Material:

Mn2N

ID:

MMD-1025

Explore database:

Compounds with the same formula: Mn2N (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

orthorhombic

Space group number

60

Hermann-Mauguin

Pbcn

Hall

-P 2n 2ab

Point group

mmm

Structure data:

Normalized formula

Mn2N

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

4.3973

b (Å)

5.5478

c (Å)

4.8269

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

117.756

Density (g/cm3)

6.988

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-265.3 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn2N

2 entries found

Compounds with the same elements: Mn-N

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.11 μB/cell

Averaged magnetic moment

1.34 μB/atom

Magnetic polarization, Js = μ0Ms

1.59 T (= 1265.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.00 MJ/m3 (= -0.73 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.58 MJ/m3 (= -0.42 meV/cell)

Magnetic anisotropy constant, Kb-a

0.42 MJ/m3 (= 0.31 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.70

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 8d 0.250086 0.082902 0.879009 1.85 . .
2 Mn 8d 0.750086 0.917098 0.620991 1.85 . .
3 Mn 8d 0.249914 0.582902 0.620991 1.85 . .
4 Mn 8d 0.749914 0.417098 0.879009 1.85 . .
5 Mn 8d 0.250086 0.582902 0.120991 1.85 . .
6 Mn 8d 0.750086 0.417098 0.379009 1.85 . .
7 Mn 8d 0.249914 0.082902 0.379009 1.85 . .
8 Mn 8d 0.749914 0.917098 0.120991 1.85 . .
9 N 4c 0.500000 0.750000 0.866190 -0.11 . .
10 N 4c 0.000000 0.250000 0.633810 -0.11 . .
11 N 4c 0.500000 0.250000 0.133810 -0.11 . .
12 N 4c 0.000000 0.750000 0.366190 -0.11 . .
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 8d 2 Mn 8d 2.69 .
1 Mn 8d 3 Mn 8d 3.04 .
1 Mn 8d 4 Mn 8d 2.88 .
1 Mn 8d 5 Mn 8d 3.01 .
1 Mn 8d 6 Mn 8d 3.75 .
1 Mn 8d 7 Mn 8d 2.41 .
1 Mn 8d 8 Mn 8d 2.65 .
1 Mn 8d 9 N 4c 2.15 .
1 Mn 8d 10 N 4c 1.86 .
1 Mn 8d 11 N 4c 1.89 .
1 Mn 8d 12 N 4c 3.19 .
2 Mn 8d 3 Mn 8d 2.88 .
2 Mn 8d 4 Mn 8d 3.04 .
2 Mn 8d 5 Mn 8d 3.75 .
2 Mn 8d 6 Mn 8d 3.01 .
2 Mn 8d 7 Mn 8d 2.65 .
2 Mn 8d 8 Mn 8d 2.41 .
2 Mn 8d 9 N 4c 1.86 .
2 Mn 8d 10 N 4c 2.15 .
2 Mn 8d 11 N 4c 3.19 .
2 Mn 8d 12 N 4c 1.89 .
3 Mn 8d 4 Mn 8d 2.69 .
3 Mn 8d 5 Mn 8d 2.41 .
3 Mn 8d 6 Mn 8d 2.65 .
3 Mn 8d 7 Mn 8d 3.01 .
3 Mn 8d 8 Mn 8d 3.75 .
3 Mn 8d 9 N 4c 1.86 .
3 Mn 8d 10 N 4c 2.15 .
3 Mn 8d 11 N 4c 3.19 .
3 Mn 8d 12 N 4c 1.89 .
4 Mn 8d 5 Mn 8d 2.65 .
4 Mn 8d 6 Mn 8d 2.41 .
4 Mn 8d 7 Mn 8d 3.75 .
4 Mn 8d 8 Mn 8d 3.01 .
4 Mn 8d 9 N 4c 2.15 .
4 Mn 8d 10 N 4c 1.86 .
4 Mn 8d 11 N 4c 1.89 .
4 Mn 8d 12 N 4c 3.19 .
5 Mn 8d 6 Mn 8d 2.69 .
5 Mn 8d 7 Mn 8d 3.04 .
5 Mn 8d 8 Mn 8d 2.88 .
5 Mn 8d 9 N 4c 1.89 .
5 Mn 8d 10 N 4c 3.19 .
5 Mn 8d 11 N 4c 2.15 .
5 Mn 8d 12 N 4c 1.86 .
6 Mn 8d 7 Mn 8d 2.88 .
6 Mn 8d 8 Mn 8d 3.04 .
6 Mn 8d 9 N 4c 3.19 .
6 Mn 8d 10 N 4c 1.89 .
6 Mn 8d 11 N 4c 1.86 .
6 Mn 8d 12 N 4c 2.15 .
7 Mn 8d 8 Mn 8d 2.69 .
7 Mn 8d 9 N 4c 3.19 .
7 Mn 8d 10 N 4c 1.89 .
7 Mn 8d 11 N 4c 1.86 .
7 Mn 8d 12 N 4c 2.15 .
8 Mn 8d 9 N 4c 1.89 .
8 Mn 8d 10 N 4c 3.19 .
8 Mn 8d 11 N 4c 2.15 .
8 Mn 8d 12 N 4c 1.86 .
9 N 4c 10 N 4c 3.71 .
9 N 4c 11 N 4c 3.06 .
9 N 4c 12 N 4c 3.26 .
10 N 4c 11 N 4c 3.26 .
10 N 4c 12 N 4c 3.06 .
11 N 4c 12 N 4c 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) = (14, 14, 12) 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-9981
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