Material:

Mn3N2

ID:

MMD-953

Explore database:

Compounds with the same formula: Mn3N2 (2 entries found)
Compounds with the same elements: Mn-N (12 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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Mn3N2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.8626

b (Å)

2.8626

c (Å)

12.0507

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

98.749

Density (g/cm3)

6.485

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-172.4 meV/atom

Formation energy above hull

101.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn3N2

2 entries found

Compounds with the same elements: Mn-N

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.28 μB/cell

Averaged magnetic moment

1.63 μB/atom

Magnetic polarization, Js = μ0Ms

1.92 T (= 1527.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-3.59 MJ/m3 (= -2.21 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.10

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4e 0.500000 0.500000 0.168851 2.31 . .
2 Mn 4e 0.000000 0.000000 0.331149 2.30 . .
3 Mn 4e 0.000000 0.000000 0.000000 2.46 . .
4 Mn 4e 0.000000 0.000000 0.668851 2.30 . .
5 Mn 2a 0.500000 0.500000 0.831149 2.31 . .
6 Mn 2a 0.500000 0.500000 0.500000 2.46 . .
7 N 4e 0.500000 0.500000 0.340065 0.01 . .
8 N 4e 0.000000 0.000000 0.159935 0.01 . .
9 N 4e 0.000000 0.000000 0.840065 0.01 . .
10 N 4e 0.500000 0.500000 0.659935 0.01 . .
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 Mn 4e 2 Mn 4e 2.81 .
1 Mn 4e 3 Mn 4e 2.87 .
1 Mn 4e 4 Mn 4e 6.36 .
1 Mn 4e 5 Mn 2a 4.07 .
1 Mn 4e 6 Mn 2a 3.99 .
1 Mn 4e 7 N 4e 2.06 .
1 Mn 4e 8 N 4e 2.03 .
1 Mn 4e 9 N 4e 4.45 .
1 Mn 4e 10 N 4e 5.92 .
2 Mn 4e 3 Mn 4e 3.99 .
2 Mn 4e 4 Mn 4e 4.07 .
2 Mn 4e 5 Mn 2a 6.36 .
2 Mn 4e 6 Mn 2a 2.87 .
2 Mn 4e 7 N 4e 2.03 .
2 Mn 4e 8 N 4e 2.06 .
2 Mn 4e 9 N 4e 5.92 .
2 Mn 4e 10 N 4e 4.45 .
3 Mn 4e 4 Mn 4e 3.99 .
3 Mn 4e 5 Mn 2a 2.87 .
3 Mn 4e 6 Mn 2a 6.36 .
3 Mn 4e 7 N 4e 4.57 .
3 Mn 4e 8 N 4e 1.93 .
3 Mn 4e 9 N 4e 1.93 .
3 Mn 4e 10 N 4e 4.57 .
4 Mn 4e 5 Mn 2a 2.81 .
4 Mn 4e 6 Mn 2a 2.87 .
4 Mn 4e 7 N 4e 4.45 .
4 Mn 4e 8 N 4e 5.92 .
4 Mn 4e 9 N 4e 2.06 .
4 Mn 4e 10 N 4e 2.03 .
5 Mn 2a 6 Mn 2a 3.99 .
5 Mn 2a 7 N 4e 5.92 .
5 Mn 2a 8 N 4e 4.45 .
5 Mn 2a 9 N 4e 2.03 .
5 Mn 2a 10 N 4e 2.06 .
6 Mn 2a 7 N 4e 1.93 .
6 Mn 2a 8 N 4e 4.57 .
6 Mn 2a 9 N 4e 4.57 .
6 Mn 2a 10 N 4e 1.93 .
7 N 4e 8 N 4e 2.97 .
7 N 4e 9 N 4e 6.36 .
7 N 4e 10 N 4e 3.85 .
8 N 4e 9 N 4e 3.85 .
8 N 4e 10 N 4e 6.36 .
9 N 4e 10 N 4e 2.97 .
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) = (22, 22, 6) 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-12857
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