Navigation

HEAS Data Platform · Materials Science Database

NaFe2N3

Alexandria ALEX

Alex-ID: agm005690193 · Space group: Cmcm (#63)

Basic Information

Formula
NaFe2N3
Alex-ID
agm005690193
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
145.34
ų
Cell a
4.7220
Å
Cell b
6.2067
Å
Cell c
5.8502
Å
α angle
122.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFe2N3
Na
2.00 · 16.7%
Fe
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-0.2145
eV/atom
Corrected total energy
-86.7777
eV
Raw total energy
-86.7777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
6.3674
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_2211_spg63

Decomposition

Na2Fe2N3 FeN NaN3

Computed at

2023-08-23 21:11:18.171784

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: agm005690193).

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 agm005690193
data_agm005690193
_cell_length_a     4.72202
_cell_length_b     6.20673
_cell_length_c     5.85015
_cell_angle_alpha  122.03766
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.34476
_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 0.75000 0.27135 0.54271 1.00000
  Na2 Na 0.25000 0.72865 0.45729 1.00000
  Fe1 Fe 0.50000 0.19380 0.00000 1.00000
  Fe2 Fe 0.50000 0.80620 1.00000 1.00000
  Fe3 Fe 0.00000 0.80620 1.00000 1.00000
  Fe4 Fe 0.00000 0.19380 0.00000 1.00000
  N1 N 0.25000 0.53573 0.86583 1.00000
  N2 N 0.75000 0.46427 0.13417 1.00000
  N3 N 0.75000 0.66989 0.13417 1.00000
  N4 N 0.25000 0.33011 0.86583 1.00000
  N5 N 0.25000 0.08795 0.17590 1.00000
  N6 N 0.75000 0.91205 0.82410 1.00000
Get direct link