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LiAg5F8

Alexandria ALEX

Alex-ID: agm006090551 · Space group: I-4 (#82)

Basic Information

Formula
LiAg5F8
Alex-ID
agm006090551
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
202.60
ų
Cell a
6.4090
Å
Cell b
6.4090
Å
Cell c
6.4090
Å
α angle
108.94
°
β angle
108.94
°
γ angle
110.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAg5F8
Li
1.00 · 7.1%
Ag
5.00 · 35.7%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-1.5538
eV/atom
Corrected total energy
-49.2881
eV
Raw total energy
-49.2881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6011
Total magnetisation
1.8701
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Ag2F3 AgF LiF

Computed at

2023-08-11 04:16:44.083971

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: agm006090551).

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 agm006090551
data_agm006090551
_cell_length_a     6.40898
_cell_length_b     6.40898
_cell_length_c     6.40898
_cell_angle_alpha  108.94227
_cell_angle_beta   108.94227
_cell_angle_gamma  110.53438
_cell_volume       202.59664
_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
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.86710 0.30640 0.93336 1.00000
  Ag2 Ag 0.69360 0.62696 0.56069 1.00000
  Ag3 Ag 0.37304 0.93373 0.06664 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.06627 0.13290 0.43931 1.00000
  F1 F 0.06964 0.78894 0.20482 1.00000
  F2 F 0.21106 0.41588 0.28069 1.00000
  F3 F 0.64568 0.89214 0.35578 1.00000
  F4 F 0.10786 0.46364 0.75354 1.00000
  F5 F 0.71010 0.35432 0.24646 1.00000
  F6 F 0.13519 0.93036 0.71931 1.00000
  F7 F 0.58412 0.86481 0.79518 1.00000
  F8 F 0.53636 0.28990 0.64422 1.00000
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