Material:

Al(FeB)2

ID:

MMD-2376

Explore database:

Compounds with the same formula: Al(FeB)2 (1 entry found)
Compounds with the same elements: Al-Fe-B (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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

Al(FeB)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.9152

b (Å)

11.0117

c (Å)

2.8631

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

91.911

Density (g/cm3)

5.792

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-403.1 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: Al(FeB)2

1 entry found

Compounds with the same elements: Al-Fe-B

2 entries found

Binary compounds in Al-Fe system

10 entries found

Binary compounds in Al-B system

No entries found

Binary compounds in Fe-B system

14 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.29 μB/cell

Averaged magnetic moment

0.53 μB/atom

Magnetic polarization, Js = μ0Ms

0.67 T (= 533.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.12 MJ/m3 (= -0.65 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.00 MJ/m3 (= -0.58 meV/cell)

Magnetic anisotropy constant, Kb-a

0.12 MJ/m3 (= 0.07 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.77

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Al 2a 0.000000 0.000000 0.000000 -0.02 . .
2 Al 2a 0.500000 0.500000 0.000000 -0.02 . .
3 Fe 4j 0.000000 0.353639 0.500000 1.32 . .
4 Fe 4j 0.500000 0.146361 0.500000 1.32 . .
5 Fe 4j 0.500000 0.853639 0.500000 1.32 . .
6 Fe 4j 0.000000 0.646361 0.500000 1.32 . .
7 B 4i 0.000000 0.206396 0.000000 -0.01 . .
8 B 4i 0.500000 0.293604 0.000000 -0.01 . .
9 B 4i 0.500000 0.706396 0.000000 -0.01 . .
10 B 4i 0.000000 0.793604 0.000000 -0.01 . .
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 2a 2 Al 2a 5.70 .
1 Al 2a 3 Fe 4j 4.15 .
1 Al 2a 4 Fe 4j 2.60 .
1 Al 2a 5 Fe 4j 2.60 .
1 Al 2a 6 Fe 4j 4.15 .
1 Al 2a 7 B 4i 2.27 .
1 Al 2a 8 B 4i 3.55 .
1 Al 2a 9 B 4i 3.55 .
1 Al 2a 10 B 4i 2.27 .
2 Al 2a 3 Fe 4j 2.60 .
2 Al 2a 4 Fe 4j 4.15 .
2 Al 2a 5 Fe 4j 4.15 .
2 Al 2a 6 Fe 4j 2.60 .
2 Al 2a 7 B 4i 3.55 .
2 Al 2a 8 B 4i 2.27 .
2 Al 2a 9 B 4i 2.27 .
2 Al 2a 10 B 4i 3.55 .
3 Fe 4j 4 Fe 4j 2.71 .
3 Fe 4j 5 Fe 4j 5.70 .
3 Fe 4j 6 Fe 4j 3.22 .
3 Fe 4j 7 B 4i 2.16 .
3 Fe 4j 8 B 4i 2.15 .
3 Fe 4j 9 B 4i 4.39 .
3 Fe 4j 10 B 4i 5.05 .
4 Fe 4j 5 Fe 4j 3.22 .
4 Fe 4j 6 Fe 4j 5.70 .
4 Fe 4j 7 B 4i 2.15 .
4 Fe 4j 8 B 4i 2.16 .
4 Fe 4j 9 B 4i 5.05 .
4 Fe 4j 10 B 4i 4.39 .
5 Fe 4j 6 Fe 4j 2.71 .
5 Fe 4j 7 B 4i 4.39 .
5 Fe 4j 8 B 4i 5.05 .
5 Fe 4j 9 B 4i 2.16 .
5 Fe 4j 10 B 4i 2.15 .
6 Fe 4j 7 B 4i 5.05 .
6 Fe 4j 8 B 4i 4.39 .
6 Fe 4j 9 B 4i 2.15 .
6 Fe 4j 10 B 4i 2.16 .
7 B 4i 8 B 4i 1.75 .
7 B 4i 9 B 4i 5.70 .
7 B 4i 10 B 4i 4.55 .
8 B 4i 9 B 4i 4.55 .
8 B 4i 10 B 4i 5.70 .
9 B 4i 10 B 4i 1.75 .
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) = (22, 6, 22) 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-3805
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