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NaNi2F8

Alexandria ALEX

Alex-ID: agm005996864 · Space group: P-3m1 (#164)

Basic Information

Formula
NaNi2F8
Alex-ID
agm005996864
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
154.41
ų
Cell a
3.8902
Å
Cell b
6.7696
Å
Cell c
6.7712
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNi2F8
Na
1.00 · 9.1%
F
8.00 · 72.7%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-1.7639
eV/atom
Corrected total energy
-43.6537
eV
Raw total energy
-39.3257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.2930
Total magnetisation
6.1143
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

NiF3 Na2NiF6 NaF7

Computed at

2023-10-16 09:41:09.195838

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: agm005996864).

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 agm005996864
data_agm005996864
_cell_length_a     3.89019
_cell_length_b     6.76957
_cell_length_c     6.77116
_cell_angle_alpha  120.01167
_cell_angle_beta   90.00335
_cell_angle_gamma  90.00960
_cell_volume       154.40989
_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 0.00000 0.00000 0.99999 1.00000
  F1 F 0.24006 0.66666 0.33331 1.00000
  F2 F 0.75994 0.33334 0.66666 1.00000
  F3 F 0.74180 0.81833 0.18029 1.00000
  F4 F 0.25816 0.18030 0.36196 1.00000
  F5 F 0.25831 0.63815 0.81842 1.00000
  F6 F 0.25820 0.18167 0.81969 1.00000
  F7 F 0.74184 0.81970 0.63802 1.00000
  F8 F 0.74169 0.36185 0.18158 1.00000
  Ni1 Ni 0.26045 0.33337 0.66668 1.00000
  Ni2 Ni 0.73955 0.66663 0.33330 1.00000
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