Navigation

HEAS Data Platform · Materials Science Database

Ag6Cl5F2

Alexandria ALEX

Alex-ID: agm005649092 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ag6Cl5F2
Alex-ID
agm005649092
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
669.71
ų
Cell a
3.8706
Å
Cell b
9.9151
Å
Cell c
17.4507
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6Cl5F2
Ag
12.00 · 46.2%
Cl
10.00 · 38.5%
F
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.8677
eV/atom
Corrected total energy
-74.9972
eV
Raw total energy
-74.9971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_87_spg55

Decomposition

Ag3(ClF)2 AgCl

Computed at

2023-06-19 23:00:20.850036

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: agm005649092).

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 agm005649092
data_agm005649092
_cell_length_a     3.87059
_cell_length_b     9.91513
_cell_length_c     17.45070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       669.71218
_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 0.00000 0.98189 0.39689 1.00000
  Ag2 Ag 0.00000 0.01811 0.60311 1.00000
  Ag3 Ag 0.00000 0.48189 0.10311 1.00000
  Ag4 Ag 0.00000 0.51811 0.89689 1.00000
  Ag5 Ag 0.50000 0.15514 0.23933 1.00000
  Ag6 Ag 0.50000 0.84486 0.76067 1.00000
  Ag7 Ag 0.50000 0.65514 0.26067 1.00000
  Ag8 Ag 0.50000 0.34486 0.73933 1.00000
  Ag9 Ag 0.00000 0.41389 0.36034 1.00000
  Ag10 Ag 0.00000 0.58611 0.63966 1.00000
  Ag11 Ag 0.00000 0.91389 0.13966 1.00000
  Ag12 Ag 0.00000 0.08611 0.86034 1.00000
  Cl1 Cl 0.50000 0.43859 0.60092 1.00000
  Cl2 Cl 0.50000 0.56141 0.39908 1.00000
  Cl3 Cl 0.50000 0.93859 0.89908 1.00000
  Cl4 Cl 0.50000 0.06141 0.10092 1.00000
  Cl5 Cl 0.50000 0.40923 0.19873 1.00000
  Cl6 Cl 0.50000 0.59077 0.80127 1.00000
  Cl7 Cl 0.50000 0.90923 0.30127 1.00000
  Cl8 Cl 0.50000 0.09077 0.69873 1.00000
  Cl9 Cl 0.50000 0.50000 0.00000 1.00000
  Cl10 Cl 0.50000 0.00000 0.50000 1.00000
  F1 F 0.00000 0.19707 0.32116 1.00000
  F2 F 0.00000 0.80293 0.67884 1.00000
  F3 F 0.00000 0.69707 0.17884 1.00000
  F4 F 0.00000 0.30293 0.82116 1.00000
Get direct link