33.3%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.9539
eV/atom
Corrected total energy
-53.1861
eV
Raw total energy
-53.1861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_18_spg15

Decomposition

Ag3(ClF)2 AgCl

Computed at

2022-01-27 03:55:13.186014

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: agm003340698).

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 agm003340698
data_agm003340698
_cell_length_a     6.67355
_cell_length_b     7.44362
_cell_length_c     7.44362
_cell_angle_alpha  78.18421
_cell_angle_beta   89.83142
_cell_angle_gamma  89.83142
_cell_volume       361.92706
_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 0.49028 0.95054 0.26529 1.00000
  Ag2 Ag 0.00972 0.73471 0.04946 1.00000
  Ag3 Ag 0.50972 0.04946 0.73471 1.00000
  Ag4 Ag 0.99028 0.26529 0.95054 1.00000
  Ag5 Ag 0.05213 0.25999 0.45216 1.00000
  Ag6 Ag 0.44787 0.54784 0.74001 1.00000
  Ag7 Ag 0.94787 0.74001 0.54784 1.00000
  Ag8 Ag 0.55213 0.45216 0.25999 1.00000
  Cl1 Cl 0.94666 0.98107 0.24150 1.00000
  Cl2 Cl 0.55334 0.75850 0.01893 1.00000
  Cl3 Cl 0.05334 0.01893 0.75850 1.00000
  Cl4 Cl 0.44666 0.24150 0.98107 1.00000
  Cl5 Cl 0.25000 0.59765 0.40235 1.00000
  Cl6 Cl 0.75000 0.40235 0.59765 1.00000
  F1 F 0.39232 0.17215 0.42192 1.00000
  F2 F 0.10768 0.57808 0.82785 1.00000
  F3 F 0.60768 0.82785 0.57808 1.00000
  F4 F 0.89232 0.42192 0.17215 1.00000
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