Material:

MnFe5N4

ID:

MMD-2727

Explore database:

Compounds with the same formula: MnFe5N4 (1 entry found)
Compounds with the same elements: Mn-Fe-N (15 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

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

MnFe5N4

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.8984

b (Å)

6.6266

c (Å)

4.6160

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

180.423

Density (g/cm3)

7.182

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

16.2 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: MnFe5N4

1 entry found

Compounds with the same elements: Mn-Fe-N

15 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.28 μB/cell

Averaged magnetic moment

0.01 μB/atom

Magnetic polarization, Js = μ0Ms

0.02 T (= 15.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2b 0.228788 0.000000 0.500000 1.10 . .
2 Mn 2b 0.771212 0.500000 0.000000 1.10 . .
3 Fe 8g 0.748924 0.232055 0.304713 -0.36 . .
4 Fe 8g 0.748924 0.232055 0.695287 -0.36 . .
5 Fe 8g 0.748924 0.767945 0.304713 -0.36 . .
6 Fe 8g 0.748924 0.767945 0.695287 -0.36 . .
7 Fe 8g 0.251076 0.267945 0.195287 -0.36 . .
8 Fe 8g 0.251076 0.267945 0.804713 -0.36 . .
9 Fe 8g 0.251076 0.732055 0.195287 -0.36 . .
10 Fe 8g 0.251076 0.732055 0.804713 -0.36 . .
11 Fe 2a 0.327726 0.500000 0.500000 0.21 . .
12 Fe 2a 0.672274 0.000000 0.000000 0.21 . .
13 N 4e 0.032767 0.723582 0.500000 -0.02 . .
14 N 4e 0.032767 0.276418 0.500000 -0.02 . .
15 N 4e 0.967233 0.776418 0.000000 -0.02 . .
16 N 4e 0.967233 0.223582 0.000000 -0.02 . .
17 N 4f 0.534460 0.500000 0.249102 0.00 . .
18 N 4f 0.534460 0.500000 0.750898 0.00 . .
19 N 4f 0.465540 0.000000 0.250898 0.00 . .
20 N 4f 0.465540 0.000000 0.749102 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 Mn 2b 2 Mn 2b 4.86 .
1 Mn 2b 3 Fe 8g 3.34 .
1 Mn 2b 4 Fe 8g 3.34 .
1 Mn 2b 5 Fe 8g 3.34 .
1 Mn 2b 6 Fe 8g 3.34 .
1 Mn 2b 7 Fe 8g 2.27 .
1 Mn 2b 8 Fe 8g 2.27 .
1 Mn 2b 9 Fe 8g 2.27 .
1 Mn 2b 10 Fe 8g 2.27 .
1 Mn 2b 11 Fe 2a 3.36 .
1 Mn 2b 12 Fe 2a 3.49 .
1 Mn 2b 13 N 4e 2.17 .
1 Mn 2b 14 N 4e 2.17 .
1 Mn 2b 15 N 4e 3.15 .
1 Mn 2b 16 N 4e 3.15 .
1 Mn 2b 17 N 4f 3.95 .
