Material:

Fe5N

ID:

MMD-178

Explore database:

Compounds with the same formula: Fe5N (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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

Fe5N

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

AGA search

Lattice parameters:

a (Å)

17.4660

b (Å)

3.8520

c (Å)

3.8750

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

260.706

Density (g/cm3)

7.471

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-13.0 meV/atom

Formation energy above hull

32.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe5N

4 entries found

Compounds with the same elements: Fe-N

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

46.16 μB/cell

Averaged magnetic moment

1.92 μB/atom

Magnetic polarization, Js = μ0Ms

2.06 T (= 1639.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.58 MJ/m3 (= -0.95 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.74 MJ/m3 (= -1.21 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.16 MJ/m3 (= -0.26 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.42

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4i 0.893680 0.000000 0.000000 -0.01 . .
2 N 4i 0.106320 0.000000 0.000000 -0.01 . .
3 N 4i 0.393680 0.500000 0.000000 -0.01 . .
4 N 4i 0.606320 0.500000 0.000000 -0.01 . .
5 Fe 2c 0.500000 0.000000 0.500000 2.70 . .
6 Fe 2c 0.000000 0.500000 0.500000 2.70 . .
7 Fe 4i 0.211960 0.000000 0.000000 1.76 . .
8 Fe 4i 0.788040 0.000000 0.000000 1.76 . .
9 Fe 4i 0.711960 0.500000 0.000000 1.76 . .
10 Fe 4i 0.288040 0.500000 0.000000 1.76 . .
11 Fe 4j 0.894090 0.000000 0.500000 2.08 . .
12 Fe 4j 0.105910 0.000000 0.500000 2.08 . .
13 Fe 4j 0.394090 0.500000 0.500000 2.08 . .
14 Fe 4j 0.605910 0.500000 0.500000 2.08 . .
15 Fe 2a 0.000000 0.000000 0.000000 1.93 . .
16 Fe 2a 0.500000 0.500000 0.000000 1.93 . .
17 Fe 4j 0.298690 0.000000 0.500000 2.50 . .
18 Fe 4j 0.701310 0.000000 0.500000 2.50 . .
19 Fe 4j 0.798690 0.500000 0.500000 2.50 . .
20 Fe 4j 0.201310 0.500000 0.500000 2.50 . .
21 Fe 4i 0.606090 0.000000 0.000000 2.01 . .
22 Fe 4i 0.393910 0.000000 0.000000 2.01 . .
23 Fe 4i 0.106090 0.500000 0.000000 2.01 . .
24 Fe 4i 0.893910 0.500000 0.000000 2.01 . .
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 N 4i 2 N 4i 3.71 .
