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Ag2Cl2F

Alexandria ALEX

Alex-ID: agm078269986 · Space group: P-1 (#2)

Basic Information

Formula
Ag2Cl2F
Alex-ID
agm078269986
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.84
ų
Cell a
5.8726
Å
Cell b
6.4898
Å
Cell c
7.0412
Å
α angle
86.62
°
β angle
76.95
°
γ angle
84.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Cl2F
Ag
4.00 · 40.0%
Cl
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.9531
eV/atom
Corrected total energy
-28.7924
eV
Raw total energy
-28.7924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0695
eV
DOS at Fermi level
5.0568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_445_spg2

Decomposition

Ag3(ClF)2 AgClF Ag3Cl4

Computed at

2025-01-09 13:11:16

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: agm078269986).

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 agm078269986
data_agm078269986
_cell_length_a     5.87262
_cell_length_b     6.48983
_cell_length_c     7.04124
_cell_angle_alpha  86.61744
_cell_angle_beta   76.94744
_cell_angle_gamma  84.05026
_cell_volume       259.84078
_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 0.88881 0.08764 0.77201 1.00000
  Ag2 Ag 0.11119 0.91236 0.22799 1.00000
  Ag3 Ag 0.44492 0.74217 0.59988 1.00000
  Ag4 Ag 0.55508 0.25783 0.40012 1.00000
  Cl1 Cl 0.10932 0.77171 0.90205 1.00000
  Cl2 Cl 0.89068 0.22829 0.09795 1.00000
  Cl3 Cl 0.34921 0.58533 0.29250 1.00000
  Cl4 Cl 0.65079 0.41467 0.70750 1.00000
  F1 F 0.24903 0.03700 0.47282 1.00000
  F2 F 0.75097 0.96300 0.52718 1.00000
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