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Li2Ag5F6

Alexandria ALEX

Alex-ID: agm005649062 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Li2Ag5F6
Alex-ID
agm005649062
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
394.97
ų
Cell a
3.0886
Å
Cell b
10.5107
Å
Cell c
12.1665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ag5F6
Li
4.00 · 15.4%
Ag
10.00 · 38.5%
F
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-1.6343
eV/atom
Corrected total energy
-95.7072
eV
Raw total energy
-95.7072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_113_spg55

Decomposition

Ag3F2 AgF LiF

Computed at

2023-06-20 02:28:10.185260

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: agm005649062).

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 agm005649062
data_agm005649062
_cell_length_a     3.08859
_cell_length_b     10.51073
_cell_length_c     12.16655
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.96749
_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 0.00000 0.43731 0.29350 1.00000
  Li2 Li 0.00000 0.56269 0.70650 1.00000
  Li3 Li 0.00000 0.93731 0.20650 1.00000
  Li4 Li 0.00000 0.06269 0.79350 1.00000
  Ag1 Ag 0.50000 0.25797 0.56267 1.00000
  Ag2 Ag 0.50000 0.74203 0.43733 1.00000
  Ag3 Ag 0.50000 0.75797 0.93733 1.00000
  Ag4 Ag 0.50000 0.24203 0.06267 1.00000
  Ag5 Ag 0.50000 0.67091 0.17289 1.00000
  Ag6 Ag 0.50000 0.32909 0.82711 1.00000
  Ag7 Ag 0.50000 0.17091 0.32711 1.00000
  Ag8 Ag 0.50000 0.82909 0.67289 1.00000
  Ag9 Ag 0.50000 0.50000 0.00000 1.00000
  Ag10 Ag 0.50000 0.00000 0.50000 1.00000
  F1 F 0.00000 0.32445 0.41468 1.00000
  F2 F 0.00000 0.67555 0.58532 1.00000
  F3 F 0.00000 0.82445 0.08532 1.00000
  F4 F 0.00000 0.17555 0.91468 1.00000
  F5 F 0.50000 0.39746 0.20845 1.00000
  F6 F 0.50000 0.60254 0.79155 1.00000
  F7 F 0.50000 0.89746 0.29155 1.00000
  F8 F 0.50000 0.10254 0.70845 1.00000
  F9 F 0.00000 0.61452 0.31964 1.00000
  F10 F 0.00000 0.38548 0.68036 1.00000
  F11 F 0.00000 0.11452 0.18036 1.00000
  F12 F 0.00000 0.88548 0.81964 1.00000
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