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AlAg4F8

Alexandria ALEX

Alex-ID: agm097617541 · Space group: P-1 (#2)

Basic Information

Formula
AlAg4F8
Alex-ID
agm097617541
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
192.87
ų
Cell a
5.3438
Å
Cell b
6.0859
Å
Cell c
6.5817
Å
α angle
111.51
°
β angle
76.40
°
γ angle
99.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAg4F8
Al
1.00 · 7.7%
Ag
4.00 · 30.8%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-2.0797
eV/atom
Corrected total energy
-53.5509
eV
Raw total energy
-53.5509
eV

Electronic Structure

Indirect band gap
0.0020
eV
Direct band gap
0.0965
eV
DOS at Fermi level
5.6010
Total magnetisation
1.0282
μB

Additional Information

Prototype ID

AB4C8_1795_spg1

Decomposition

Ag2F3 AlAg2F5

Computed at

2025-06-15 08:50:44

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: agm097617541).

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 agm097617541
data_agm097617541
_cell_length_a     5.34381
_cell_length_b     6.08591
_cell_length_c     6.58166
_cell_angle_alpha  111.51412
_cell_angle_beta   76.40322
_cell_angle_gamma  99.32914
_cell_volume       192.87123
_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
  Al1 Al 0.53855 0.00010 0.03838 1.00000
  Ag1 Ag 0.18035 0.88635 0.64872 1.00000
  Ag2 Ag 0.53835 0.50009 0.53837 1.00000
  Ag3 Ag 0.03915 0.49987 0.03853 1.00000
  Ag4 Ag 0.89562 0.11352 0.42902 1.00000
  F1 F 0.38525 0.27342 0.21774 1.00000
  F2 F 0.21796 0.84143 0.00861 1.00000
  F3 F 0.93358 0.67188 0.39734 1.00000
  F4 F 0.54521 0.07470 0.79133 1.00000
  F5 F 0.53159 0.92543 0.28537 1.00000
  F6 F 0.14352 0.32784 0.67955 1.00000
  F7 F 0.85922 0.15853 0.06823 1.00000
  F8 F 0.69166 0.72684 0.85880 1.00000
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