Material:

MnAl2Cr3

ID:

MMD-2889

Explore database:

Compounds with the same formula: MnAl2Cr3 (1 entry found)
Compounds with the same elements: Mn-Al-Cr (3 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

99

Hermann-Mauguin

P4mm

Hall

P 4 -2

Point group

4mm

Structure data:

Normalized formula

MnAl2Cr3

The number of formula units per unit cell

1

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

2.9168

b (Å)

2.9168

c (Å)

8.7144

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

74.142

Density (g/cm3)

5.933

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-166.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: MnAl2Cr3

1 entry found

Compounds with the same elements: Mn-Al-Cr

3 entries found

Binary compounds in Mn-Al system

11 entries found

Binary compounds in Mn-Cr system

1 entry found

Binary compounds in Al-Cr system

4 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 1b 0.500000 0.500000 0.178641 -0.01 . .
2 Al 1a 0.000000 0.000000 0.002171 0.00 . .
3 Al 1b 0.500000 0.500000 0.499336 -0.00 . .
4 Cr 1a 0.000000 0.000000 0.685412 0.03 . .
5 Cr 1a 0.000000 0.000000 0.318187 0.01 . .
6 Cr 1b 0.500000 0.500000 0.816253 -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 1b 2 Al 1a 2.57 .
1 Mn 1b 3 Al 1b 2.79 .
1 Mn 1b 4 Cr 1a 4.77 .
1 Mn 1b 5 Cr 1a 2.39 .
1 Mn 1b 6 Cr 1b 3.16 .
2 Al 1a 3 Al 1b 4.80 .
2 Al 1a 4 Cr 1a 2.76 .
2 Al 1a 5 Cr 1a 2.75 .
2 Al 1a 6 Cr 1b 2.62 .
3 Al 1b 4 Cr 1a 2.62 .
3 Al 1b 5 Cr 1a 2.60 .
3 Al 1b 6 Cr 1b 2.76 .
4 Cr 1a 5 Cr 1a 3.20 .
4 Cr 1a 6 Cr 1b 2.36 .
5 Cr 1a 6 Cr 1b 4.81 .
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-1221662
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