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Li3Ag3F8

Alexandria ALEX

Alex-ID: agm005696448 · Space group: R-3m (#166)

Basic Information

Formula
Li3Ag3F8
Alex-ID
agm005696448
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.06
ų
Cell a
6.5465
Å
Cell b
6.5465
Å
Cell c
6.5465
Å
α angle
57.52
°
β angle
57.52
°
γ angle
57.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ag3F8
Li
3.00 · 21.4%
Ag
3.00 · 21.4%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-2.0870
eV/atom
Corrected total energy
-54.8772
eV
Raw total energy
-54.8772
eV

Electronic Structure

Indirect band gap
0.0436
eV
Direct band gap
0.0899
eV
DOS at Fermi level
8.9104
Total magnetisation
2.0337
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Ag2F3 AgF2 LiF

Computed at

2023-06-29 10:04:44.688959

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: agm005696448).

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 agm005696448
data_agm005696448
_cell_length_a     6.54648
_cell_length_b     6.54648
_cell_length_c     6.54648
_cell_angle_alpha  57.51740
_cell_angle_beta   57.51740
_cell_angle_gamma  57.51739
_cell_volume       187.05872
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.35835 0.35835 0.35835 1.00000
  Ag2 Ag 0.64165 0.64165 0.64165 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  F1 F 0.77603 0.77603 0.77603 1.00000
  F2 F 0.20966 0.76031 0.76031 1.00000
  F3 F 0.76031 0.20966 0.76031 1.00000
  F4 F 0.76031 0.76031 0.20966 1.00000
  F5 F 0.22397 0.22397 0.22397 1.00000
  F6 F 0.79034 0.23969 0.23969 1.00000
  F7 F 0.23969 0.79034 0.23969 1.00000
  F8 F 0.23969 0.23969 0.79034 1.00000
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