Navigation

HEAS Data Platform · Materials Science Database

NaLiFeF5

Alexandria ALEX

Alex-ID: agm027976969 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaLiFeF5
Alex-ID
agm027976969
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
209.89
ų
Cell a
5.6819
Å
Cell b
5.6819
Å
Cell c
7.4924
Å
α angle
76.34
°
β angle
103.66
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiFeF5
Na
2.00 · 12.5%
Li
2.00 · 12.5%
Fe
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-2.9743
eV/atom
Corrected total energy
-85.1860
eV
Raw total energy
-79.7200
eV

Electronic Structure

Indirect band gap
3.7036
eV
Direct band gap
3.7184
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9996
μB

Additional Information

Prototype ID

ABCD5_168_spg1

Decomposition

Na3Li3Fe2F12 FeF3

Computed at

2025-02-07 08:59:09

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: agm027976969).

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 agm027976969
data_agm027976969
_cell_length_a     5.68190
_cell_length_b     5.68190
_cell_length_c     7.49245
_cell_angle_alpha  76.33882
_cell_angle_beta   103.66118
_cell_angle_gamma  71.54576
_cell_volume       209.88692
_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 0.33971 0.33971 0.75000 1.00000
  Na2 Na 0.66029 0.66029 0.25000 1.00000
  Li1 Li 0.68839 0.68839 0.75000 1.00000
  Li2 Li 0.31161 0.31161 0.25000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  F1 F 0.07821 0.07821 0.75000 1.00000
  F2 F 0.92179 0.92179 0.25000 1.00000
  F3 F 0.70005 0.92068 0.88875 1.00000
  F4 F 0.29995 0.07932 0.11125 1.00000
  F5 F 0.92068 0.70005 0.61125 1.00000
  F6 F 0.07932 0.29995 0.38875 1.00000
  F7 F 0.36002 0.75394 0.57661 1.00000
  F8 F 0.63998 0.24606 0.42339 1.00000
  F9 F 0.75394 0.36002 0.92339 1.00000
  F10 F 0.24606 0.63998 0.07661 1.00000
Get direct link