Navigation

HEAS Data Platform · Materials Science Database

ZrFeN2

Alexandria ALEX

Alex-ID: agm005277883 · Space group: Pnma (#62)

Basic Information

Formula
ZrFeN2
Alex-ID
agm005277883
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
202.61
ų
Cell a
4.4122
Å
Cell b
6.3553
Å
Cell c
7.2257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrFeN2
Zr
4.00 · 25.0%
Fe
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
-0.9182
eV/atom
Corrected total energy
-146.3547
eV
Raw total energy
-146.3547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
9.3418
Total magnetisation
13.1518
μB

Additional Information

Prototype ID

ABC2_123_spg33

Decomposition

Zr3N4 Fe3N FeN

Computed at

2023-05-07 07:52:25.364027

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: agm005277883).

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 agm005277883
data_agm005277883
_cell_length_a     4.41219
_cell_length_b     6.35532
_cell_length_c     7.22570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.61492
_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
  Zr1 Zr 0.75000 0.60085 0.63059 1.00000
  Zr2 Zr 0.25000 0.39915 0.36941 1.00000
  Zr3 Zr 0.25000 0.89915 0.13059 1.00000
  Zr4 Zr 0.75000 0.10085 0.86941 1.00000
  Fe1 Fe 0.75000 0.57730 0.12719 1.00000
  Fe2 Fe 0.25000 0.42270 0.87281 1.00000
  Fe3 Fe 0.25000 0.92270 0.62719 1.00000
  Fe4 Fe 0.75000 0.07730 0.37281 1.00000
  N1 N 0.25000 0.58713 0.62110 1.00000
  N2 N 0.75000 0.41287 0.37890 1.00000
  N3 N 0.75000 0.91287 0.12110 1.00000
  N4 N 0.25000 0.08713 0.87890 1.00000
  N5 N 0.25000 0.56658 0.11716 1.00000
  N6 N 0.75000 0.43342 0.88284 1.00000
  N7 N 0.75000 0.93342 0.61716 1.00000
  N8 N 0.25000 0.06658 0.38284 1.00000
Get direct link