Material:

Mn4Cu

ID:

MMD-944

Explore database:

Compounds with the same formula: Mn4Cu (1 entry found)
Compounds with the same elements: Mn-Cu (2 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

Mn4Cu

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)

2.4916

b (Å)

2.4916

c (Å)

31.0596

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

166.982

Density (g/cm3)

8.452

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

141.1 meV/atom

Formation energy above hull

141.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn4Cu

1 entry found

Compounds with the same elements: Mn-Cu

2 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 6c 0.666667 0.333333 0.929680 0.01 . .
2 Mn 6c 0.333333 0.666667 0.867643 -0.01 . .
3 Mn 6c 0.000000 0.000000 0.799023 -0.01 . .
4 Mn 6c 0.666667 0.333333 0.736986 0.01 . .
5 Mn 6c 0.333333 0.666667 0.263014 0.01 . .
6 Mn 6c 0.000000 0.000000 0.200977 -0.01 . .
7 Mn 6c 0.666667 0.333333 0.132357 -0.01 . .
8 Mn 6c 0.333333 0.666667 0.070320 0.01 . .
9 Mn 6c 0.000000 0.000000 0.596347 0.00 . .
10 Mn 6c 0.666667 0.333333 0.534310 -0.00 . .
11 Mn 6c 0.333333 0.666667 0.465690 -0.00 . .
12 Mn 6c 0.000000 0.000000 0.403653 0.00 . .
13 Cu 3a 0.000000 0.000000 0.000000 0.00 . .
14 Cu 3a 0.666667 0.333333 0.333333 0.00 . .
15 Cu 3a 0.333333 0.666667 0.666667 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 6c 2 Mn 6c 2.40 .
1 Mn 6c 3 Mn 6c 4.31 .
1 Mn 6c 4 Mn 6c 5.99 .
1 Mn 6c 5 Mn 6c 10.45 .
1 Mn 6c 6 Mn 6c 8.55 .
1 Mn 6c 7 Mn 6c 6.30 .
1 Mn 6c 8 Mn 6c 4.60 .
1 Mn 6c 9 Mn 6c 10.45 .
1 Mn 6c 10 Mn 6c 12.28 .
1 Mn 6c 11 Mn 6c 14.48 .
1 Mn 6c 12 Mn 6c 14.79 .
1 Mn 6c 13 Cu 3a 2.62 .
1 Mn 6c 14 Cu 3a 12.54 .
1 Mn 6c 15 Cu 3a 8.29 .
2 Mn 6c 3 Mn 6c 2.57 .
2 Mn 6c 4 Mn 6c 4.31 .
2 Mn 6c 5 Mn 6c 12.28 .
2 Mn 6c 6 Mn 6c 10.45 .
2 Mn 6c 7 Mn 6c 8.35 .
2 Mn 6c 8 Mn 6c 6.30 .
2 Mn 6c 9 Mn 6c 8.55 .
2 Mn 6c 10 Mn 6c 10.45 .
2 Mn 6c 11 Mn 6c 12.48 .
2 Mn 6c 12 Mn 6c 14.48 .
2 Mn 6c 13 Cu 3a 4.36 .
2 Mn 6c 14 Cu 3a 14.54 .
2 Mn 6c 15 Cu 3a 6.24 .
3 Mn 6c 4 Mn 6c 2.40 .
3 Mn 6c 5 Mn 6c 14.48 .
3 Mn 6c 6 Mn 6c 12.48 .
3 Mn 6c 7 Mn 6c 10.45 .
3 Mn 6c 8 Mn 6c 8.55 .
3 Mn 6c 9 Mn 6c 6.30 .
3 Mn 6c 10 Mn 6c 8.35 .
3 Mn 6c 11 Mn 6c 10.45 .
3 Mn 6c 12 Mn 6c 12.28 .
3 Mn 6c 13 Cu 3a 6.24 .
3 Mn 6c 14 Cu 3a 14.54 .
3 Mn 6c 15 Cu 3a 4.36 .
4 Mn 6c 5 Mn 6c 14.79 .
4 Mn 6c 6 Mn 6c 14.48 .
4 Mn 6c 7 Mn 6c 12.28 .
4 Mn 6c 8 Mn 6c 10.45 .
4 Mn 6c 9 Mn 6c 4.60 .
4 Mn 6c 10 Mn 6c 6.30 .
4 Mn 6c 11 Mn 6c 8.55 .
4 Mn 6c 12 Mn 6c 10.45 .
4 Mn 6c 13 Cu 3a 8.29 .
4 Mn 6c 14 Cu 3a 12.54 .
4 Mn 6c 15 Cu 3a 2.62 .
5 Mn 6c 6 Mn 6c 2.40 .
5 Mn 6c 7 Mn 6c 4.31 .
5 Mn 6c 8 Mn 6c 5.99 .
5 Mn 6c 9 Mn 6c 10.45 .
5 Mn 6c 10 Mn 6c 8.55 .
5 Mn 6c 11 Mn 6c 6.30 .
5 Mn 6c 12 Mn 6c 4.60 .
5 Mn 6c 13 Cu 3a 8.29 .
5 Mn 6c 14 Cu 3a 2.62 .
5 Mn 6c 15 Cu 3a 12.54 .
6 Mn 6c 7 Mn 6c 2.57 .
6 Mn 6c 8 Mn 6c 4.31 .
6 Mn 6c 9 Mn 6c 12.28 .
6 Mn 6c 10 Mn 6c 10.45 .
6 Mn 6c 11 Mn 6c 8.35 .
6 Mn 6c 12 Mn 6c 6.30 .
6 Mn 6c 13 Cu 3a 6.24 .
6 Mn 6c 14 Cu 3a 4.36 .
6 Mn 6c 15 Cu 3a 14.54 .
7 Mn 6c 8 Mn 6c 2.40 .
7 Mn 6c 9 Mn 6c 14.48 .
7 Mn 6c 10 Mn 6c 12.48 .
7 Mn 6c 11 Mn 6c 10.45 .
7 Mn 6c 12 Mn 6c 8.55 .
7 Mn 6c 13 Cu 3a 4.36 .
7 Mn 6c 14 Cu 3a 6.24 .
7 Mn 6c 15 Cu 3a 14.54 .
8 Mn 6c 9 Mn 6c 14.79 .
8 Mn 6c 10 Mn 6c 14.48 .
8 Mn 6c 11 Mn 6c 12.28 .
8 Mn 6c 12 Mn 6c 10.45 .
8 Mn 6c 13 Cu 3a 2.62 .
8 Mn 6c 14 Cu 3a 8.29 .
8 Mn 6c 15 Cu 3a 12.54 .
9 Mn 6c 10 Mn 6c 2.40 .
9 Mn 6c 11 Mn 6c 4.31 .
9 Mn 6c 12 Mn 6c 5.99 .
9 Mn 6c 13 Cu 3a 12.54 .
9 Mn 6c 14 Cu 3a 8.29 .
9 Mn 6c 15 Cu 3a 2.62 .
10 Mn 6c 11 Mn 6c 2.57 .
10 Mn 6c 12 Mn 6c 4.31 .
10 Mn 6c 13 Cu 3a 14.54 .
10 Mn 6c 14 Cu 3a 6.24 .
10 Mn 6c 15 Cu 3a 4.36 .
11 Mn 6c 12 Mn 6c 2.40 .
11 Mn 6c 13 Cu 3a 14.54 .
11 Mn 6c 14 Cu 3a 4.36 .
11 Mn 6c 15 Cu 3a 6.24 .
12 Mn 6c 13 Cu 3a 12.54 .
12 Mn 6c 14 Cu 3a 2.62 .
12 Mn 6c 15 Cu 3a 8.29 .
13 Cu 3a 14 Cu 3a 10.45 .
13 Cu 3a 15 Cu 3a 10.45 .
14 Cu 3a 15 Cu 3a 10.45 .
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-1221725
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