Material:

Fe2N

ID:

MMD-1260

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

orthorhombic

Space group number

18

Hermann-Mauguin

P2_12_12

Hall

P 2 2ab

Point group

222

Structure data:

Normalized formula

Fe2N

The number of formula units per unit cell

6

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

4.3319

b (Å)

4.7393

c (Å)

8.2120

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

168.594

Density (g/cm3)

7.428

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-31.4 meV/atom

Formation energy above hull

58.2 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

17.39 μB/cell

Averaged magnetic moment

0.97 μB/atom

Magnetic polarization, Js = μ0Ms

1.20 T (= 954.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.26 MJ/m3 (= 1.33 meV/cell)

Magnetic anisotropy constant, Kb-c

0.10 MJ/m3 (= 0.11 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.16 MJ/m3 (= -1.22 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.05

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4c 0.248102 0.167197 0.583337 1.24 . .
2 Fe 4c 0.748102 0.332803 0.416663 1.24 . .
3 Fe 4c 0.251445 0.669381 0.083081 1.52 . .
4 Fe 4c 0.251898 0.667197 0.416663 1.24 . .
5 Fe 4c 0.247615 0.664645 0.752235 1.37 . .
6 Fe 4c 0.747615 0.835355 0.247765 1.37 . .
7 Fe 4c 0.751898 0.832803 0.583337 1.24 . .
8 Fe 4c 0.248555 0.169381 0.916919 1.52 . .
9 Fe 4c 0.252385 0.164645 0.247765 1.37 . .
10 Fe 4c 0.752385 0.335355 0.752235 1.37 . .
11 Fe 4c 0.748555 0.330619 0.083081 1.52 . .
12 Fe 4c 0.751445 0.830619 0.916919 1.52 . .
13 N 2a 0.000000 0.000000 0.749596 -0.07 . .
14 N 2a 0.000000 0.500000 0.575647 -0.05 . .
15 N 2b 0.500000 0.000000 0.424353 -0.05 . .
16 N 2b 0.000000 0.000000 0.090976 -0.06 . .
17 N 2a 0.500000 0.500000 0.909024 -0.06 . .
18 N 2a 0.500000 0.500000 0.250404 -0.07 . .
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 4c 2 Fe 4c 2.68 .
1 Fe 4c 3 Fe 4c 4.73 .
1 Fe 4c 4 Fe 4c 2.74 .
1 Fe 4c 5 Fe 4c 2.74 .
1 Fe 4c 6 Fe 4c 3.84 .
1 Fe 4c 7 Fe 4c 2.67 .
1 Fe 4c 8 Fe 4c 2.74 .
1 Fe 4c 9 Fe 4c 2.76 .
1 Fe 4c 10 Fe 4c 2.68 .
1 Fe 4c 11 Fe 4c 4.70 .
1 Fe 4c 12 Fe 4c 3.83 .
1 Fe 4c 13 N 2a 1.91 .
1 Fe 4c 14 N 2a 1.91 .
1 Fe 4c 15 N 2b 1.88 .
1 Fe 4c 16 N 2b 4.26 .
1 Fe 4c 17 N 2a 3.29 .
1 Fe 4c 18 N 2a 3.34 .
2 Fe 4c 3 Fe 4c 3.83 .
2 Fe 4c 4 Fe 4c 2.67 .
2 Fe 4c 5 Fe 4c 3.84 .
2 Fe 4c 6 Fe 4c 2.74 .
2 Fe 4c 7 Fe 4c 2.74 .
2 Fe 4c 8 Fe 4c 4.70 .
2 Fe 4c 9 Fe 4c 2.68 .
2 Fe 4c 10 Fe 4c 2.76 .
2 Fe 4c 11 Fe 4c 2.74 .
2 Fe 4c 12 Fe 4c 4.73 .
2 Fe 4c 13 N 2a 3.34 .
2 Fe 4c 14 N 2a 1.88 .
2 Fe 4c 15 N 2b 1.91 .
2 Fe 4c 16 N 2b 3.29 .
2 Fe 4c 17 N 2a 4.26 .
2 Fe 4c 18 N 2a 1.91 .
3 Fe 4c 4 Fe 4c 2.74 .
3 Fe 4c 5 Fe 4c 2.72 .
3 Fe 4c 6 Fe 4c 2.66 .
3 Fe 4c 7 Fe 4c 4.70 .
3 Fe 4c 8 Fe 4c 2.73 .
3 Fe 4c 9 Fe 4c 2.71 .
3 Fe 4c 10 Fe 4c 3.82 .
