Material:

Fe2N

ID:

MMD-1207

Explore database:

Compounds with the same formula: Fe2N (4 entries 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

trigonal

Space group number

162

Hermann-Mauguin

P-31m

Hall

-P 3 2

Point group

-3m

Structure data:

Normalized formula

Fe2N

The number of formula units per unit cell

3

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.7523

b (Å)

4.7523

c (Å)

4.3206

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

84.503

Density (g/cm3)

7.410

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-28.3 meV/atom

Formation energy above hull

61.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe2N

4 entries found

Compounds with the same elements: Fe-N

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.84 μB/cell

Averaged magnetic moment

0.98 μB/atom

Magnetic polarization, Js = μ0Ms

1.22 T (= 970.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.47 MJ/m3 (= -0.78 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.12

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 6k 0.000000 0.669744 0.747997 1.42 . .
2 Fe 6k 0.669744 0.000000 0.747997 1.42 . .
3 Fe 6k 0.330256 0.330256 0.747997 1.42 . .
4 Fe 6k 0.669744 0.669744 0.252003 1.42 . .
5 Fe 6k 0.000000 0.330256 0.252003 1.42 . .
6 Fe 6k 0.330256 0.000000 0.252003 1.42 . .
7 N 2d 0.666667 0.333333 0.500000 -0.06 . .
8 N 2d 0.333333 0.666667 0.500000 -0.06 . .
9 N 1a 0.000000 0.000000 0.000000 -0.06 . .
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 6k 2 Fe 6k 2.72 .
1 Fe 6k 3 Fe 6k 2.72 .
1 Fe 6k 4 Fe 6k 2.66 .
1 Fe 6k 5 Fe 6k 2.68 .
1 Fe 6k 6 Fe 6k 2.66 .
1 Fe 6k 7 N 2d 1.92 .
1 Fe 6k 8 N 2d 1.92 .
1 Fe 6k 9 N 1a 1.91 .
2 Fe 6k 3 Fe 6k 2.72 .
2 Fe 6k 4 Fe 6k 2.66 .
2 Fe 6k 5 Fe 6k 2.66 .
2 Fe 6k 6 Fe 6k 2.68 .
2 Fe 6k 7 N 2d 1.92 .
2 Fe 6k 8 N 2d 1.92 .
2 Fe 6k 9 N 1a 1.91 .
3 Fe 6k 4 Fe 6k 2.68 .
3 Fe 6k 5 Fe 6k 2.66 .
3 Fe 6k 6 Fe 6k 2.66 .
3 Fe 6k 7 N 2d 1.92 .
3 Fe 6k 8 N 2d 1.92 .
3 Fe 6k 9 N 1a 1.91 .
4 Fe 6k 5 Fe 6k 2.72 .
4 Fe 6k 6 Fe 6k 2.72 .
4 Fe 6k 7 N 2d 1.92 .
4 Fe 6k 8 N 2d 1.92 .
4 Fe 6k 9 N 1a 1.91 .
5 Fe 6k 6 Fe 6k 2.72 .
5 Fe 6k 7 N 2d 1.92 .
5 Fe 6k 8 N 2d 1.92 .
5 Fe 6k 9 N 1a 1.91 .
6 Fe 6k 7 N 2d 1.92 .
6 Fe 6k 8 N 2d 1.92 .
6 Fe 6k 9 N 1a 1.91 .
7 N 2d 8 N 2d 2.74 .
7 N 2d 9 N 1a 3.49 .
8 N 2d 9 N 1a 3.49 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (16, 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-248
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