Navigation

HEAS Data Platform · Materials Science Database

NaLi2F6

Alexandria ALEX

Alex-ID: agm097206972 · Space group: Pm (#6)

Basic Information

Formula
NaLi2F6
Alex-ID
agm097206972
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
104.17
ų
Cell a
5.0514
Å
Cell b
3.1083
Å
Cell c
6.7875
Å
α angle
90.00
°
β angle
77.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi2F6
Na
1.00 · 11.1%
Li
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1079
eV/atom
Formation energy
-2.1256
eV/atom
Corrected total energy
-32.8005
eV
Raw total energy
-32.8005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
5.1843
Total magnetisation
1.0122
μB

Additional Information

Prototype ID

AB2C6_941_spg12

Decomposition

NaF3 NaF7 LiF

Computed at

2025-04-07 00:51:02

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: agm097206972).

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 agm097206972
data_agm097206972
_cell_length_a     5.05140
_cell_length_b     3.10834
_cell_length_c     6.78751
_cell_angle_alpha  90.00000
_cell_angle_beta   77.81874
_cell_angle_gamma  90.00000
_cell_volume       104.17449
_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 0.48557 0.00000 0.39251 1.00000
  Li1 Li 0.41904 0.50000 0.90016 1.00000
  Li2 Li 0.94185 0.50000 0.67757 1.00000
  F1 F 0.14715 0.00000 0.97365 1.00000
  F2 F 0.90769 0.00000 0.49070 1.00000
  F3 F 0.03275 0.00000 0.21707 1.00000
  F4 F 0.69945 0.00000 0.81660 1.00000
  F5 F 0.54374 0.50000 0.14445 1.00000
  F6 F 0.32277 0.50000 0.63730 1.00000
Get direct link