3 Fe 4c 11 Fe 4c 2.69 .
3 Fe 4c 12 Fe 4c 2.67 .
3 Fe 4c 13 N 2a 3.34 .
3 Fe 4c 14 N 2a 4.27 .
3 Fe 4c 15 N 2b 3.39 .
3 Fe 4c 16 N 2b 1.91 .
3 Fe 4c 17 N 2a 1.96 .
3 Fe 4c 18 N 2a 1.92 .
4 Fe 4c 5 Fe 4c 2.76 .
4 Fe 4c 6 Fe 4c 2.68 .
4 Fe 4c 7 Fe 4c 2.68 .
4 Fe 4c 8 Fe 4c 4.73 .
4 Fe 4c 9 Fe 4c 2.74 .
4 Fe 4c 10 Fe 4c 3.84 .
4 Fe 4c 11 Fe 4c 3.83 .
4 Fe 4c 12 Fe 4c 4.70 .
4 Fe 4c 13 N 2a 3.34 .
4 Fe 4c 14 N 2a 1.88 .
4 Fe 4c 15 N 2b 1.91 .
4 Fe 4c 16 N 2b 3.29 .
4 Fe 4c 17 N 2a 4.26 .
4 Fe 4c 18 N 2a 1.91 .
5 Fe 4c 6 Fe 4c 4.68 .
5 Fe 4c 7 Fe 4c 2.68 .
5 Fe 4c 8 Fe 4c 2.71 .
5 Fe 4c 9 Fe 4c 4.71 .
5 Fe 4c 10 Fe 4c 2.65 .
5 Fe 4c 11 Fe 4c 3.82 .
5 Fe 4c 12 Fe 4c 2.66 .
5 Fe 4c 13 N 2a 1.92 .
5 Fe 4c 14 N 2a 1.97 .
5 Fe 4c 15 N 2b 3.31 .
5 Fe 4c 16 N 2b 3.38 .
5 Fe 4c 17 N 2a 1.86 .
5 Fe 4c 18 N 2a 4.31 .
6 Fe 4c 7 Fe 4c 2.76 .
6 Fe 4c 8 Fe 4c 3.82 .
6 Fe 4c 9 Fe 4c 2.65 .
6 Fe 4c 10 Fe 4c 4.71 .
6 Fe 4c 11 Fe 4c 2.71 .
6 Fe 4c 12 Fe 4c 2.72 .
6 Fe 4c 13 N 2a 4.31 .
6 Fe 4c 14 N 2a 3.31 .
6 Fe 4c 15 N 2b 1.97 .
6 Fe 4c 16 N 2b 1.86 .
6 Fe 4c 17 N 2a 3.38 .
6 Fe 4c 18 N 2a 1.92 .
7 Fe 4c 8 Fe 4c 3.83 .
7 Fe 4c 9 Fe 4c 3.84 .
7 Fe 4c 10 Fe 4c 2.74 .
7 Fe 4c 11 Fe 4c 4.73 .
7 Fe 4c 12 Fe 4c 2.74 .
7 Fe 4c 13 N 2a 1.91 .
7 Fe 4c 14 N 2a 1.91 .
7 Fe 4c 15 N 2b 1.88 .
7 Fe 4c 16 N 2b 4.26 .
7 Fe 4c 17 N 2a 3.29 .
7 Fe 4c 18 N 2a 3.34 .
8 Fe 4c 9 Fe 4c 2.72 .
8 Fe 4c 10 Fe 4c 2.66 .
8 Fe 4c 11 Fe 4c 2.67 .
8 Fe 4c 12 Fe 4c 2.69 .
8 Fe 4c 13 N 2a 1.92 .
8 Fe 4c 14 N 2a 3.39 .
8 Fe 4c 15 N 2b 4.27 .
8 Fe 4c 16 N 2b 1.96 .
8 Fe 4c 17 N 2a 1.91 .
8 Fe 4c 18 N 2a 3.34 .
9 Fe 4c 10 Fe 4c 4.68 .
9 Fe 4c 11 Fe 4c 2.66 .
9 Fe 4c 12 Fe 4c 3.82 .
9 Fe 4c 13 N 2a 4.31 .
9 Fe 4c 14 N 2a 3.31 .
9 Fe 4c 15 N 2b 1.97 .
9 Fe 4c 16 N 2b 1.86 .
9 Fe 4c 17 N 2a 3.38 .
9 Fe 4c 18 N 2a 1.92 .
10 Fe 4c 11 Fe 4c 2.72 .
10 Fe 4c 12 Fe 4c 2.71 .
10 Fe 4c 13 N 2a 1.92 .
10 Fe 4c 14 N 2a 1.97 .
10 Fe 4c 15 N 2b 3.31 .
10 Fe 4c 16 N 2b 3.38 .
10 Fe 4c 17 N 2a 1.86 .
10 Fe 4c 18 N 2a 4.31 .
11 Fe 4c 12 Fe 4c 2.73 .
11 Fe 4c 13 N 2a 3.34 .
11 Fe 4c 14 N 2a 4.27 .
11 Fe 4c 15 N 2b 3.39 .
11 Fe 4c 16 N 2b 1.91 .
11 Fe 4c 17 N 2a 1.96 .
11 Fe 4c 18 N 2a 1.92 .
12 Fe 4c 13 N 2a 1.92 .
12 Fe 4c 14 N 2a 3.39 .
12 Fe 4c 15 N 2b 4.27 .
12 Fe 4c 16 N 2b 1.96 .
12 Fe 4c 17 N 2a 1.91 .
12 Fe 4c 18 N 2a 3.34 .
13 N 2a 14 N 2a 2.77 .
13 N 2a 15 N 2b 3.44 .
13 N 2a 16 N 2b 2.80 .
13 N 2a 17 N 2a 3.47 .
13 N 2a 18 N 2a 5.21 .
14 N 2a 15 N 2b 3.44 .
14 N 2a 16 N 2b 4.63 .
14 N 2a 17 N 2a 3.49 .
14 N 2a 18 N 2a 3.44 .
15 N 2b 16 N 2b 3.49 .
15 N 2b 17 N 2a 4.63 .
15 N 2b 18 N 2a 2.77 .
16 N 2b 17 N 2a 3.54 .
16 N 2b 18 N 2a 3.47 .
17 N 2a 18 N 2a 2.80 .
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) = (14, 14, 8) 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-684744
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