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Ag8ClF5

Alexandria ALEX

Alex-ID: agm006116865 · Space group: I-4 (#82)

Basic Information

Formula
Ag8ClF5
Alex-ID
agm006116865
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
238.31
ų
Cell a
6.7729
Å
Cell b
6.7729
Å
Cell c
6.7729
Å
α angle
111.51
°
β angle
111.51
°
γ angle
105.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag8ClF5
Ag
8.00 · 57.1%
Cl
1.00 · 7.1%
F
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.9125
eV/atom
Corrected total energy
-43.9412
eV
Raw total energy
-43.9412
eV

Electronic Structure

Indirect band gap
0.1726
eV
Direct band gap
0.8928
eV
DOS at Fermi level
0.1776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_67_spg82

Decomposition

Ag3F2 AgCl AgF

Computed at

2023-08-11 03:10:36.984946

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: agm006116865).

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 agm006116865
data_agm006116865
_cell_length_a     6.77294
_cell_length_b     6.77294
_cell_length_c     6.77294
_cell_angle_alpha  111.50630
_cell_angle_beta   111.50627
_cell_angle_gamma  105.47354
_cell_volume       238.30648
_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 0.05657 0.83564 0.13382 1.00000
  Ag2 Ag 0.16436 0.29818 0.22093 1.00000
  Ag3 Ag 0.61809 0.85843 0.37931 1.00000
  Ag4 Ag 0.14157 0.52089 0.75967 1.00000
  Ag5 Ag 0.76122 0.38191 0.24033 1.00000
  Ag6 Ag 0.07725 0.94343 0.77907 1.00000
  Ag7 Ag 0.70182 0.92275 0.86618 1.00000
  Ag8 Ag 0.47911 0.23878 0.62069 1.00000
  Cl1 Cl 0.25000 0.75000 0.50000 1.00000
  F1 F 0.89358 0.40900 0.92019 1.00000
  F2 F 0.59100 0.51119 0.48459 1.00000
  F3 F 0.48881 0.97339 0.07981 1.00000
  F4 F 0.50000 0.50000 0.00000 1.00000
  F5 F 0.02661 0.10642 0.51541 1.00000
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