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NaNiAg2F8

Alexandria ALEX

Alex-ID: agm004890465 · Space group: I-4 (#82)

Basic Information

Formula
NaNiAg2F8
Alex-ID
agm004890465
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
163.11
ų
Cell a
5.6087
Å
Cell b
5.6087
Å
Cell c
6.5279
Å
α angle
115.44
°
β angle
115.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNiAg2F8
Na
1.00 · 8.3%
Ni
1.00 · 8.3%
Ag
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
-1.7397
eV/atom
Corrected total energy
-45.0461
eV
Raw total energy
-42.8821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0645
eV
DOS at Fermi level
2.6004
Total magnetisation
2.8049
μB

Additional Information

Prototype ID

ABC2D8_398_spg82

Decomposition

NaAgF4 AgF2 NiF2

Computed at

2022-12-22 22:07:02.527779

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: agm004890465).

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 agm004890465
data_agm004890465
_cell_length_a     5.60868
_cell_length_b     5.60868
_cell_length_c     6.52794
_cell_angle_alpha  115.44160
_cell_angle_beta   115.44160
_cell_angle_gamma  90.00000
_cell_volume       163.10939
_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 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  F1 F 0.68980 0.83808 0.00216 1.00000
  F2 F 0.31235 0.16407 0.00216 1.00000
  F3 F 0.38021 0.42437 0.49137 1.00000
  F4 F 0.11115 0.06700 0.49137 1.00000
  F5 F 0.93300 0.61979 0.50863 1.00000
  F6 F 0.57563 0.88885 0.50863 1.00000
  F7 F 0.16192 0.68765 0.99784 1.00000
  F8 F 0.83593 0.31020 0.99784 1.00000
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