Material:

Al3Fe

ID:

MMD-1279

Explore database:

Compounds with the same formula: Al3Fe (1 entry found)
Compounds with the same elements: Al-Fe (10 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Al3Fe

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.3750

b (Å)

5.3750

c (Å)

4.3738

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

109.433

Density (g/cm3)

4.151

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-155.3 meV/atom

Formation energy above hull

96.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Al3Fe

1 entry found

Compounds with the same elements: Al-Fe

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.77 μB/cell

Averaged magnetic moment

0.10 μB/atom

Magnetic polarization, Js = μ0Ms

0.08 T (= 63.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.12 MJ/m3 (= -0.09 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

5.64

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Al 6h 0.171303 0.342607 0.250000 -0.01 . .
2 Al 6h 0.657393 0.828697 0.250000 -0.01 . .
3 Al 6h 0.171303 0.828697 0.250000 -0.01 . .
4 Al 6h 0.828697 0.657393 0.750000 -0.01 . .
5 Al 6h 0.342607 0.171303 0.750000 -0.01 . .
6 Al 6h 0.828697 0.171303 0.750000 -0.01 . .
7 Fe 2d 0.333333 0.666667 0.750000 0.42 . .
8 Fe 2d 0.666667 0.333333 0.250000 0.42 . .
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 Al 6h 2 Al 6h 2.61 .
1 Al 6h 3 Al 6h 2.61 .
1 Al 6h 4 Al 6h 3.76 .
1 Al 6h 5 Al 6h 2.71 .
1 Al 6h 6 Al 6h 2.71 .
1 Al 6h 7 Fe 2d 2.66 .
1 Al 6h 8 Fe 2d 2.69 .
2 Al 6h 3 Al 6h 2.61 .
2 Al 6h 4 Al 6h 2.71 .
2 Al 6h 5 Al 6h 3.76 .
2 Al 6h 6 Al 6h 2.71 .
2 Al 6h 7 Fe 2d 2.66 .
2 Al 6h 8 Fe 2d 2.69 .
3 Al 6h 4 Al 6h 2.71 .
3 Al 6h 5 Al 6h 2.71 .
3 Al 6h 6 Al 6h 3.76 .
3 Al 6h 7 Fe 2d 2.66 .
3 Al 6h 8 Fe 2d 2.69 .
4 Al 6h 5 Al 6h 2.61 .
4 Al 6h 6 Al 6h 2.61 .
4 Al 6h 7 Fe 2d 2.69 .
4 Al 6h 8 Fe 2d 2.66 .
5 Al 6h 6 Al 6h 2.61 .
5 Al 6h 7 Fe 2d 2.69 .
5 Al 6h 8 Fe 2d 2.66 .
6 Al 6h 7 Fe 2d 2.69 .
6 Al 6h 8 Fe 2d 2.66 .
7 Fe 2d 8 Fe 2d 3.80 .
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) = (14, 14, 14) 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-984873
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