Navigation

HEAS Data Platform · Materials Science Database

NaFeN

Alexandria ALEX

Alex-ID: agm002104403 · Space group: R3m (#160)

Basic Information

Formula
NaFeN
Alex-ID
agm002104403
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
116.10
ų
Cell a
3.0071
Å
Cell b
3.0071
Å
Cell c
14.8252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFeN
Na
3.00 · 33.3%
Fe
3.00 · 33.3%
N
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.2034
eV/atom
Corrected total energy
-55.0336
eV
Raw total energy
-55.0336
eV

Electronic Structure

Indirect band gap
0.3217
eV
Direct band gap
0.6095
eV
DOS at Fermi level
0.4363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2972_spg160

Decomposition

NaFeN

Computed at

2021-11-12 06:43:31.364334

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: agm002104403).

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 agm002104403
data_agm002104403
_cell_length_a     3.00714
_cell_length_b     3.00714
_cell_length_c     14.82518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       116.10177
_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 0.00000 0.55932 1.00000
  Na2 Na 0.33333 0.66667 0.22599 1.00000
  Na3 Na 0.66667 0.33333 0.89265 1.00000
  Fe1 Fe 0.00000 0.00000 0.06360 1.00000
  Fe2 Fe 0.33333 0.66667 0.73027 1.00000
  Fe3 Fe 0.66667 0.33333 0.39693 1.00000
  N1 N 0.00000 0.00000 0.76135 1.00000
  N2 N 0.33333 0.66667 0.42802 1.00000
  N3 N 0.66667 0.33333 0.09468 1.00000
Get direct link