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Li2Ag3F6

Alexandria ALEX

Alex-ID: agm003208331 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ag3F6
Alex-ID
agm003208331
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.78
ų
Cell a
3.8708
Å
Cell b
3.8708
Å
Cell c
9.7167
Å
α angle
82.02
°
β angle
82.02
°
γ angle
88.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ag3F6
Li
2.00 · 18.2%
Ag
3.00 · 27.3%
F
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-1.9344
eV/atom
Corrected total energy
-42.1836
eV
Raw total energy
-42.1836
eV

Electronic Structure

Indirect band gap
0.1701
eV
Direct band gap
0.2249
eV
DOS at Fermi level
5.9662
Total magnetisation
1.0351
μB

Additional Information

Prototype ID

A2B3C6_7_spg139

Decomposition

Ag2F3 AgF LiF

Computed at

2021-12-04 01:03:14.511778

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: agm003208331).

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 agm003208331
data_agm003208331
_cell_length_a     3.87080
_cell_length_b     3.87080
_cell_length_c     9.71672
_cell_angle_alpha  82.01935
_cell_angle_beta   82.01935
_cell_angle_gamma  88.86882
_cell_volume       142.78009
_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 0.34982 0.34982 0.20191 1.00000
  Li2 Li 0.65018 0.65018 0.79809 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.23662 0.23662 0.63948 1.00000
  Ag3 Ag 0.76338 0.76338 0.36052 1.00000
  F1 F 0.63864 0.13678 0.84449 1.00000
  F2 F 0.28818 0.28818 0.39798 1.00000
  F3 F 0.86322 0.36136 0.15551 1.00000
  F4 F 0.13678 0.63864 0.84449 1.00000
  F5 F 0.71182 0.71182 0.60202 1.00000
  F6 F 0.36136 0.86322 0.15551 1.00000
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