1 N 4i 3 N 4i 8.94 .
1 N 4i 4 N 4i 5.38 .
1 N 4i 5 Fe 2c 7.14 .
1 N 4i 6 Fe 2c 3.30 .
1 N 4i 7 Fe 4i 5.56 .
1 N 4i 8 Fe 4i 1.85 .
1 N 4i 9 Fe 4i 3.71 .
1 N 4i 10 Fe 4i 7.15 .
1 N 4i 11 Fe 4j 1.94 .
1 N 4i 12 Fe 4j 4.18 .
1 N 4i 13 Fe 4j 9.14 .
1 N 4i 14 Fe 4j 5.72 .
1 N 4i 15 Fe 2a 1.86 .
1 N 4i 16 Fe 2a 7.14 .
1 N 4i 17 Fe 4j 7.33 .
1 N 4i 18 Fe 4j 3.88 .
1 N 4i 19 Fe 4j 3.20 .
1 N 4i 20 Fe 4j 6.03 .
1 N 4i 21 Fe 4i 5.02 .
1 N 4i 22 Fe 4i 8.73 .
1 N 4i 23 Fe 4i 4.18 .
1 N 4i 24 Fe 4i 1.93 .
2 N 4i 3 N 4i 5.38 .
2 N 4i 4 N 4i 8.94 .
2 N 4i 5 Fe 2c 7.14 .
2 N 4i 6 Fe 2c 3.30 .
2 N 4i 7 Fe 4i 1.85 .
2 N 4i 8 Fe 4i 5.56 .
2 N 4i 9 Fe 4i 7.15 .
2 N 4i 10 Fe 4i 3.71 .
2 N 4i 11 Fe 4j 4.18 .
2 N 4i 12 Fe 4j 1.94 .
2 N 4i 13 Fe 4j 5.72 .
2 N 4i 14 Fe 4j 9.14 .
2 N 4i 15 Fe 2a 1.86 .
2 N 4i 16 Fe 2a 7.14 .
2 N 4i 17 Fe 4j 3.88 .
2 N 4i 18 Fe 4j 7.33 .
2 N 4i 19 Fe 4j 6.03 .
2 N 4i 20 Fe 4j 3.20 .
2 N 4i 21 Fe 4i 8.73 .
2 N 4i 22 Fe 4i 5.02 .
2 N 4i 23 Fe 4i 1.93 .
2 N 4i 24 Fe 4i 4.18 .
3 N 4i 4 N 4i 3.71 .
3 N 4i 5 Fe 2c 3.30 .
3 N 4i 6 Fe 2c 7.14 .
3 N 4i 7 Fe 4i 3.71 .
3 N 4i 8 Fe 4i 7.15 .
3 N 4i 9 Fe 4i 5.56 .
3 N 4i 10 Fe 4i 1.85 .
3 N 4i 11 Fe 4j 9.14 .
3 N 4i 12 Fe 4j 5.72 .
3 N 4i 13 Fe 4j 1.94 .
3 N 4i 14 Fe 4j 4.18 .
3 N 4i 15 Fe 2a 7.14 .
3 N 4i 16 Fe 2a 1.86 .
3 N 4i 17 Fe 4j 3.20 .
3 N 4i 18 Fe 4j 6.03 .
3 N 4i 19 Fe 4j 7.33 .
3 N 4i 20 Fe 4j 3.88 .
3 N 4i 21 Fe 4i 4.18 .
3 N 4i 22 Fe 4i 1.93 .
3 N 4i 23 Fe 4i 5.02 .
3 N 4i 24 Fe 4i 8.73 .
4 N 4i 5 Fe 2c 3.30 .
4 N 4i 6 Fe 2c 7.14 .
4 N 4i 7 Fe 4i 7.15 .
4 N 4i 8 Fe 4i 3.71 .
4 N 4i 9 Fe 4i 1.85 .
4 N 4i 10 Fe 4i 5.56 .
4 N 4i 11 Fe 4j 5.72 .
4 N 4i 12 Fe 4j 9.14 .
4 N 4i 13 Fe 4j 4.18 .
4 N 4i 14 Fe 4j 1.94 .
4 N 4i 15 Fe 2a 7.14 .
4 N 4i 16 Fe 2a 1.86 .
4 N 4i 17 Fe 4j 6.03 .
4 N 4i 18 Fe 4j 3.20 .
4 N 4i 19 Fe 4j 3.88 .
4 N 4i 20 Fe 4j 7.33 .
4 N 4i 21 Fe 4i 1.93 .
4 N 4i 22 Fe 4i 4.18 .
4 N 4i 23 Fe 4i 8.73 .
4 N 4i 24 Fe 4i 5.02 .
5 Fe 2c 6 Fe 2c 8.94 .
5 Fe 2c 7 Fe 4i 5.39 .
5 Fe 2c 8 Fe 4i 5.39 .
5 Fe 2c 9 Fe 4i 4.60 .
5 Fe 2c 10 Fe 4i 4.60 .
5 Fe 2c 11 Fe 4j 6.88 .
5 Fe 2c 12 Fe 4j 6.88 .
5 Fe 2c 13 Fe 4j 2.67 .
5 Fe 2c 14 Fe 4j 2.67 .
5 Fe 2c 15 Fe 2a 8.95 .
5 Fe 2c 16 Fe 2a 2.73 .
5 Fe 2c 17 Fe 4j 3.52 .
5 Fe 2c 18 Fe 4j 3.52 .
