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NaAgF2

Alexandria ALEX

Alex-ID: agm074911228 · Space group: C2 (#5)

Basic Information

Formula
NaAgF2
Alex-ID
agm074911228
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
194.60
ų
Cell a
3.3615
Å
Cell b
3.3557
Å
Cell c
19.9225
Å
α angle
89.85
°
β angle
91.53
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAgF2
Na
3.00 · 25.0%
Ag
3.00 · 25.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0912
eV/atom
Corrected total energy
-46.1287
eV
Raw total energy
-46.1287
eV

Electronic Structure

Indirect band gap
2.0949
eV
Direct band gap
2.9694
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7614_spg166

Decomposition

NaAgF2

Computed at

2025-01-14 13:37:41

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: agm074911228).

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 agm074911228
data_agm074911228
_cell_length_a     3.36155
_cell_length_b     3.35572
_cell_length_c     19.92251
_cell_angle_alpha  89.84853
_cell_angle_beta   91.53067
_cell_angle_gamma  119.96810
_cell_volume       194.60408
_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 0.48103 0.30995 0.90863 1.00000
  Na2 Na 0.81983 0.03821 0.24193 1.00000
  Na3 Na 0.14455 0.64841 0.57518 1.00000
  Ag1 Ag 0.15047 0.67432 0.07531 1.00000
  Ag2 Ag 0.48278 0.34357 0.40850 1.00000
  Ag3 Ag 0.81314 0.97901 0.74189 1.00000
  F1 F 0.82360 0.98643 0.63753 1.00000
  F2 F 0.16008 0.64846 0.97109 1.00000
  F3 F 0.49891 0.37650 0.30427 1.00000
  F4 F 0.14107 0.70044 0.17951 1.00000
  F5 F 0.46539 0.31042 0.51272 1.00000
  F6 F 0.80186 0.97133 0.84621 1.00000
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