Material:

Fe2Ni2B

ID:

MMD-157

Explore database:

Compounds with the same formula: Fe2Ni2B (2 entries 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

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe2Ni2B

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

AGA search

Lattice parameters:

a (Å)

3.8370

b (Å)

3.8370

c (Å)

6.9470

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

102.278

Density (g/cm3)

7.789

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

78.0 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: Fe2Ni2B

2 entries 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

10.26 μB/cell

Averaged magnetic moment

1.03 μB/atom

Magnetic polarization, Js = μ0Ms

1.17 T (= 931.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.93 MJ/m3 (= 1.23 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.34

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4c 0.000000 0.500000 0.000000 1.99 . .
2 Fe 4c 0.500000 0.000000 0.000000 1.99 . .
3 Fe 4c 0.500000 0.000000 0.500000 1.99 . .
4 Fe 4c 0.000000 0.500000 0.500000 1.99 . .
5 Ni 4e 0.000000 0.000000 0.726080 0.54 . .
6 Ni 4e 0.000000 0.000000 0.273920 0.54 . .
7 Ni 4e 0.500000 0.500000 0.226080 0.54 . .
8 Ni 4e 0.500000 0.500000 0.773920 0.54 . .
9 B 2a 0.000000 0.000000 0.000000 -0.11 . .
10 B 2a 0.500000 0.500000 0.500000 -0.11 . .
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 4c 2 Fe 4c 2.71 .
1 Fe 4c 3 Fe 4c 4.41 .
1 Fe 4c 4 Fe 4c 3.47 .
1 Fe 4c 5 Ni 4e 2.70 .
1 Fe 4c 6 Ni 4e 2.70 .
1 Fe 4c 7 Ni 4e 2.48 .
1 Fe 4c 8 Ni 4e 2.48 .
1 Fe 4c 9 B 2a 1.92 .
1 Fe 4c 10 B 2a 3.97 .
2 Fe 4c 3 Fe 4c 3.47 .
2 Fe 4c 4 Fe 4c 4.41 .
2 Fe 4c 5 Ni 4e 2.70 .
2 Fe 4c 6 Ni 4e 2.70 .
2 Fe 4c 7 Ni 4e 2.48 .
2 Fe 4c 8 Ni 4e 2.48 .
2 Fe 4c 9 B 2a 1.92 .
2 Fe 4c 10 B 2a 3.97 .
3 Fe 4c 4 Fe 4c 2.71 .
3 Fe 4c 5 Ni 4e 2.48 .
3 Fe 4c 6 Ni 4e 2.48 .
3 Fe 4c 7 Ni 4e 2.70 .
3 Fe 4c 8 Ni 4e 2.70 .
3 Fe 4c 9 B 2a 3.97 .
3 Fe 4c 10 B 2a 1.92 .
4 Fe 4c 5 Ni 4e 2.48 .
4 Fe 4c 6 Ni 4e 2.48 .
4 Fe 4c 7 Ni 4e 2.70 .
4 Fe 4c 8 Ni 4e 2.70 .
4 Fe 4c 9 B 2a 3.97 .
4 Fe 4c 10 B 2a 1.92 .
5 Ni 4e 6 Ni 4e 3.14 .
5 Ni 4e 7 Ni 4e 4.41 .
5 Ni 4e 8 Ni 4e 2.73 .
5 Ni 4e 9 B 2a 1.90 .
5 Ni 4e 10 B 2a 3.13 .
6 Ni 4e 7 Ni 4e 2.73 .
6 Ni 4e 8 Ni 4e 4.41 .
6 Ni 4e 9 B 2a 1.90 .
6 Ni 4e 10 B 2a 3.13 .
7 Ni 4e 8 Ni 4e 3.14 .
7 Ni 4e 9 B 2a 3.13 .
7 Ni 4e 10 B 2a 1.90 .
8 Ni 4e 9 B 2a 3.13 .
8 Ni 4e 10 B 2a 1.90 .
9 B 2a 10 B 2a 4.41 .
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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