Material:

YAlFe

ID:

MMD-2185

Explore database:

Compounds with the same formula: YAlFe (1 entry found)
Compounds with the same elements: Y-Al-Fe (7 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

YAlFe

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)

5.3454

b (Å)

5.5053

c (Å)

7.4447

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

219.086

Density (g/cm3)

5.207

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-305.2 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: YAlFe

1 entry found

Compounds with the same elements: Y-Al-Fe

7 entries found

Binary compounds in Y-Al system

No entries found

Binary compounds in Y-Fe system

10 entries found

Binary compounds in Al-Fe system

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

6.54 μB/cell

Averaged magnetic moment

0.55 μB/atom

Magnetic polarization, Js = μ0Ms

0.35 T (= 278.5 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 0.385312 -0.14 . .
2 Y 4e 0.000000 0.750000 0.114688 -0.14 . .
3 Y 4e 0.000000 0.250000 0.885312 -0.14 . .
4 Y 4e 0.500000 0.250000 0.614688 -0.14 . .
5 Al 4b 0.000000 0.000000 0.500000 -0.04 . .
6 Al 4b 0.000000 0.500000 0.500000 -0.04 . .
7 Al 4b 0.500000 0.500000 0.000000 -0.04 . .
8 Al 4b 0.500000 0.000000 0.000000 -0.04 . .
9 Fe 4c 0.750000 0.750000 0.750000 2.00 . .
10 Fe 4c 0.250000 0.750000 0.750000 2.00 . .
11 Fe 4c 0.250000 0.250000 0.250000 2.00 . .
12 Fe 4c 0.750000 0.250000 0.250000 2.00 . .
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 Y 4e 2 Y 4e 3.35 .
1 Y 4e 3 Y 4e 5.35 .
1 Y 4e 4 Y 4e 3.24 .
1 Y 4e 5 Al 4b 3.13 .
1 Y 4e 6 Al 4b 3.13 .
1 Y 4e 7 Al 4b 3.18 .
1 Y 4e 8 Al 4b 3.18 .
1 Y 4e 9 Fe 4c 3.03 .
1 Y 4e 10 Fe 4c 3.03 .
1 Y 4e 11 Fe 4c 3.22 .
1 Y 4e 12 Fe 4c 3.22 .
2 Y 4e 3 Y 4e 3.24 .
2 Y 4e 4 Y 4e 5.35 .
2 Y 4e 5 Al 4b 3.18 .
2 Y 4e 6 Al 4b 3.18 .
2 Y 4e 7 Al 4b 3.13 .
2 Y 4e 8 Al 4b 3.13 .
2 Y 4e 9 Fe 4c 3.03 .
2 Y 4e 10 Fe 4c 3.03 .
2 Y 4e 11 Fe 4c 3.22 .
2 Y 4e 12 Fe 4c 3.22 .
3 Y 4e 4 Y 4e 3.35 .
3 Y 4e 5 Al 4b 3.18 .
3 Y 4e 6 Al 4b 3.18 .
3 Y 4e 7 Al 4b 3.13 .
3 Y 4e 8 Al 4b 3.13 .
3 Y 4e 9 Fe 4c 3.22 .
3 Y 4e 10 Fe 4c 3.22 .
3 Y 4e 11 Fe 4c 3.03 .
3 Y 4e 12 Fe 4c 3.03 .
4 Y 4e 5 Al 4b 3.13 .
4 Y 4e 6 Al 4b 3.13 .
4 Y 4e 7 Al 4b 3.18 .
4 Y 4e 8 Al 4b 3.18 .
4 Y 4e 9 Fe 4c 3.22 .
4 Y 4e 10 Fe 4c 3.22 .
4 Y 4e 11 Fe 4c 3.03 .
4 Y 4e 12 Fe 4c 3.03 .
5 Al 4b 6 Al 4b 2.75 .
5 Al 4b 7 Al 4b 5.35 .
5 Al 4b 8 Al 4b 4.58 .
5 Al 4b 9 Fe 4c 2.67 .
5 Al 4b 10 Fe 4c 2.67 .
5 Al 4b 11 Fe 4c 2.67 .
5 Al 4b 12 Fe 4c 2.67 .
6 Al 4b 7 Al 4b 4.58 .
6 Al 4b 8 Al 4b 5.35 .
6 Al 4b 9 Fe 4c 2.67 .
6 Al 4b 10 Fe 4c 2.67 .
6 Al 4b 11 Fe 4c 2.67 .
6 Al 4b 12 Fe 4c 2.67 .
7 Al 4b 8 Al 4b 2.75 .
7 Al 4b 9 Fe 4c 2.67 .
7 Al 4b 10 Fe 4c 2.67 .
7 Al 4b 11 Fe 4c 2.67 .
7 Al 4b 12 Fe 4c 2.67 .
8 Al 4b 9 Fe 4c 2.67 .
8 Al 4b 10 Fe 4c 2.67 .
8 Al 4b 11 Fe 4c 2.67 .
8 Al 4b 12 Fe 4c 2.67 .
9 Fe 4c 10 Fe 4c 2.67 .
9 Fe 4c 11 Fe 4c 5.35 .
9 Fe 4c 12 Fe 4c 4.63 .
10 Fe 4c 11 Fe 4c 4.63 .
10 Fe 4c 12 Fe 4c 5.35 .
11 Fe 4c 12 Fe 4c 2.67 .
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-1215937
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