Material:

Mn2CuN2

ID:

MMD-2991

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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Mn2CuN2

The number of formula units per unit cell

3

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.2213

b (Å)

3.2213

c (Å)

18.2630

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

164.121

Density (g/cm3)

6.114

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-61.8 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

8.49 μB/cell

Averaged magnetic moment

0.57 μB/atom

Magnetic polarization, Js = μ0Ms

0.60 T (= 477.5 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 6c 0.666667 0.333333 0.046797 1.24 . .
2 Mn 6c 0.000000 0.000000 0.286536 1.24 . .
3 Mn 6c 0.333333 0.666667 0.380130 1.23 . .
4 Mn 6c 0.666667 0.333333 0.619870 1.23 . .
5 Mn 6c 0.000000 0.000000 0.713464 1.24 . .
6 Mn 6c 0.333333 0.666667 0.953203 1.24 . .
7 Cu 3b 0.333333 0.666667 0.166667 0.03 . .
8 Cu 3b 0.000000 0.000000 0.500000 0.03 . .
9 Cu 3b 0.666667 0.333333 0.833333 0.03 . .
10 N 6c 0.333333 0.666667 0.270754 -0.06 . .
11 N 6c 0.333333 0.666667 0.062579 -0.06 . .
12 N 6c 0.000000 0.000000 0.604087 -0.06 . .
13 N 6c 0.000000 0.000000 0.395913 -0.06 . .
14 N 6c 0.666667 0.333333 0.937421 -0.06 . .
15 N 6c 0.666667 0.333333 0.729246 -0.06 . .
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 6c 2 Mn 6c 4.76 .
1 Mn 6c 3 Mn 6c 6.37 .
1 Mn 6c 4 Mn 6c 7.80 .
1 Mn 6c 5 Mn 6c 6.37 .
1 Mn 6c 6 Mn 6c 2.53 .
1 Mn 6c 7 Cu 3b 2.87 .
1 Mn 6c 8 Cu 3b 8.48 .
1 Mn 6c 9 Cu 3b 3.90 .
1 Mn 6c 10 N 6c 4.49 .
1 Mn 6c 11 N 6c 1.88 .
1 Mn 6c 12 N 6c 8.30 .
1 Mn 6c 13 N 6c 6.64 .
1 Mn 6c 14 N 6c 2.00 .
1 Mn 6c 15 N 6c 5.80 .
2 Mn 6c 3 Mn 6c 2.53 .
2 Mn 6c 4 Mn 6c 6.37 .
2 Mn 6c 5 Mn 6c 7.80 .
2 Mn 6c 6 Mn 6c 6.37 .
2 Mn 6c 7 Cu 3b 2.87 .
2 Mn 6c 8 Cu 3b 3.90 .
2 Mn 6c 9 Cu 3b 8.48 .
2 Mn 6c 10 N 6c 1.88 .
2 Mn 6c 11 N 6c 4.49 .
2 Mn 6c 12 N 6c 5.80 .
2 Mn 6c 13 N 6c 2.00 .
2 Mn 6c 14 N 6c 6.64 .
2 Mn 6c 15 N 6c 8.30 .
3 Mn 6c 4 Mn 6c 4.76 .
3 Mn 6c 5 Mn 6c 6.37 .
3 Mn 6c 6 Mn 6c 7.80 .
3 Mn 6c 7 Cu 3b 3.90 .
3 Mn 6c 8 Cu 3b 2.87 .
3 Mn 6c 9 Cu 3b 8.48 .
3 Mn 6c 10 N 6c 2.00 .
3 Mn 6c 11 N 6c 5.80 .
3 Mn 6c 12 N 6c 4.49 .
3 Mn 6c 13 N 6c 1.88 .
3 Mn 6c 14 N 6c 8.30 .
3 Mn 6c 15 N 6c 6.64 .
4 Mn 6c 5 Mn 6c 2.53 .
4 Mn 6c 6 Mn 6c 6.37 .
4 Mn 6c 7 Cu 3b 8.48 .
4 Mn 6c 8 Cu 3b 2.87 .
4 Mn 6c 9 Cu 3b 3.90 .
4 Mn 6c 10 N 6c 6.64 .
4 Mn 6c 11 N 6c 8.30 .
4 Mn 6c 12 N 6c 1.88 .
4 Mn 6c 13 N 6c 4.49 .
4 Mn 6c 14 N 6c 5.80 .
4 Mn 6c 15 N 6c 2.00 .
5 Mn 6c 6 Mn 6c 4.76 .
5 Mn 6c 7 Cu 3b 8.48 .
5 Mn 6c 8 Cu 3b 3.90 .
5 Mn 6c 9 Cu 3b 2.87 .
5 Mn 6c 10 N 6c 8.30 .
5 Mn 6c 11 N 6c 6.64 .
5 Mn 6c 12 N 6c 2.00 .
5 Mn 6c 13 N 6c 5.80 .
5 Mn 6c 14 N 6c 4.49 .
5 Mn 6c 15 N 6c 1.88 .
6 Mn 6c 7 Cu 3b 3.90 .
6 Mn 6c 8 Cu 3b 8.48 .
6 Mn 6c 9 Cu 3b 2.87 .
6 Mn 6c 10 N 6c 5.80 .
6 Mn 6c 11 N 6c 2.00 .
6 Mn 6c 12 N 6c 6.64 .
6 Mn 6c 13 N 6c 8.30 .
6 Mn 6c 14 N 6c 1.88 .
6 Mn 6c 15 N 6c 4.49 .
7 Cu 3b 8 Cu 3b 6.37 .
7 Cu 3b 9 Cu 3b 6.37 .
7 Cu 3b 10 N 6c 1.90 .
7 Cu 3b 11 N 6c 1.90 .
7 Cu 3b 12 N 6c 8.20 .
7 Cu 3b 13 N 6c 4.58 .
7 Cu 3b 14 N 6c 4.58 .
7 Cu 3b 15 N 6c 8.20 .
8 Cu 3b 9 Cu 3b 6.37 .
8 Cu 3b 10 N 6c 4.58 .
8 Cu 3b 11 N 6c 8.20 .
8 Cu 3b 12 N 6c 1.90 .
8 Cu 3b 13 N 6c 1.90 .
8 Cu 3b 14 N 6c 8.20 .
8 Cu 3b 15 N 6c 4.58 .
9 Cu 3b 10 N 6c 8.20 .
9 Cu 3b 11 N 6c 4.58 .
9 Cu 3b 12 N 6c 4.58 .
9 Cu 3b 13 N 6c 8.20 .
9 Cu 3b 14 N 6c 1.90 .
9 Cu 3b 15 N 6c 1.90 .
10 N 6c 11 N 6c 3.80 .
10 N 6c 12 N 6c 6.37 .
10 N 6c 13 N 6c 2.95 .
10 N 6c 14 N 6c 6.37 .
10 N 6c 15 N 6c 8.58 .
11 N 6c 12 N 6c 8.58 .
11 N 6c 13 N 6c 6.37 .
11 N 6c 14 N 6c 2.95 .
11 N 6c 15 N 6c 6.37 .
12 N 6c 13 N 6c 3.80 .
12 N 6c 14 N 6c 6.37 .
12 N 6c 15 N 6c 2.95 .
13 N 6c 14 N 6c 8.58 .
13 N 6c 15 N 6c 6.37 .
14 N 6c 15 N 6c 3.80 .
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-1247448
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