Material:

Fe4N

ID:

MMD-1148

Explore database:

Compounds with the same formula: Fe4N (3 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

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Fe4N

The number of formula units per unit cell

3

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.5754

b (Å)

2.5754

c (Å)

25.3729

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

145.739

Density (g/cm3)

8.114

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

155.4 meV/atom

Formation energy above hull

209.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe4N

3 entries found

Compounds with the same elements: Fe-N

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.78 μB/cell

Averaged magnetic moment

1.32 μB/atom

Magnetic polarization, Js = μ0Ms

1.58 T (= 1257.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.41 MJ/m3 (= -0.37 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.46

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 6c 0.666667 0.333333 0.204776 2.27 . .
2 Fe 6c 0.000000 0.000000 0.128558 2.27 . .
3 Fe 6c 0.333333 0.666667 0.048101 0.91 . .
4 Fe 6c 0.333333 0.666667 0.285232 0.91 . .
5 Fe 6c 0.333333 0.666667 0.538109 2.27 . .
6 Fe 6c 0.666667 0.333333 0.461891 2.27 . .
7 Fe 6c 0.000000 0.000000 0.381434 0.91 . .
8 Fe 6c 0.000000 0.000000 0.618566 0.91 . .
9 Fe 6c 0.000000 0.000000 0.871442 2.27 . .
10 Fe 6c 0.333333 0.666667 0.795224 2.27 . .
11 Fe 6c 0.666667 0.333333 0.714768 0.91 . .
12 Fe 6c 0.666667 0.333333 0.951899 0.91 . .
13 N 3a 0.666667 0.333333 0.333333 -0.08 . .
14 N 3a 0.333333 0.666667 0.666667 -0.08 . .
15 N 3a 0.000000 0.000000 0.000000 -0.08 . .
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 6c 2 Fe 6c 2.44 .
1 Fe 6c 3 Fe 6c 4.24 .
1 Fe 6c 4 Fe 6c 2.53 .
1 Fe 6c 5 Fe 6c 8.59 .
1 Fe 6c 6 Fe 6c 6.52 .
1 Fe 6c 7 Fe 6c 4.72 .
1 Fe 6c 8 Fe 6c 10.60 .
1 Fe 6c 9 Fe 6c 8.59 .
1 Fe 6c 10 Fe 6c 10.50 .
1 Fe 6c 11 Fe 6c 12.43 .
1 Fe 6c 12 Fe 6c 6.42 .
1 Fe 6c 13 N 3a 3.26 .
1 Fe 6c 14 N 3a 11.81 .
1 Fe 6c 15 N 3a 5.40 .
2 Fe 6c 3 Fe 6c 2.53 .
2 Fe 6c 4 Fe 6c 4.24 .
2 Fe 6c 5 Fe 6c 10.50 .
2 Fe 6c 6 Fe 6c 8.59 .
2 Fe 6c 7 Fe 6c 6.42 .
2 Fe 6c 8 Fe 6c 12.43 .
2 Fe 6c 9 Fe 6c 6.52 .
