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NaFeN

Alexandria ALEX

Alex-ID: agm003202002 · Space group: Imma (#74)

Basic Information

Formula
NaFeN
Alex-ID
agm003202002
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
90.12
ų
Cell a
3.5265
Å
Cell b
4.9548
Å
Cell c
5.9806
Å
α angle
65.72
°
β angle
107.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFeN
Na
2.00 · 33.3%
Fe
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.2146
eV/atom
Corrected total energy
-36.7563
eV
Raw total energy
-36.7563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
5.5515
Total magnetisation
0.2714
μB

Additional Information

Prototype ID

ABC_151_spg12

Decomposition

NaFeN

Computed at

2021-12-03 04:07:59.138405

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: agm003202002).

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 agm003202002
data_agm003202002
_cell_length_a     3.52650
_cell_length_b     4.95484
_cell_length_c     5.98064
_cell_angle_alpha  65.71820
_cell_angle_beta   107.17023
_cell_angle_gamma  90.00209
_cell_volume       90.12287
_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 0.68797 0.44021 0.63705 1.00000
  Na2 Na 0.49296 0.13321 0.24591 1.00000
  Fe1 Fe 0.91582 0.70983 0.09175 1.00000
  Fe2 Fe 0.26538 0.86345 0.79134 1.00000
  N1 N 0.44579 0.67948 0.15163 1.00000
  N2 N 0.73539 0.89383 0.73142 1.00000
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