5 Fe 2c 19 Fe 4j 5.56 .
5 Fe 2c 20 Fe 4j 5.56 .
5 Fe 2c 21 Fe 4i 2.68 .
5 Fe 2c 22 Fe 4i 2.68 .
5 Fe 2c 23 Fe 4i 7.40 .
5 Fe 2c 24 Fe 4i 7.40 .
6 Fe 2c 7 Fe 4i 4.60 .
6 Fe 2c 8 Fe 4i 4.60 .
6 Fe 2c 9 Fe 4i 5.39 .
6 Fe 2c 10 Fe 4i 5.39 .
6 Fe 2c 11 Fe 4j 2.67 .
6 Fe 2c 12 Fe 4j 2.67 .
6 Fe 2c 13 Fe 4j 6.88 .
6 Fe 2c 14 Fe 4j 6.88 .
6 Fe 2c 15 Fe 2a 2.73 .
6 Fe 2c 16 Fe 2a 8.95 .
6 Fe 2c 17 Fe 4j 5.56 .
6 Fe 2c 18 Fe 4j 5.56 .
6 Fe 2c 19 Fe 4j 3.52 .
6 Fe 2c 20 Fe 4j 3.52 .
6 Fe 2c 21 Fe 4i 7.40 .
6 Fe 2c 22 Fe 4i 7.40 .
6 Fe 2c 23 Fe 4i 2.68 .
6 Fe 2c 24 Fe 4i 2.68 .
7 Fe 4i 8 Fe 4i 7.40 .
7 Fe 4i 9 Fe 4i 8.94 .
7 Fe 4i 10 Fe 4i 2.34 .
7 Fe 4i 11 Fe 4j 5.88 .
7 Fe 4i 12 Fe 4j 2.68 .
7 Fe 4i 13 Fe 4j 4.19 .
7 Fe 4i 14 Fe 4j 7.40 .
7 Fe 4i 15 Fe 2a 3.70 .
7 Fe 4i 16 Fe 2a 5.39 .
7 Fe 4i 17 Fe 4j 2.46 .
7 Fe 4i 18 Fe 4j 8.76 .
7 Fe 4i 19 Fe 4j 7.72 .
7 Fe 4i 20 Fe 4j 2.74 .
7 Fe 4i 21 Fe 4i 6.88 .
7 Fe 4i 22 Fe 4i 3.18 .
7 Fe 4i 23 Fe 4i 2.67 .
7 Fe 4i 24 Fe 4i 5.88 .
8 Fe 4i 9 Fe 4i 2.34 .
8 Fe 4i 10 Fe 4i 8.94 .
8 Fe 4i 11 Fe 4j 2.68 .
8 Fe 4i 12 Fe 4j 5.88 .
8 Fe 4i 13 Fe 4j 7.40 .
8 Fe 4i 14 Fe 4j 4.19 .
8 Fe 4i 15 Fe 2a 3.70 .
8 Fe 4i 16 Fe 2a 5.39 .
8 Fe 4i 17 Fe 4j 8.76 .
8 Fe 4i 18 Fe 4j 2.46 .
8 Fe 4i 19 Fe 4j 2.74 .
8 Fe 4i 20 Fe 4j 7.72 .
8 Fe 4i 21 Fe 4i 3.18 .
8 Fe 4i 22 Fe 4i 6.88 .
8 Fe 4i 23 Fe 4i 5.88 .
8 Fe 4i 24 Fe 4i 2.67 .
9 Fe 4i 10 Fe 4i 7.40 .
9 Fe 4i 11 Fe 4j 4.19 .
9 Fe 4i 12 Fe 4j 7.40 .
9 Fe 4i 13 Fe 4j 5.88 .
9 Fe 4i 14 Fe 4j 2.68 .
9 Fe 4i 15 Fe 2a 5.39 .
9 Fe 4i 16 Fe 2a 3.70 .
9 Fe 4i 17 Fe 4j 7.72 .
9 Fe 4i 18 Fe 4j 2.74 .
9 Fe 4i 19 Fe 4j 2.46 .
9 Fe 4i 20 Fe 4j 8.76 .
9 Fe 4i 21 Fe 4i 2.67 .
9 Fe 4i 22 Fe 4i 5.88 .
9 Fe 4i 23 Fe 4i 6.88 .
9 Fe 4i 24 Fe 4i 3.18 .
10 Fe 4i 11 Fe 4j 7.40 .
10 Fe 4i 12 Fe 4j 4.19 .
10 Fe 4i 13 Fe 4j 2.68 .
10 Fe 4i 14 Fe 4j 5.88 .
10 Fe 4i 15 Fe 2a 5.39 .
10 Fe 4i 16 Fe 2a 3.70 .
10 Fe 4i 17 Fe 4j 2.74 .
10 Fe 4i 18 Fe 4j 7.72 .
10 Fe 4i 19 Fe 4j 8.76 .
10 Fe 4i 20 Fe 4j 2.46 .
10 Fe 4i 21 Fe 4i 5.88 .
10 Fe 4i 22 Fe 4i 2.67 .
10 Fe 4i 23 Fe 4i 3.18 .
10 Fe 4i 24 Fe 4i 6.88 .
11 Fe 4j 12 Fe 4j 3.70 .
11 Fe 4j 13 Fe 4j 8.94 .
11 Fe 4j 14 Fe 4j 5.39 .
11 Fe 4j 15 Fe 2a 2.68 .
11 Fe 4j 16 Fe 2a 7.41 .
11 Fe 4j 17 Fe 4j 7.07 .
11 Fe 4j 18 Fe 4j 3.37 .
11 Fe 4j 19 Fe 4j 2.55 .
