Material:

Mn2CuN2

ID:

MMD-2993

Explore database:

Compounds with the same formula: Mn2CuN2 (2 entries found)
Compounds with the same elements: Mn-Cu-N (5 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

Mn2CuN2

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)

2.8524

b (Å)

12.1503

c (Å)

2.8505

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

98.793

Density (g/cm3)

6.772

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-78.2 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: Mn2CuN2

2 entries found

Compounds with the same elements: Mn-Cu-N

5 entries found

Binary compounds in Mn-Cu system

2 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Cu-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.49 μB/cell

Averaged magnetic moment

1.15 μB/atom

Magnetic polarization, Js = μ0Ms

1.36 T (= 1082.3 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 4f 0.257854 0.000000 0.663715 2.50 . .
2 Mn 4f 0.257854 0.000000 0.336285 2.50 . .
3 Mn 4f 0.742146 0.500000 0.836285 2.50 . .
4 Mn 4f 0.742146 0.500000 0.163715 2.50 . .
5 Cu 2a 0.218363 0.000000 0.000000 0.04 . .
6 Cu 2a 0.781637 0.500000 0.500000 0.04 . .
7 N 4f 0.241669 0.000000 0.161242 0.05 . .
8 N 4f 0.241669 0.000000 0.838758 0.05 . .
9 N 4f 0.758331 0.500000 0.338758 0.05 . .
10 N 4f 0.758331 0.500000 0.661242 0.05 . .
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 4f 2 Mn 4f 0.93 .
1 Mn 4f 3 Mn 4f 6.25 .
1 Mn 4f 4 Mn 4f 6.39 .
1 Mn 4f 5 Cu 2a 0.97 .
1 Mn 4f 6 Cu 2a 6.24 .
1 Mn 4f 7 N 4f 1.42 .
1 Mn 4f 8 N 4f 0.50 .
1 Mn 4f 9 N 4f 6.31 .
1 Mn 4f 10 N 4f 6.24 .
2 Mn 4f 3 Mn 4f 6.39 .
2 Mn 4f 4 Mn 4f 6.25 .
2 Mn 4f 5 Cu 2a 0.97 .
2 Mn 4f 6 Cu 2a 6.24 .
2 Mn 4f 7 N 4f 0.50 .
2 Mn 4f 8 N 4f 1.42 .
2 Mn 4f 9 N 4f 6.24 .
2 Mn 4f 10 N 4f 6.31 .
3 Mn 4f 4 Mn 4f 0.93 .
3 Mn 4f 5 Cu 2a 6.24 .
3 Mn 4f 6 Cu 2a 0.97 .
3 Mn 4f 7 N 4f 6.31 .
3 Mn 4f 8 N 4f 6.24 .
3 Mn 4f 9 N 4f 1.42 .
3 Mn 4f 10 N 4f 0.50 .
4 Mn 4f 5 Cu 2a 6.24 .
4 Mn 4f 6 Cu 2a 0.97 .
4 Mn 4f 7 N 4f 6.24 .
4 Mn 4f 8 N 4f 6.31 .
4 Mn 4f 9 N 4f 0.50 .
4 Mn 4f 10 N 4f 1.42 .
5 Cu 2a 6 Cu 2a 6.36 .
5 Cu 2a 7 N 4f 0.46 .
5 Cu 2a 8 N 4f 0.46 .
5 Cu 2a 9 N 4f 6.29 .
5 Cu 2a 10 N 4f 6.29 .
6 Cu 2a 7 N 4f 6.29 .
6 Cu 2a 8 N 4f 6.29 .
6 Cu 2a 9 N 4f 0.46 .
6 Cu 2a 10 N 4f 0.46 .
7 N 4f 8 N 4f 0.92 .
7 N 4f 9 N 4f 6.25 .
7 N 4f 10 N 4f 6.39 .
8 N 4f 9 N 4f 6.39 .
8 N 4f 10 N 4f 6.25 .
9 N 4f 10 N 4f 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) = (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-1247503
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