Navigation

HEAS Data Platform · Materials Science Database

NaFeF4

Alexandria ALEX

Alex-ID: agm005756878 · Space group: P2_1/c (#14)

Basic Information

Formula
NaFeF4
Alex-ID
agm005756878
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
161.31
ų
Cell a
4.9860
Å
Cell b
5.7153
Å
Cell c
5.9987
Å
α angle
109.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFeF4
Na
2.00 · 16.7%
Fe
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-2.8916
eV/atom
Corrected total energy
-65.6269
eV
Raw total energy
-60.1609
eV

Electronic Structure

Indirect band gap
3.1494
eV
Direct band gap
3.1521
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9991
μB

Additional Information

Prototype ID

ABC4_56_spg14

Decomposition

NaFeF4

Computed at

2023-07-28 07:19:21.633947

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: agm005756878).

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 agm005756878
data_agm005756878
_cell_length_a     4.98596
_cell_length_b     5.71531
_cell_length_c     5.99867
_cell_angle_alpha  109.31988
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.31372
_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 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  F1 F 0.27384 0.80868 0.11637 1.00000
  F2 F 0.22616 0.30868 0.11637 1.00000
  F3 F 0.65671 0.60705 0.30433 1.00000
  F4 F 0.15671 0.89295 0.69567 1.00000
  F5 F 0.84329 0.10705 0.30433 1.00000
  F6 F 0.34329 0.39295 0.69567 1.00000
  F7 F 0.77384 0.69132 0.88363 1.00000
  F8 F 0.72616 0.19132 0.88363 1.00000
Get direct link