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Na2NiF6

Alexandria ALEX

Alex-ID: agm017484752 · Space group: Pnnm (#58)

Basic Information

Formula
Na2NiF6
Alex-ID
agm017484752
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
265.05
ų
Cell a
5.5283
Å
Cell b
5.6237
Å
Cell c
8.5254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NiF6
Na
4.00 · 22.2%
Ni
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-2.2684
eV/atom
Corrected total energy
-74.7211
eV
Raw total energy
-70.3931
eV

Electronic Structure

Indirect band gap
2.3142
eV
Direct band gap
2.3557
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2090
μB

Additional Information

Prototype ID

AB2C6_7_spg14

Decomposition

Na2NiF6

Computed at

2024-12-03 03:25:43

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: agm017484752).

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 agm017484752
data_agm017484752
_cell_length_a     5.52826
_cell_length_b     5.62367
_cell_length_c     8.52544
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.04850
_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 0.50000 0.78825 1.00000
  Na2 Na 0.50000 0.00000 0.71175 1.00000
  Na3 Na 0.50000 0.00000 0.28825 1.00000
  Na4 Na 0.00000 0.50000 0.21175 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  F1 F 0.86412 0.81714 0.35061 1.00000
  F2 F 0.86412 0.81714 0.64939 1.00000
  F3 F 0.76972 0.68051 0.00000 1.00000
  F4 F 0.73028 0.18051 0.50000 1.00000
  F5 F 0.63588 0.31714 0.85061 1.00000
  F6 F 0.63588 0.31714 0.14939 1.00000
  F7 F 0.13588 0.18286 0.64939 1.00000
  F8 F 0.13588 0.18286 0.35061 1.00000
  F9 F 0.23028 0.31949 0.00000 1.00000
  F10 F 0.26972 0.81949 0.50000 1.00000
  F11 F 0.36412 0.68286 0.14939 1.00000
  F12 F 0.36412 0.68286 0.85061 1.00000
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