Material:

Mn2NiN2

ID:

MMD-2707

Explore database:

Compounds with the same formula: Mn2NiN2 (3 entries found)
Compounds with the same elements: Mn-Ni-N (11 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

Mn2NiN2

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)

2.8509

b (Å)

11.6449

c (Å)

2.8553

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

94.794

Density (g/cm3)

6.887

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-180.5 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: Mn2NiN2

3 entries found

Compounds with the same elements: Mn-Ni-N

11 entries found

Binary compounds in Mn-Ni system

5 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Ni-N system

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.19 μB/cell

Averaged magnetic moment

1.12 μB/atom

Magnetic polarization, Js = μ0Ms

1.38 T (= 1098.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.50 MJ/m3 (= 0.29 meV/cell)

Magnetic anisotropy constant, Kb-c

0.50 MJ/m3 (= 0.29 meV/cell)

Magnetic anisotropy constant, Kb-a

0.00 MJ/m3 (= 0.00 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.57

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 0.258254 0.840236 2.44 . .
2 Mn 4e 0.500000 0.258254 0.159764 2.44 . .
3 Mn 4e 0.000000 0.741746 0.659764 2.44 . .
4 Mn 4e 0.000000 0.741746 0.340236 2.44 . .
5 Ni 2a 0.500000 0.227385 0.500000 0.12 . .
6 Ni 2a 0.000000 0.772615 0.000000 0.12 . .
7 N 4e 0.500000 0.242386 0.339617 0.02 . .
8 N 4e 0.500000 0.242386 0.660383 0.02 . .
9 N 4e 0.000000 0.757614 0.160383 0.02 . .
10 N 4e 0.000000 0.757614 0.839617 0.02 . .
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 0.91 .
1 Mn 4e 3 Mn 4e 5.83 .
1 Mn 4e 4 Mn 4e 5.98 .
1 Mn 4e 5 Ni 2a 1.04 .
1 Mn 4e 6 Ni 2a 5.85 .
1 Mn 4e 7 N 4e 1.44 .
1 Mn 4e 8 N 4e 0.55 .
1 Mn 4e 9 N 4e 6.06 .
1 Mn 4e 10 N 4e 5.99 .
2 Mn 4e 3 Mn 4e 5.98 .
2 Mn 4e 4 Mn 4e 5.83 .
2 Mn 4e 5 Ni 2a 1.04 .
2 Mn 4e 6 Ni 2a 5.85 .
2 Mn 4e 7 N 4e 0.55 .
2 Mn 4e 8 N 4e 1.44 .
2 Mn 4e 9 N 4e 5.99 .
2 Mn 4e 10 N 4e 6.06 .
3 Mn 4e 4 Mn 4e 0.91 .
3 Mn 4e 5 Ni 2a 5.85 .
3 Mn 4e 6 Ni 2a 1.04 .
3 Mn 4e 7 N 4e 6.06 .
3 Mn 4e 8 N 4e 5.99 .
3 Mn 4e 9 N 4e 1.44 .
3 Mn 4e 10 N 4e 0.55 .
4 Mn 4e 5 Ni 2a 5.85 .
4 Mn 4e 6 Ni 2a 1.04 .
4 Mn 4e 7 N 4e 5.99 .
4 Mn 4e 8 N 4e 6.06 .
4 Mn 4e 9 N 4e 0.55 .
4 Mn 4e 10 N 4e 1.44 .
5 Ni 2a 6 Ni 2a 5.67 .
5 Ni 2a 7 N 4e 0.49 .
5 Ni 2a 8 N 4e 0.49 .
5 Ni 2a 9 N 4e 5.74 .
5 Ni 2a 10 N 4e 5.74 .
6 Ni 2a 7 N 4e 5.74 .
6 Ni 2a 8 N 4e 5.74 .
6 Ni 2a 9 N 4e 0.49 .
6 Ni 2a 10 N 4e 0.49 .
7 N 4e 8 N 4e 0.92 .
7 N 4e 9 N 4e 5.84 .
7 N 4e 10 N 4e 5.99 .
8 N 4e 9 N 4e 5.99 .
8 N 4e 10 N 4e 5.84 .
9 N 4e 10 N 4e 0.92 .
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-1246609
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