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Na3LiAg3F8

Alexandria ALEX

Alex-ID: agm004685334 · Space group: C2/m (#12)

Basic Information

Formula
Na3LiAg3F8
Alex-ID
agm004685334
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.63
ų
Cell a
6.6780
Å
Cell b
6.6532
Å
Cell c
6.9963
Å
α angle
121.68
°
β angle
90.00
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LiAg3F8
Na
3.00 · 20.0%
Li
1.00 · 6.7%
Ag
3.00 · 20.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-2.1917
eV/atom
Corrected total energy
-58.6639
eV
Raw total energy
-58.6639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
8.8422
Total magnetisation
1.1081
μB

Additional Information

Prototype ID

AB3C3D8_26_spg12

Decomposition

Na2AgF4 NaAgF2 Ag2F3 LiF

Computed at

2022-07-02 20:41:39.819424

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: agm004685334).

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 agm004685334
data_agm004685334
_cell_length_a     6.67803
_cell_length_b     6.65321
_cell_length_c     6.99635
_cell_angle_alpha  121.68077
_cell_angle_beta   90.00000
_cell_angle_gamma  120.12351
_cell_volume       213.63128
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  F1 F 0.25263 0.50527 0.28785 1.00000
  F2 F 0.74737 0.49473 0.71215 1.00000
  F3 F 0.77273 0.54546 0.27154 1.00000
  F4 F 0.22727 0.45454 0.72846 1.00000
  F5 F 0.76608 0.98705 0.28228 1.00000
  F6 F 0.23392 0.01295 0.71772 1.00000
  F7 F 0.22097 0.98705 0.28228 1.00000
  F8 F 0.77903 0.01295 0.71772 1.00000
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