Navigation

HEAS Data Platform · Materials Science Database

NaLi6F8

Alexandria ALEX

Alex-ID: agm006012273 · Space group: P-3 (#147)

Basic Information

Formula
NaLi6F8
Alex-ID
agm006012273
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
185.71
ų
Cell a
3.2054
Å
Cell b
8.1792
Å
Cell c
8.1792
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi6F8
Na
1.00 · 6.7%
Li
6.00 · 40.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-2.8816
eV/atom
Corrected total energy
-67.3907
eV
Raw total energy
-67.3907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7238
Total magnetisation
1.2062
μB

Additional Information

Prototype ID

AB6C8_126_spg147

Decomposition

NaF3 LiF NaF

Computed at

2023-08-31 06:53:20.217780

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: agm006012273).

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 agm006012273
data_agm006012273
_cell_length_a     3.20539
_cell_length_b     8.17924
_cell_length_c     8.17924
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       185.71082
_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 0.50000 0.00000 0.00000 1.00000
  Li1 Li 0.76056 0.76949 0.17514 1.00000
  Li2 Li 0.76056 0.82486 0.59435 1.00000
  Li3 Li 0.76056 0.40565 0.23051 1.00000
  Li4 Li 0.23944 0.23051 0.82486 1.00000
  Li5 Li 0.23944 0.17514 0.40565 1.00000
  Li6 Li 0.23944 0.59435 0.76949 1.00000
  F1 F 0.74152 0.03784 0.30087 1.00000
  F2 F 0.74152 0.69913 0.73698 1.00000
  F3 F 0.74152 0.26302 0.96216 1.00000
  F4 F 0.25848 0.96216 0.69913 1.00000
  F5 F 0.25848 0.30087 0.26302 1.00000
  F6 F 0.25848 0.73698 0.03784 1.00000
  F7 F 0.23402 0.33333 0.66667 1.00000
  F8 F 0.76598 0.66667 0.33333 1.00000
Get direct link