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Na5AgF8

Alexandria ALEX

Alex-ID: agm003681237 · Space group: I-4 (#82)

Basic Information

Formula
Na5AgF8
Alex-ID
agm003681237
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
181.10
ų
Cell a
6.1803
Å
Cell b
6.1803
Å
Cell c
6.1803
Å
α angle
111.43
°
β angle
105.61
°
γ angle
111.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5AgF8
Na
5.00 · 35.7%
Ag
1.00 · 7.1%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-2.4619
eV/atom
Corrected total energy
-55.2775
eV
Raw total energy
-55.2775
eV

Electronic Structure

Indirect band gap
0.1706
eV
Direct band gap
0.2527
eV
DOS at Fermi level
7.6384
Total magnetisation
0.1355
μB

Additional Information

Prototype ID

AB5C8_67_spg82

Decomposition

NaAgF4 NaF

Computed at

2022-04-10 09:44:21.931439

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: agm003681237).

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 agm003681237
data_agm003681237
_cell_length_a     6.18025
_cell_length_b     6.18025
_cell_length_c     6.18025
_cell_angle_alpha  111.43447
_cell_angle_beta   105.61228
_cell_angle_gamma  111.43447
_cell_volume       181.10449
_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 0.01231 0.41215 0.16309 1.00000
  Na2 Na 0.83691 0.84922 0.24906 1.00000
  Na3 Na 0.75094 0.58785 0.60016 1.00000
  Na4 Na 0.50000 0.00000 0.50000 1.00000
  Na5 Na 0.39984 0.15078 0.98769 1.00000
  Ag1 Ag 0.25000 0.50000 0.75000 1.00000
  F1 F 0.18604 0.75182 0.00112 1.00000
  F2 F 0.99888 0.18492 0.75070 1.00000
  F3 F 0.74001 0.21489 0.32911 1.00000
  F4 F 0.67089 0.41090 0.88578 1.00000
  F5 F 0.47488 0.58910 0.25999 1.00000
  F6 F 0.56578 0.81508 0.81396 1.00000
  F7 F 0.24930 0.24818 0.43422 1.00000
  F8 F 0.11422 0.78511 0.52512 1.00000
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