11 Fe 4j 20 Fe 4j 5.70 .
11 Fe 4j 21 Fe 4i 5.39 .
11 Fe 4j 22 Fe 4i 8.94 .
11 Fe 4j 23 Fe 4i 4.60 .
11 Fe 4j 24 Fe 4i 2.73 .
12 Fe 4j 13 Fe 4j 5.39 .
12 Fe 4j 14 Fe 4j 8.94 .
12 Fe 4j 15 Fe 2a 2.68 .
12 Fe 4j 16 Fe 2a 7.41 .
12 Fe 4j 17 Fe 4j 3.37 .
12 Fe 4j 18 Fe 4j 7.07 .
12 Fe 4j 19 Fe 4j 5.70 .
12 Fe 4j 20 Fe 4j 2.55 .
12 Fe 4j 21 Fe 4i 8.94 .
12 Fe 4j 22 Fe 4i 5.39 .
12 Fe 4j 23 Fe 4i 2.73 .
12 Fe 4j 24 Fe 4i 4.60 .
13 Fe 4j 14 Fe 4j 3.70 .
13 Fe 4j 15 Fe 2a 7.41 .
13 Fe 4j 16 Fe 2a 2.68 .
13 Fe 4j 17 Fe 4j 2.55 .
13 Fe 4j 18 Fe 4j 5.70 .
13 Fe 4j 19 Fe 4j 7.07 .
13 Fe 4j 20 Fe 4j 3.37 .
13 Fe 4j 21 Fe 4i 4.60 .
13 Fe 4j 22 Fe 4i 2.73 .
13 Fe 4j 23 Fe 4i 5.39 .
13 Fe 4j 24 Fe 4i 8.94 .
14 Fe 4j 15 Fe 2a 7.41 .
14 Fe 4j 16 Fe 2a 2.68 .
14 Fe 4j 17 Fe 4j 5.70 .
14 Fe 4j 18 Fe 4j 2.55 .
14 Fe 4j 19 Fe 4j 3.37 .
14 Fe 4j 20 Fe 4j 7.07 .
14 Fe 4j 21 Fe 4i 2.73 .
14 Fe 4j 22 Fe 4i 4.60 .
14 Fe 4j 23 Fe 4i 8.94 .
14 Fe 4j 24 Fe 4i 5.39 .
15 Fe 2a 16 Fe 2a 8.94 .
15 Fe 2a 17 Fe 4j 5.57 .
15 Fe 2a 18 Fe 4j 5.57 .
15 Fe 2a 19 Fe 4j 4.45 .
15 Fe 2a 20 Fe 4j 4.45 .
15 Fe 2a 21 Fe 4i 6.88 .
15 Fe 2a 22 Fe 4i 6.88 .
15 Fe 2a 23 Fe 4i 2.67 .
15 Fe 2a 24 Fe 4i 2.67 .
16 Fe 2a 17 Fe 4j 4.45 .
16 Fe 2a 18 Fe 4j 4.45 .
16 Fe 2a 19 Fe 4j 5.57 .
16 Fe 2a 20 Fe 4j 5.57 .
16 Fe 2a 21 Fe 4i 2.67 .
16 Fe 2a 22 Fe 4i 2.67 .
16 Fe 2a 23 Fe 4i 6.88 .
16 Fe 2a 24 Fe 4i 6.88 .
17 Fe 4j 18 Fe 4j 7.03 .
17 Fe 4j 19 Fe 4j 8.94 .
17 Fe 4j 20 Fe 4j 2.57 .
17 Fe 4j 21 Fe 4i 5.71 .
17 Fe 4j 22 Fe 4i 2.55 .
17 Fe 4j 23 Fe 4i 4.33 .
17 Fe 4j 24 Fe 4i 7.58 .
18 Fe 4j 19 Fe 4j 2.57 .
18 Fe 4j 20 Fe 4j 8.94 .
18 Fe 4j 21 Fe 4i 2.55 .
18 Fe 4j 22 Fe 4i 5.71 .
18 Fe 4j 23 Fe 4i 7.58 .
18 Fe 4j 24 Fe 4i 4.33 .
19 Fe 4j 20 Fe 4j 7.03 .
19 Fe 4j 21 Fe 4i 4.33 .
19 Fe 4j 22 Fe 4i 7.58 .
19 Fe 4j 23 Fe 4i 5.71 .
19 Fe 4j 24 Fe 4i 2.55 .
20 Fe 4j 21 Fe 4i 7.58 .
20 Fe 4j 22 Fe 4i 4.33 .
20 Fe 4j 23 Fe 4i 2.55 .
20 Fe 4j 24 Fe 4i 5.71 .
21 Fe 4i 22 Fe 4i 3.71 .
21 Fe 4i 23 Fe 4i 8.94 .
21 Fe 4i 24 Fe 4i 5.38 .
22 Fe 4i 23 Fe 4i 5.38 .
22 Fe 4i 24 Fe 4i 8.94 .
23 Fe 4i 24 Fe 4i 3.71 .
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) = (4, 16, 16) 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

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