Material:

Mn3N4

ID:

MMD-908

Explore database:

Compounds with the same formula: Mn3N4 (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

hexagonal

Space group number

176

Hermann-Mauguin

P6_3/m

Hall

-P 6c

Point group

6/m

Structure data:

Normalized formula

Mn3N4

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

7.8288

b (Å)

7.8288

c (Å)

2.6201

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

139.070

Density (g/cm3)

5.274

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-43.5 meV/atom

Formation energy above hull

202.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn3N4

2 entries found

Compounds with the same elements: Mn-N

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 6h 0.550193 0.729752 0.750000 0.00 . .
2 Mn 6h 0.179559 0.449807 0.750000 0.00 . .
3 Mn 6h 0.270248 0.820441 0.750000 0.00 . .
4 Mn 6h 0.449807 0.270248 0.250000 0.00 . .
5 Mn 6h 0.820441 0.550193 0.250000 0.00 . .
6 Mn 6h 0.729752 0.179559 0.250000 0.00 . .
7 N 6h 0.673506 0.990362 0.750000 -0.00 . .
8 N 6h 0.316857 0.326494 0.750000 -0.00 . .
9 N 6h 0.009638 0.683143 0.750000 -0.00 . .
10 N 6h 0.326494 0.009638 0.250000 -0.00 . .
11 N 6h 0.683143 0.673506 0.250000 -0.00 . .
12 N 6h 0.990362 0.316857 0.250000 -0.00 . .
13 N 2c 0.666667 0.333333 0.750000 0.00 . .
14 N 2c 0.333333 0.666667 0.250000 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 6h 2 Mn 6h 2.62 .
1 Mn 6h 3 Mn 6h 2.62 .
1 Mn 6h 4 Mn 6h 3.53 .
1 Mn 6h 5 Mn 6h 3.34 .
1 Mn 6h 6 Mn 6h 3.34 .
1 Mn 6h 7 N 6h 1.77 .
1 Mn 6h 8 N 6h 2.75 .
1 Mn 6h 9 N 6h 3.79 .
1 Mn 6h 10 N 6h 3.66 .
1 Mn 6h 11 N 6h 1.86 .
1 Mn 6h 12 N 6h 4.15 .
1 Mn 6h 13 N 2c 3.65 .
1 Mn 6h 14 N 2c 2.00 .
2 Mn 6h 3 Mn 6h 2.62 .
2 Mn 6h 4 Mn 6h 3.34 .
2 Mn 6h 5 Mn 6h 3.53 .
2 Mn 6h 6 Mn 6h 3.34 .
2 Mn 6h 7 N 6h 3.79 .
2 Mn 6h 8 N 6h 1.77 .
2 Mn 6h 9 N 6h 2.75 .
2 Mn 6h 10 N 6h 4.15 .
2 Mn 6h 11 N 6h 3.66 .
2 Mn 6h 12 N 6h 1.86 .
2 Mn 6h 13 N 2c 3.65 .
2 Mn 6h 14 N 2c 2.00 .
3 Mn 6h 4 Mn 6h 3.34 .
3 Mn 6h 5 Mn 6h 3.34 .
3 Mn 6h 6 Mn 6h 3.53 .
3 Mn 6h 7 N 6h 2.75 .
3 Mn 6h 8 N 6h 3.79 .
3 Mn 6h 9 N 6h 1.77 .
3 Mn 6h 10 N 6h 1.86 .
3 Mn 6h 11 N 6h 4.15 .
3 Mn 6h 12 N 6h 3.66 .
3 Mn 6h 13 N 2c 3.65 .
3 Mn 6h 14 N 2c 2.00 .
4 Mn 6h 5 Mn 6h 2.62 .
4 Mn 6h 6 Mn 6h 2.62 .
4 Mn 6h 7 N 6h 3.66 .
4 Mn 6h 8 N 6h 1.86 .
4 Mn 6h 9 N 6h 4.15 .
4 Mn 6h 10 N 6h 1.77 .
4 Mn 6h 11 N 6h 2.75 .
4 Mn 6h 12 N 6h 3.79 .
4 Mn 6h 13 N 2c 2.00 .
4 Mn 6h 14 N 2c 3.65 .
5 Mn 6h 6 Mn 6h 2.62 .
5 Mn 6h 7 N 6h 4.15 .
5 Mn 6h 8 N 6h 3.66 .
5 Mn 6h 9 N 6h 1.86 .
5 Mn 6h 10 N 6h 3.79 .
5 Mn 6h 11 N 6h 1.77 .
5 Mn 6h 12 N 6h 2.75 .
5 Mn 6h 13 N 2c 2.00 .
5 Mn 6h 14 N 2c 3.65 .
6 Mn 6h 7 N 6h 1.86 .
6 Mn 6h 8 N 6h 4.15 .
6 Mn 6h 9 N 6h 3.66 .
6 Mn 6h 10 N 6h 2.75 .
6 Mn 6h 11 N 6h 3.79 .
6 Mn 6h 12 N 6h 1.77 .
6 Mn 6h 13 N 2c 2.00 .
6 Mn 6h 14 N 2c 3.65 .
7 N 6h 8 N 6h 4.36 .
7 N 6h 9 N 6h 4.36 .
7 N 6h 10 N 6h 3.09 .
7 N 6h 11 N 6h 2.84 .
7 N 6h 12 N 6h 2.84 .
7 N 6h 13 N 2c 2.71 .
7 N 6h 14 N 2c 2.91 .
8 N 6h 9 N 6h 4.36 .
8 N 6h 10 N 6h 2.84 .
8 N 6h 11 N 6h 3.09 .
8 N 6h 12 N 6h 2.84 .
8 N 6h 13 N 2c 2.71 .
8 N 6h 14 N 2c 2.91 .
9 N 6h 10 N 6h 2.84 .
9 N 6h 11 N 6h 2.84 .
9 N 6h 12 N 6h 3.09 .
9 N 6h 13 N 2c 2.71 .
9 N 6h 14 N 2c 2.91 .
10 N 6h 11 N 6h 4.36 .
10 N 6h 12 N 6h 4.36 .
10 N 6h 13 N 2c 2.91 .
10 N 6h 14 N 2c 2.71 .
11 N 6h 12 N 6h 4.36 .
11 N 6h 13 N 2c 2.91 .
11 N 6h 14 N 2c 2.71 .
12 N 6h 13 N 2c 2.91 .
12 N 6h 14 N 2c 2.71 .
13 N 2c 14 N 2c 4.71 .
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:


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-1080197
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