Material:

MnAlGe

ID:

MMD-3021

Explore database:

Compounds with the same formula: MnAlGe (1 entry found)
Compounds with the same elements: Mn-Al-Ge (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

tetragonal

Space group number

129

Hermann-Mauguin

P4/nmm

Hall

P 4ab 2ab -1ab

Point group

4/mmm

Structure data:

Normalized formula

MnAlGe

The number of formula units per unit cell

2

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.8913

b (Å)

3.8913

c (Å)

5.9404

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

89.953

Density (g/cm3)

5.706

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-195.2 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: MnAlGe

1 entry found

Compounds with the same elements: Mn-Al-Ge

2 entries found

Binary compounds in Mn-Al system

11 entries found

Binary compounds in Mn-Ge system

14 entries found

Binary compounds in Al-Ge system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.04 μB/cell

Averaged magnetic moment

0.67 μB/atom

Magnetic polarization, Js = μ0Ms

0.52 T (= 413.8 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 0.000000 2.03 . .
2 Mn 2a 0.000000 0.000000 0.000000 2.03 . .
3 Al 2c 0.000000 0.500000 0.705715 -0.02 . .
4 Al 2c 0.500000 0.000000 0.294285 -0.02 . .
5 Ge 2c 0.500000 0.000000 0.719406 -0.05 . .
6 Ge 2c 0.000000 0.500000 0.280594 -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 2a 2 Mn 2a 2.75 .
1 Mn 2a 3 Al 2c 2.62 .
1 Mn 2a 4 Al 2c 2.62 .
1 Mn 2a 5 Ge 2c 2.56 .
1 Mn 2a 6 Ge 2c 2.56 .
2 Mn 2a 3 Al 2c 2.62 .
2 Mn 2a 4 Al 2c 2.62 .
2 Mn 2a 5 Ge 2c 2.56 .
2 Mn 2a 6 Ge 2c 2.56 .
3 Al 2c 4 Al 2c 3.68 .
3 Al 2c 5 Ge 2c 2.75 .
3 Al 2c 6 Ge 2c 2.53 .
4 Al 2c 5 Ge 2c 2.53 .
4 Al 2c 6 Ge 2c 2.75 .
5 Ge 2c 6 Ge 2c 3.79 .
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-20757
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