1 Mn 2b 18 N 4f 3.95 .
1 Mn 2b 19 N 4f 1.81 .
1 Mn 2b 20 N 4f 1.81 .
2 Mn 2b 3 Fe 8g 2.27 .
2 Mn 2b 4 Fe 8g 2.27 .
2 Mn 2b 5 Fe 8g 2.27 .
2 Mn 2b 6 Fe 8g 2.27 .
2 Mn 2b 7 Fe 8g 3.34 .
2 Mn 2b 8 Fe 8g 3.34 .
2 Mn 2b 9 Fe 8g 3.34 .
2 Mn 2b 10 Fe 8g 3.34 .
2 Mn 2b 11 Fe 2a 3.49 .
2 Mn 2b 12 Fe 2a 3.36 .
2 Mn 2b 13 N 4e 3.15 .
2 Mn 2b 14 N 4e 3.15 .
2 Mn 2b 15 N 4e 2.17 .
2 Mn 2b 16 N 4e 2.17 .
2 Mn 2b 17 N 4f 1.81 .
2 Mn 2b 18 N 4f 1.81 .
2 Mn 2b 19 N 4f 3.95 .
2 Mn 2b 20 N 4f 3.95 .
3 Fe 8g 4 Fe 8g 1.80 .
3 Fe 8g 5 Fe 8g 3.08 .
3 Fe 8g 6 Fe 8g 3.56 .
3 Fe 8g 7 Fe 8g 2.99 .
3 Fe 8g 8 Fe 8g 3.74 .
3 Fe 8g 9 Fe 8g 4.46 .
3 Fe 8g 10 Fe 8g 4.99 .
3 Fe 8g 11 Fe 2a 3.18 .
3 Fe 8g 12 Fe 2a 2.13 .
3 Fe 8g 13 N 4e 3.77 .
3 Fe 8g 14 N 4e 1.92 .
3 Fe 8g 15 N 4e 3.57 .
3 Fe 8g 16 N 4e 1.91 .
3 Fe 8g 17 N 4f 2.20 .
3 Fe 8g 18 N 4f 3.00 .
3 Fe 8g 19 N 4f 2.28 .
3 Fe 8g 20 N 4f 3.06 .
4 Fe 8g 5 Fe 8g 3.56 .
4 Fe 8g 6 Fe 8g 3.08 .
4 Fe 8g 7 Fe 8g 3.74 .
4 Fe 8g 8 Fe 8g 2.99 .
4 Fe 8g 9 Fe 8g 4.99 .
4 Fe 8g 10 Fe 8g 4.46 .
4 Fe 8g 11 Fe 2a 3.18 .
4 Fe 8g 12 Fe 2a 2.13 .
4 Fe 8g 13 N 4e 3.77 .
4 Fe 8g 14 N 4e 1.92 .
4 Fe 8g 15 N 4e 3.57 .
4 Fe 8g 16 N 4e 1.91 .
4 Fe 8g 17 N 4f 3.00 .
4 Fe 8g 18 N 4f 2.20 .
4 Fe 8g 19 N 4f 3.06 .
4 Fe 8g 20 N 4f 2.28 .
5 Fe 8g 6 Fe 8g 1.80 .
5 Fe 8g 7 Fe 8g 4.46 .
5 Fe 8g 8 Fe 8g 4.99 .
5 Fe 8g 9 Fe 8g 2.99 .
5 Fe 8g 10 Fe 8g 3.74 .
5 Fe 8g 11 Fe 2a 3.18 .
5 Fe 8g 12 Fe 2a 2.13 .
5 Fe 8g 13 N 4e 1.92 .
5 Fe 8g 14 N 4e 3.77 .
5 Fe 8g 15 N 4e 1.91 .
5 Fe 8g 16 N 4e 3.57 .
5 Fe 8g 17 N 4f 2.20 .
5 Fe 8g 18 N 4f 3.00 .
5 Fe 8g 19 N 4f 2.28 .
5 Fe 8g 20 N 4f 3.06 .
6 Fe 8g 7 Fe 8g 4.99 .
6 Fe 8g 8 Fe 8g 4.46 .
6 Fe 8g 9 Fe 8g 3.74 .
6 Fe 8g 10 Fe 8g 2.99 .
6 Fe 8g 11 Fe 2a 3.18 .
6 Fe 8g 12 Fe 2a 2.13 .
6 Fe 8g 13 N 4e 1.92 .
6 Fe 8g 14 N 4e 3.77 .
6 Fe 8g 15 N 4e 1.91 .
6 Fe 8g 16 N 4e 3.57 .
6 Fe 8g 17 N 4f 3.00 .
6 Fe 8g 18 N 4f 2.20 .
6 Fe 8g 19 N 4f 3.06 .
6 Fe 8g 20 N 4f 2.28 .
7 Fe 8g 8 Fe 8g 1.80 .
7 Fe 8g 9 Fe 8g 3.08 .
7 Fe 8g 10 Fe 8g 3.56 .
7 Fe 8g 11 Fe 2a 2.13 .
7 Fe 8g 12 Fe 2a 3.18 .
7 Fe 8g 13 N 4e 3.57 .
7 Fe 8g 14 N 4e 1.91 .
7 Fe 8g 15 N 4e 3.77 .
7 Fe 8g 16 N 4e 1.92 .
7 Fe 8g 17 N 4f 2.28 .