2 Fe 6c 10 Fe 6c 8.59 .
2 Fe 6c 11 Fe 6c 10.60 .
2 Fe 6c 12 Fe 6c 4.72 .
2 Fe 6c 13 N 3a 5.40 .
2 Fe 6c 14 N 3a 11.81 .
2 Fe 6c 15 N 3a 3.26 .
3 Fe 6c 4 Fe 6c 6.02 .
3 Fe 6c 5 Fe 6c 12.43 .
3 Fe 6c 6 Fe 6c 10.60 .
3 Fe 6c 7 Fe 6c 8.59 .
3 Fe 6c 8 Fe 6c 11.00 .
3 Fe 6c 9 Fe 6c 4.72 .
3 Fe 6c 10 Fe 6c 6.42 .
3 Fe 6c 11 Fe 6c 8.59 .
3 Fe 6c 12 Fe 6c 2.86 .
3 Fe 6c 13 N 3a 7.39 .
3 Fe 6c 14 N 3a 9.68 .
3 Fe 6c 15 N 3a 1.92 .
4 Fe 6c 5 Fe 6c 6.42 .
4 Fe 6c 6 Fe 6c 4.72 .
4 Fe 6c 7 Fe 6c 2.86 .
4 Fe 6c 8 Fe 6c 8.59 .
4 Fe 6c 9 Fe 6c 10.60 .
4 Fe 6c 10 Fe 6c 12.43 .
4 Fe 6c 11 Fe 6c 11.00 .
4 Fe 6c 12 Fe 6c 8.59 .
4 Fe 6c 13 N 3a 1.92 .
4 Fe 6c 14 N 3a 9.68 .
4 Fe 6c 15 N 3a 7.39 .
5 Fe 6c 6 Fe 6c 2.44 .
5 Fe 6c 7 Fe 6c 4.24 .
5 Fe 6c 8 Fe 6c 2.53 .
5 Fe 6c 9 Fe 6c 8.59 .
5 Fe 6c 10 Fe 6c 6.52 .
5 Fe 6c 11 Fe 6c 4.72 .
5 Fe 6c 12 Fe 6c 10.60 .
5 Fe 6c 13 N 3a 5.40 .
5 Fe 6c 14 N 3a 3.26 .
5 Fe 6c 15 N 3a 11.81 .
6 Fe 6c 7 Fe 6c 2.53 .
6 Fe 6c 8 Fe 6c 4.24 .
6 Fe 6c 9 Fe 6c 10.50 .
6 Fe 6c 10 Fe 6c 8.59 .
6 Fe 6c 11 Fe 6c 6.42 .
6 Fe 6c 12 Fe 6c 12.43 .
6 Fe 6c 13 N 3a 3.26 .
6 Fe 6c 14 N 3a 5.40 .
6 Fe 6c 15 N 3a 11.81 .
7 Fe 6c 8 Fe 6c 6.02 .
7 Fe 6c 9 Fe 6c 12.43 .
7 Fe 6c 10 Fe 6c 10.60 .
7 Fe 6c 11 Fe 6c 8.59 .
7 Fe 6c 12 Fe 6c 11.00 .
7 Fe 6c 13 N 3a 1.92 .
7 Fe 6c 14 N 3a 7.39 .
7 Fe 6c 15 N 3a 9.68 .
8 Fe 6c 9 Fe 6c 6.42 .
8 Fe 6c 10 Fe 6c 4.72 .
8 Fe 6c 11 Fe 6c 2.86 .
8 Fe 6c 12 Fe 6c 8.59 .
8 Fe 6c 13 N 3a 7.39 .
8 Fe 6c 14 N 3a 1.92 .
8 Fe 6c 15 N 3a 9.68 .
9 Fe 6c 10 Fe 6c 2.44 .
9 Fe 6c 11 Fe 6c 4.24 .
9 Fe 6c 12 Fe 6c 2.53 .
9 Fe 6c 13 N 3a 11.81 .
9 Fe 6c 14 N 3a 5.40 .
9 Fe 6c 15 N 3a 3.26 .
10 Fe 6c 11 Fe 6c 2.53 .
10 Fe 6c 12 Fe 6c 4.24 .
10 Fe 6c 13 N 3a 11.81 .
10 Fe 6c 14 N 3a 3.26 .
10 Fe 6c 15 N 3a 5.40 .
11 Fe 6c 12 Fe 6c 6.02 .
11 Fe 6c 13 N 3a 9.68 .
11 Fe 6c 14 N 3a 1.92 .
11 Fe 6c 15 N 3a 7.39 .
12 Fe 6c 13 N 3a 9.68 .
12 Fe 6c 14 N 3a 7.39 .
12 Fe 6c 15 N 3a 1.92 .
13 N 3a 14 N 3a 8.59 .
13 N 3a 15 N 3a 8.59 .
14 N 3a 15 N 3a 8.59 .
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) = (28, 28, 2) 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-1225203
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