Material:

Fe4Ni4B

ID:

MMD-154

Explore database:

Compounds with the same formula: Fe4Ni4B (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

Fe4Ni4B

The number of formula units per unit cell

1

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

3.6980

b (Å)

3.6980

c (Å)

6.8940

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

94.277

Density (g/cm3)

8.260

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

78.8 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: Fe4Ni4B

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

11.84 μB/cell

Averaged magnetic moment

1.32 μB/atom

Magnetic polarization, Js = μ0Ms

1.46 T (= 1161.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.22 MJ/m3 (= 0.71 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.85

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2f 0.000000 0.500000 0.000000 1.85 . .
2 Fe 2f 0.000000 0.500000 0.500000 2.38 . .
3 Fe 2e 0.500000 0.000000 0.000000 1.85 . .
4 Fe 2e 0.500000 0.000000 0.500000 2.38 . .
5 Ni 2g 0.000000 0.000000 0.723880 0.61 . .
6 Ni 2g 0.500000 0.500000 0.741520 0.85 . .
7 Ni 2h 0.000000 0.000000 0.276120 0.61 . .
8 Ni 2h 0.500000 0.500000 0.258480 0.85 . .
9 B 1a 0.000000 0.000000 0.000000 -0.10 . .
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 2f 2 Fe 2f 3.45 .
1 Fe 2f 3 Fe 2e 2.61 .
1 Fe 2f 4 Fe 2e 4.33 .
1 Fe 2f 5 Ni 2g 2.65 .
1 Fe 2f 6 Ni 2g 2.57 .
1 Fe 2f 7 Ni 2h 2.65 .
1 Fe 2f 8 Ni 2h 2.57 .
1 Fe 2f 9 B 1a 1.85 .
2 Fe 2f 3 Fe 2e 4.33 .
2 Fe 2f 4 Fe 2e 2.61 .
2 Fe 2f 5 Ni 2g 2.41 .
2 Fe 2f 6 Ni 2g 2.49 .
2 Fe 2f 7 Ni 2h 2.41 .
2 Fe 2f 8 Ni 2h 2.49 .
2 Fe 2f 9 B 1a 3.91 .
3 Fe 2e 4 Fe 2e 3.45 .
3 Fe 2e 5 Ni 2g 2.65 .
3 Fe 2e 6 Ni 2g 2.57 .
3 Fe 2e 7 Ni 2h 2.65 .
3 Fe 2e 8 Ni 2h 2.57 .
3 Fe 2e 9 B 1a 1.85 .
4 Fe 2e 5 Ni 2g 2.41 .
4 Fe 2e 6 Ni 2g 2.49 .
4 Fe 2e 7 Ni 2h 2.41 .
4 Fe 2e 8 Ni 2h 2.49 .
4 Fe 2e 9 B 1a 3.91 .
5 Ni 2g 6 Ni 2g 2.62 .
5 Ni 2g 7 Ni 2h 3.09 .
5 Ni 2g 8 Ni 2h 4.14 .
5 Ni 2g 9 B 1a 1.90 .
6 Ni 2g 7 Ni 2h 4.14 .
6 Ni 2g 8 Ni 2h 3.33 .
6 Ni 2g 9 B 1a 3.16 .
7 Ni 2h 8 Ni 2h 2.62 .
7 Ni 2h 9 B 1a 1.90 .
8 Ni 2h 9 B 1a 3.16 .
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) = (16, 16, 10) 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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