Navigation

HEAS Data Platform · Materials Science Database

Na3LiAg2F6

Alexandria ALEX

Alex-ID: agm004628126 · Space group: C2/m (#12)

Basic Information

Formula
Na3LiAg2F6
Alex-ID
agm004628126
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.86
ų
Cell a
5.8366
Å
Cell b
5.8366
Å
Cell c
5.7870
Å
α angle
100.49
°
β angle
100.49
°
γ angle
119.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LiAg2F6
Na
3.00 · 25.0%
Li
1.00 · 8.3%
Ag
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-2.3609
eV/atom
Corrected total energy
-48.4276
eV
Raw total energy
-48.4276
eV

Electronic Structure

Indirect band gap
1.8841
eV
Direct band gap
1.9012
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1430
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaAgF2 NaF LiF

Computed at

2022-06-27 19:48:49.732144

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: agm004628126).

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 agm004628126
data_agm004628126
_cell_length_a     5.83659
_cell_length_b     5.83659
_cell_length_c     5.78703
_cell_angle_alpha  100.48560
_cell_angle_beta   100.48560
_cell_angle_gamma  119.05016
_cell_volume       160.86102
_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
  Na1 Na 0.16751 0.83249 0.50000 1.00000
  Na2 Na 0.83249 0.16751 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33059 0.66941 0.00000 1.00000
  Ag2 Ag 0.66941 0.33059 0.00000 1.00000
  F1 F 0.91504 0.60869 0.73399 1.00000
  F2 F 0.79065 0.79065 0.23052 1.00000
  F3 F 0.08496 0.39131 0.26601 1.00000
  F4 F 0.60869 0.91504 0.73399 1.00000
  F5 F 0.20935 0.20935 0.76948 1.00000
  F6 F 0.39131 0.08496 0.26601 1.00000
Get direct link