Material:

YMnAl

ID:

MMD-2860

Explore database:

Compounds with the same formula: YMnAl (1 entry found)
Compounds with the same elements: Y-Mn-Al (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

orthorhombic

Space group number

74

Hermann-Mauguin

Imma

Hall

-I 2b 2

Point group

mmm

Structure data:

Normalized formula

YMnAl

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.4988

b (Å)

5.5414

c (Å)

7.6433

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

232.900

Density (g/cm3)

4.872

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-235.2 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: YMnAl

1 entry found

Compounds with the same elements: Y-Mn-Al

2 entries found

Binary compounds in Y-Mn system

3 entries found

Binary compounds in Y-Al system

No entries found

Binary compounds in Mn-Al system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.78 μB/cell

Averaged magnetic moment

0.90 μB/atom

Magnetic polarization, Js = μ0Ms

0.54 T (= 429.7 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 Y 4e 0.500000 0.750000 0.378999 -0.17 . .
2 Y 4e 0.000000 0.750000 0.121001 -0.17 . .
3 Y 4e 0.000000 0.250000 0.878999 -0.17 . .
4 Y 4e 0.500000 0.250000 0.621001 -0.17 . .
5 Mn 4c 0.250000 0.750000 0.750000 2.97 . .
6 Mn 4c 0.250000 0.250000 0.250000 2.97 . .
7 Mn 4c 0.750000 0.250000 0.250000 2.97 . .
8 Mn 4c 0.750000 0.750000 0.750000 2.97 . .
9 Al 4b 0.500000 0.000000 0.000000 -0.07 . .
10 Al 4b 0.000000 0.000000 0.500000 -0.07 . .
11 Al 4b 0.000000 0.500000 0.500000 -0.07 . .
12 Al 4b 0.500000 0.500000 0.000000 -0.07 . .
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 Y 4e 2 Y 4e 3.38 .
1 Y 4e 3 Y 4e 5.46 .
1 Y 4e 4 Y 4e 3.33 .
1 Y 4e 5 Mn 4c 3.15 .
1 Y 4e 6 Mn 4c 3.25 .
1 Y 4e 7 Mn 4c 3.25 .
1 Y 4e 8 Mn 4c 3.15 .
1 Y 4e 9 Al 4b 3.21 .
1 Y 4e 10 Al 4b 3.21 .
1 Y 4e 11 Al 4b 3.21 .
1 Y 4e 12 Al 4b 3.21 .
2 Y 4e 3 Y 4e 3.33 .
2 Y 4e 4 Y 4e 5.46 .
2 Y 4e 5 Mn 4c 3.15 .
2 Y 4e 6 Mn 4c 3.25 .
2 Y 4e 7 Mn 4c 3.25 .
2 Y 4e 8 Mn 4c 3.15 .
2 Y 4e 9 Al 4b 3.21 .
2 Y 4e 10 Al 4b 3.21 .
2 Y 4e 11 Al 4b 3.21 .
2 Y 4e 12 Al 4b 3.21 .
3 Y 4e 4 Y 4e 3.38 .
3 Y 4e 5 Mn 4c 3.25 .
3 Y 4e 6 Mn 4c 3.15 .
3 Y 4e 7 Mn 4c 3.15 .
3 Y 4e 8 Mn 4c 3.25 .
3 Y 4e 9 Al 4b 3.21 .
3 Y 4e 10 Al 4b 3.21 .
3 Y 4e 11 Al 4b 3.21 .
3 Y 4e 12 Al 4b 3.21 .
4 Y 4e 5 Mn 4c 3.25 .
4 Y 4e 6 Mn 4c 3.15 .
4 Y 4e 7 Mn 4c 3.15 .
4 Y 4e 8 Mn 4c 3.25 .
4 Y 4e 9 Al 4b 3.21 .
4 Y 4e 10 Al 4b 3.21 .
4 Y 4e 11 Al 4b 3.21 .
4 Y 4e 12 Al 4b 3.21 .
5 Mn 4c 6 Mn 4c 4.72 .
5 Mn 4c 7 Mn 4c 5.46 .
5 Mn 4c 8 Mn 4c 2.75 .
5 Mn 4c 9 Al 4b 2.73 .
5 Mn 4c 10 Al 4b 2.73 .
5 Mn 4c 11 Al 4b 2.73 .
5 Mn 4c 12 Al 4b 2.73 .
6 Mn 4c 7 Mn 4c 2.75 .
6 Mn 4c 8 Mn 4c 5.46 .
6 Mn 4c 9 Al 4b 2.73 .
6 Mn 4c 10 Al 4b 2.73 .
6 Mn 4c 11 Al 4b 2.73 .
6 Mn 4c 12 Al 4b 2.73 .
7 Mn 4c 8 Mn 4c 4.72 .
7 Mn 4c 9 Al 4b 2.73 .
7 Mn 4c 10 Al 4b 2.73 .
7 Mn 4c 11 Al 4b 2.73 .
7 Mn 4c 12 Al 4b 2.73 .
8 Mn 4c 9 Al 4b 2.73 .
8 Mn 4c 10 Al 4b 2.73 .
8 Mn 4c 11 Al 4b 2.73 .
8 Mn 4c 12 Al 4b 2.73 .
9 Al 4b 10 Al 4b 4.71 .
9 Al 4b 11 Al 4b 5.46 .
9 Al 4b 12 Al 4b 2.77 .
10 Al 4b 11 Al 4b 2.77 .
10 Al 4b 12 Al 4b 5.46 .
11 Al 4b 12 Al 4b 4.71 .
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-1215934
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