Navigation

HEAS Data Platform · Materials Science Database

Na2Al3NiF12

Alexandria ALEX

Alex-ID: agm004497136 · Space group: R-3m (#166)

Basic Information

Formula
Na2Al3NiF12
Alex-ID
agm004497136
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
246.75
ų
Cell a
7.0359
Å
Cell b
7.0359
Å
Cell c
7.0359
Å
α angle
60.08
°
β angle
60.08
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Al3NiF12
Na
2.00 · 11.1%
Al
3.00 · 16.7%
Ni
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2163
eV/atom
Formation energy
-3.2496
eV/atom
Corrected total energy
-95.1983
eV
Raw total energy
-93.0343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6771
Total magnetisation
1.4653
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

NaAlNiF6 AlF3 NaAlF4 Ni

Computed at

2022-06-20 00:51:16.972624

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: agm004497136).

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 agm004497136
data_agm004497136
_cell_length_a     7.03594
_cell_length_b     7.03594
_cell_length_c     7.03594
_cell_angle_alpha  60.08177
_cell_angle_beta   60.08177
_cell_angle_gamma  60.08177
_cell_volume       246.74930
_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 0.66665 0.66665 0.66665 1.00000
  Na2 Na 0.33335 0.33335 0.33335 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  F1 F 0.29695 0.29695 0.92439 1.00000
  F2 F 0.90423 0.90423 0.37736 1.00000
  F3 F 0.37736 0.90423 0.90423 1.00000
  F4 F 0.92439 0.29695 0.29695 1.00000
  F5 F 0.90423 0.37736 0.90423 1.00000
  F6 F 0.29695 0.92439 0.29695 1.00000
  F7 F 0.70305 0.70305 0.07561 1.00000
  F8 F 0.09577 0.09577 0.62264 1.00000
  F9 F 0.62264 0.09577 0.09577 1.00000
  F10 F 0.07561 0.70305 0.70305 1.00000
  F11 F 0.09577 0.62264 0.09577 1.00000
  F12 F 0.70305 0.07561 0.70305 1.00000
Get direct link