Material:

FeN2

ID:

MMD-1066

Explore database:

Compounds with the same formula: FeN2 (1 entry found)
Compounds with the same elements: Fe-N (38 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

FeN2

The number of formula units per unit cell

2

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

3.8717

b (Å)

4.6294

c (Å)

2.5767

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

46.184

Density (g/cm3)

6.030

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

179.0 meV/atom

Formation energy above hull

267.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeN2

1 entry found

Compounds with the same elements: Fe-N

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.22 μB/cell

Averaged magnetic moment

0.04 μB/atom

Magnetic polarization, Js = μ0Ms

0.06 T (= 47.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.14 MJ/m3 (= 0.33 meV/cell)

Magnetic anisotropy constant, Kb-c

0.99 MJ/m3 (= 0.29 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.15 MJ/m3 (= -0.04 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

20.64

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2b 0.500000 0.000000 0.000000 0.09 . .
2 Fe 2b 0.000000 0.500000 0.500000 0.13 . .
3 N 4g 0.500000 0.871414 0.405214 -0.00 . .
4 N 4g 0.000000 0.628586 0.905214 -0.00 . .
5 N 4g 0.500000 0.128586 0.594786 -0.00 . .
6 N 4g 0.000000 0.371414 0.094786 -0.00 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Fe 2b 2 Fe 2b 3.28 .
1 Fe 2b 3 N 4g 1.20 .
1 Fe 2b 4 N 4g 2.60 .
1 Fe 2b 5 N 4g 1.20 .
1 Fe 2b 6 N 4g 2.60 .
2 Fe 2b 3 N 4g 2.60 .
2 Fe 2b 4 N 4g 1.20 .
2 Fe 2b 5 N 4g 2.60 .
2 Fe 2b 6 N 4g 1.20 .
3 N 4g 4 N 4g 2.58 .
3 N 4g 5 N 4g 1.29 .
3 N 4g 6 N 4g 3.12 .
4 N 4g 5 N 4g 3.12 .
4 N 4g 6 N 4g 1.29 .
5 N 4g 6 N 4g 2.58 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (24, 16, 14) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1080202
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: