Material:

Mn2Al2Cu

ID:

MMD-2911

Explore database:

Compounds with the same formula: Mn2Al2Cu (1 entry found)
Compounds with the same elements: Mn-Al-Cu (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

tetragonal

Space group number

107

Hermann-Mauguin

I4mm

Hall

I 4 -2

Point group

4mm

Structure data:

Normalized formula

Mn2Al2Cu

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

5

Structure search

MP

Lattice parameters:

a (Å)

2.7372

b (Å)

2.7372

c (Å)

17.0379

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

127.651

Density (g/cm3)

5.916

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-17.5 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: Mn2Al2Cu

1 entry found

Compounds with the same elements: Mn-Al-Cu

5 entries found

Binary compounds in Mn-Al system

11 entries found

Binary compounds in Mn-Cu system

2 entries found

Binary compounds in Al-Cu system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.84 μB/cell

Averaged magnetic moment

0.18 μB/atom

Magnetic polarization, Js = μ0Ms

0.17 T (= 135.3 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 2a 0.500000 0.500000 0.313349 -0.61 . .
2 Mn 2a 0.000000 0.000000 0.387910 1.39 . .
3 Mn 2a 0.000000 0.000000 0.813349 -0.61 . .
4 Mn 2a 0.500000 0.500000 0.887910 1.39 . .
5 Al 2a 0.500000 0.500000 0.090402 0.01 . .
6 Al 2a 0.000000 0.000000 0.217548 0.02 . .
7 Al 2a 0.000000 0.000000 0.590402 0.01 . .
8 Al 2a 0.500000 0.500000 0.717548 0.02 . .
9 Cu 2a 0.500000 0.500000 0.490791 0.03 . .
10 Cu 2a 0.000000 0.000000 0.990791 0.03 . .
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 2a 2 Mn 2a 2.32 .
1 Mn 2a 3 Mn 2a 8.74 .
1 Mn 2a 4 Mn 2a 7.25 .
1 Mn 2a 5 Al 2a 3.80 .
1 Mn 2a 6 Al 2a 2.53 .
1 Mn 2a 7 Al 2a 5.10 .
1 Mn 2a 8 Al 2a 6.89 .
1 Mn 2a 9 Cu 2a 3.02 .
1 Mn 2a 10 Cu 2a 5.83 .
2 Mn 2a 3 Mn 2a 7.25 .
2 Mn 2a 4 Mn 2a 8.74 .
2 Mn 2a 5 Al 2a 5.43 .
2 Mn 2a 6 Al 2a 2.90 .
2 Mn 2a 7 Al 2a 3.45 .
2 Mn 2a 8 Al 2a 5.94 .
2 Mn 2a 9 Cu 2a 2.61 .
2 Mn 2a 10 Cu 2a 6.77 .
3 Mn 2a 4 Mn 2a 2.32 .
3 Mn 2a 5 Al 2a 5.10 .
3 Mn 2a 6 Al 2a 6.89 .
3 Mn 2a 7 Al 2a 3.80 .
3 Mn 2a 8 Al 2a 2.53 .
3 Mn 2a 9 Cu 2a 5.83 .
3 Mn 2a 10 Cu 2a 3.02 .
4 Mn 2a 5 Al 2a 3.45 .
4 Mn 2a 6 Al 2a 5.94 .
4 Mn 2a 7 Al 2a 5.43 .
4 Mn 2a 8 Al 2a 2.90 .
4 Mn 2a 9 Cu 2a 6.77 .
4 Mn 2a 10 Cu 2a 2.61 .
5 Al 2a 6 Al 2a 2.90 .
5 Al 2a 7 Al 2a 8.74 .
5 Al 2a 8 Al 2a 6.35 .
5 Al 2a 9 Cu 2a 6.82 .
5 Al 2a 10 Cu 2a 2.57 .
6 Al 2a 7 Al 2a 6.35 .
6 Al 2a 8 Al 2a 8.74 .
6 Al 2a 9 Cu 2a 5.04 .
6 Al 2a 10 Cu 2a 3.86 .
7 Al 2a 8 Al 2a 2.90 .
7 Al 2a 9 Cu 2a 2.57 .
7 Al 2a 10 Cu 2a 6.82 .
8 Al 2a 9 Cu 2a 3.86 .
8 Al 2a 10 Cu 2a 5.04 .
9 Cu 2a 10 Cu 2a 8.74 .
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-1221904
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