Material:

Fe4Ni2B

ID:

MMD-155

Explore database:

Compounds with the same formula: Fe4Ni2B (1 entry found)
Compounds with the same elements: Fe-Ni-B (15 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

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe4Ni2B

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

7

Structure search

AGA search

Lattice parameters:

a (Å)

3.6110

b (Å)

3.6110

c (Å)

11.1280

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

145.102

Density (g/cm3)

8.047

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

158.4 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: Fe4Ni2B

1 entry found

Compounds with the same elements: Fe-Ni-B

15 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-B system

14 entries found

Binary compounds in Ni-B system

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

15.06 μB/cell

Averaged magnetic moment

1.08 μB/atom

Magnetic polarization, Js = μ0Ms

1.21 T (= 962.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.45 MJ/m3 (= 1.32 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.16

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 1a 0.000000 0.000000 0.000000 1.55 . .
2 Fe 1c 0.500000 0.500000 0.000000 0.79 . .
3 Fe 2e 0.000000 0.500000 0.500000 2.38 . .
4 Fe 2e 0.000000 0.500000 0.147360 1.32 . .
5 Fe 4i 0.500000 0.000000 0.500000 2.38 . .
6 Fe 4i 0.000000 0.500000 0.852640 1.32 . .
7 Fe 4i 0.500000 0.000000 0.852640 1.32 . .
8 Fe 4i 0.500000 0.000000 0.147360 1.32 . .
9 Ni 2g 0.000000 0.000000 0.636770 0.49 . .
10 Ni 2g 0.500000 0.500000 0.665940 0.65 . .
11 Ni 2h 0.000000 0.000000 0.363230 0.49 . .
12 Ni 2h 0.500000 0.500000 0.334060 0.65 . .
13 B 2g 0.000000 0.000000 0.802460 -0.09 . .
14 B 2g 0.000000 0.000000 0.197540 -0.09 . .
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 Fe 1a 2 Fe 1c 2.55 .
1 Fe 1a 3 Fe 2e 5.85 .
1 Fe 1a 4 Fe 2e 2.44 .
1 Fe 1a 5 Fe 4i 5.85 .
1 Fe 1a 6 Fe 4i 2.44 .
1 Fe 1a 7 Fe 4i 2.44 .
1 Fe 1a 8 Fe 4i 2.44 .
1 Fe 1a 9 Ni 2g 4.04 .
1 Fe 1a 10 Ni 2g 4.51 .
1 Fe 1a 11 Ni 2h 4.04 .
1 Fe 1a 12 Ni 2h 4.51 .
1 Fe 1a 13 B 2g 2.20 .
1 Fe 1a 14 B 2g 2.20 .
2 Fe 1c 3 Fe 2e 5.85 .
2 Fe 1c 4 Fe 2e 2.44 .
2 Fe 1c 5 Fe 4i 5.85 .
2 Fe 1c 6 Fe 4i 2.44 .
2 Fe 1c 7 Fe 4i 2.44 .
2 Fe 1c 8 Fe 4i 2.44 .
2 Fe 1c 9 Ni 2g 4.78 .
2 Fe 1c 10 Ni 2g 3.72 .
2 Fe 1c 11 Ni 2h 4.78 .
2 Fe 1c 12 Ni 2h 3.72 .
2 Fe 1c 13 B 2g 3.37 .
2 Fe 1c 14 B 2g 3.37 .
3 Fe 2e 4 Fe 2e 3.92 .
3 Fe 2e 5 Fe 4i 2.55 .
3 Fe 2e 6 Fe 4i 3.92 .
3 Fe 2e 7 Fe 4i 4.68 .
3 Fe 2e 8 Fe 4i 4.68 .
3 Fe 2e 9 Ni 2g 2.36 .
3 Fe 2e 10 Ni 2g 2.58 .
3 Fe 2e 11 Ni 2h 2.36 .
3 Fe 2e 12 Ni 2h 2.58 .
3 Fe 2e 13 B 2g 3.82 .
3 Fe 2e 14 B 2g 3.82 .
4 Fe 2e 5 Fe 4i 4.68 .
4 Fe 2e 6 Fe 4i 3.28 .
4 Fe 2e 7 Fe 4i 4.16 .
4 Fe 2e 8 Fe 4i 2.55 .
4 Fe 2e 9 Ni 2g 5.74 .
4 Fe 2e 10 Ni 2g 5.65 .
4 Fe 2e 11 Ni 2h 3.01 .
4 Fe 2e 12 Ni 2h 2.75 .
4 Fe 2e 13 B 2g 4.24 .
4 Fe 2e 14 B 2g 1.89 .
5 Fe 4i 6 Fe 4i 4.68 .
5 Fe 4i 7 Fe 4i 3.92 .
5 Fe 4i 8 Fe 4i 3.92 .
5 Fe 4i 9 Ni 2g 2.36 .
5 Fe 4i 10 Ni 2g 2.58 .
5 Fe 4i 11 Ni 2h 2.36 .
5 Fe 4i 12 Ni 2h 2.58 .
5 Fe 4i 13 B 2g 3.82 .
5 Fe 4i 14 B 2g 3.82 .
6 Fe 4i 7 Fe 4i 2.55 .
6 Fe 4i 8 Fe 4i 4.16 .
6 Fe 4i 9 Ni 2g 3.01 .
6 Fe 4i 10 Ni 2g 2.75 .
6 Fe 4i 11 Ni 2h 5.74 .
6 Fe 4i 12 Ni 2h 5.65 .
6 Fe 4i 13 B 2g 1.89 .
6 Fe 4i 14 B 2g 4.24 .
7 Fe 4i 8 Fe 4i 3.28 .
7 Fe 4i 9 Ni 2g 3.01 .
7 Fe 4i 10 Ni 2g 2.75 .
7 Fe 4i 11 Ni 2h 5.74 .
7 Fe 4i 12 Ni 2h 5.65 .
7 Fe 4i 13 B 2g 1.89 .
7 Fe 4i 14 B 2g 4.24 .
8 Fe 4i 9 Ni 2g 5.74 .
8 Fe 4i 10 Ni 2g 5.65 .
8 Fe 4i 11 Ni 2h 3.01 .
8 Fe 4i 12 Ni 2h 2.75 .
8 Fe 4i 13 B 2g 4.24 .
8 Fe 4i 14 B 2g 1.89 .
9 Ni 2g 10 Ni 2g 2.57 .
9 Ni 2g 11 Ni 2h 3.04 .
9 Ni 2g 12 Ni 2h 4.23 .
9 Ni 2g 13 B 2g 1.84 .
9 Ni 2g 14 B 2g 4.89 .
10 Ni 2g 11 Ni 2h 4.23 .
10 Ni 2g 12 Ni 2h 3.69 .
10 Ni 2g 13 B 2g 2.97 .
10 Ni 2g 14 B 2g 5.80 .
11 Ni 2h 12 Ni 2h 2.57 .
11 Ni 2h 13 B 2g 4.89 .
11 Ni 2h 14 B 2g 1.84 .
12 Ni 2h 13 B 2g 5.80 .
12 Ni 2h 14 B 2g 2.97 .
13 B 2g 14 B 2g 4.40 .
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) = (18, 18, 6) 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

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