7 Fe 8g 18 N 4f 3.06 .
7 Fe 8g 19 N 4f 2.20 .
7 Fe 8g 20 N 4f 3.00 .
8 Fe 8g 9 Fe 8g 3.56 .
8 Fe 8g 10 Fe 8g 3.08 .
8 Fe 8g 11 Fe 2a 2.13 .
8 Fe 8g 12 Fe 2a 3.18 .
8 Fe 8g 13 N 4e 3.57 .
8 Fe 8g 14 N 4e 1.91 .
8 Fe 8g 15 N 4e 3.77 .
8 Fe 8g 16 N 4e 1.92 .
8 Fe 8g 17 N 4f 3.06 .
8 Fe 8g 18 N 4f 2.28 .
8 Fe 8g 19 N 4f 3.00 .
8 Fe 8g 20 N 4f 2.20 .
9 Fe 8g 10 Fe 8g 1.80 .
9 Fe 8g 11 Fe 2a 2.13 .
9 Fe 8g 12 Fe 2a 3.18 .
9 Fe 8g 13 N 4e 1.91 .
9 Fe 8g 14 N 4e 3.57 .
9 Fe 8g 15 N 4e 1.92 .
9 Fe 8g 16 N 4e 3.77 .
9 Fe 8g 17 N 4f 2.28 .
9 Fe 8g 18 N 4f 3.06 .
9 Fe 8g 19 N 4f 2.20 .
9 Fe 8g 20 N 4f 3.00 .
10 Fe 8g 11 Fe 2a 2.13 .
10 Fe 8g 12 Fe 2a 3.18 .
10 Fe 8g 13 N 4e 1.91 .
10 Fe 8g 14 N 4e 3.57 .
10 Fe 8g 15 N 4e 1.92 .
10 Fe 8g 16 N 4e 3.77 .
10 Fe 8g 17 N 4f 3.06 .
10 Fe 8g 18 N 4f 2.28 .
10 Fe 8g 19 N 4f 3.00 .
10 Fe 8g 20 N 4f 2.20 .
11 Fe 2a 12 Fe 2a 4.52 .
11 Fe 2a 13 N 4e 2.29 .
11 Fe 2a 14 N 4e 2.29 .
11 Fe 2a 15 N 4e 3.63 .
11 Fe 2a 16 N 4e 3.63 .
11 Fe 2a 17 N 4f 1.68 .
11 Fe 2a 18 N 4f 1.68 .
11 Fe 2a 19 N 4f 3.60 .
11 Fe 2a 20 N 4f 3.60 .
12 Fe 2a 13 N 4e 3.63 .
12 Fe 2a 14 N 4e 3.63 .
12 Fe 2a 15 N 4e 2.29 .
12 Fe 2a 16 N 4e 2.29 .
12 Fe 2a 17 N 4f 3.60 .
12 Fe 2a 18 N 4f 3.60 .
12 Fe 2a 19 N 4f 1.68 .
12 Fe 2a 20 N 4f 1.68 .
13 N 4e 14 N 4e 2.96 .
13 N 4e 15 N 4e 2.37 .
13 N 4e 16 N 4e 4.06 .
13 N 4e 17 N 4f 3.49 .
13 N 4e 18 N 4f 3.49 .
13 N 4e 19 N 4f 3.35 .
13 N 4e 20 N 4f 3.35 .
14 N 4e 15 N 4e 4.06 .
14 N 4e 16 N 4e 2.37 .
14 N 4e 17 N 4f 3.49 .
14 N 4e 18 N 4f 3.49 .
14 N 4e 19 N 4f 3.35 .
14 N 4e 20 N 4f 3.35 .
15 N 4e 16 N 4e 2.96 .
15 N 4e 17 N 4f 3.35 .
15 N 4e 18 N 4f 3.35 .
15 N 4e 19 N 4f 3.49 .
15 N 4e 20 N 4f 3.49 .
16 N 4e 17 N 4f 3.35 .
16 N 4e 18 N 4f 3.35 .
16 N 4e 19 N 4f 3.49 .
16 N 4e 20 N 4f 3.49 .
17 N 4f 18 N 4f 2.30 .
17 N 4f 19 N 4f 3.34 .
17 N 4f 20 N 4f 4.06 .
18 N 4f 19 N 4f 4.06 .
18 N 4f 20 N 4f 3.34 .
19 N 4f 20 N 4f 2.30 .
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:


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) = (None, None, None) 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-1247476
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