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HEAS Data Platform · Materials Science Database

Fe2NiN2

Alexandria ALEX

Alex-ID: agm005508232 · Space group: Pmmn (#59)

Basic Information

Formula
Fe2NiN2
Alex-ID
agm005508232
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
91.36
ų
Cell a
2.7730
Å
Cell b
2.7866
Å
Cell c
11.8238
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2NiN2
Fe
4.00 · 40.0%
Ni
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2420
eV/atom
Formation energy
-0.0045
eV/atom
Corrected total energy
-77.2735
eV
Raw total energy
-77.2735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
10.0997
Total magnetisation
3.7787
μB

Additional Information

Prototype ID

AB2C2_723_spg44

Decomposition

FeNi8 Ni3N FeN

Computed at

2023-03-20 11:44:07.149072

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: agm005508232).

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 agm005508232
data_agm005508232
_cell_length_a     2.77300
_cell_length_b     2.78655
_cell_length_c     11.82378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.36381
_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
  Fe1 Fe 0.50000 0.26052 0.81988 1.00000
  Fe2 Fe 0.50000 0.26052 0.18012 1.00000
  Fe3 Fe 0.00000 0.73948 0.68012 1.00000
  Fe4 Fe 0.00000 0.73948 0.31988 1.00000
  Ni1 Ni 0.50000 0.23681 0.50000 1.00000
  Ni2 Ni 0.00000 0.76319 0.00000 1.00000
  N1 N 0.50000 0.24589 0.34559 1.00000
  N2 N 0.50000 0.24589 0.65441 1.00000
  N3 N 0.00000 0.75411 0.15441 1.00000
  N4 N 0.00000 0.75411 0.84559 1.00000
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