Material:

Fe4NiB

ID:

MMD-153

Explore database:

Compounds with the same formula: Fe4NiB (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

87

Hermann-Mauguin

I4/m

Hall

-I 4

Point group

4/m

Structure data:

Normalized formula

Fe4NiB

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

5.6480

b (Å)

5.6480

c (Å)

3.7450

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

119.465

Density (g/cm3)

8.142

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

148.6 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: Fe4NiB

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

16.74 μB/cell

Averaged magnetic moment

1.39 μB/atom

Magnetic polarization, Js = μ0Ms

1.63 T (= 1297.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.19 MJ/m3 (= 0.89 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.75

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8h 0.105690 0.672890 0.000000 1.92 . .
2 Fe 8h 0.894310 0.327110 0.000000 1.92 . .
3 Fe 8h 0.327110 0.105690 0.000000 1.92 . .
4 Fe 8h 0.672890 0.894310 0.000000 1.92 . .
5 Fe 8h 0.605690 0.172890 0.500000 1.92 . .
6 Fe 8h 0.394310 0.827110 0.500000 1.92 . .
7 Fe 8h 0.827110 0.605690 0.500000 1.92 . .
8 Fe 8h 0.172890 0.394310 0.500000 1.92 . .
9 Ni 2b 0.000000 0.000000 0.500000 0.39 . .
10 Ni 2b 0.500000 0.500000 0.000000 0.39 . .
11 B 2a 0.000000 0.000000 0.000000 -0.10 . .
12 B 2a 0.500000 0.500000 0.500000 -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 8h 2 Fe 8h 2.29 .
1 Fe 8h 3 Fe 8h 2.75 .
1 Fe 8h 4 Fe 8h 2.75 .
1 Fe 8h 5 Fe 8h 4.41 .
1 Fe 8h 6 Fe 8h 2.63 .
1 Fe 8h 7 Fe 8h 2.48 .
1 Fe 8h 8 Fe 8h 2.48 .
1 Fe 8h 9 Ni 2b 2.70 .
1 Fe 8h 10 Ni 2b 2.43 .
1 Fe 8h 11 B 2a 1.94 .
1 Fe 8h 12 B 2a 3.07 .
2 Fe 8h 3 Fe 8h 2.75 .
2 Fe 8h 4 Fe 8h 2.75 .
2 Fe 8h 5 Fe 8h 2.63 .
2 Fe 8h 6 Fe 8h 4.41 .
2 Fe 8h 7 Fe 8h 2.48 .
2 Fe 8h 8 Fe 8h 2.48 .
2 Fe 8h 9 Ni 2b 2.70 .
2 Fe 8h 10 Ni 2b 2.43 .
2 Fe 8h 11 B 2a 1.94 .
2 Fe 8h 12 B 2a 3.07 .
3 Fe 8h 4 Fe 8h 2.29 .
3 Fe 8h 5 Fe 8h 2.48 .
3 Fe 8h 6 Fe 8h 2.48 .
3 Fe 8h 7 Fe 8h 4.41 .
3 Fe 8h 8 Fe 8h 2.63 .
3 Fe 8h 9 Ni 2b 2.70 .
3 Fe 8h 10 Ni 2b 2.43 .
3 Fe 8h 11 B 2a 1.94 .
3 Fe 8h 12 B 2a 3.07 .
4 Fe 8h 5 Fe 8h 2.48 .
4 Fe 8h 6 Fe 8h 2.48 .
4 Fe 8h 7 Fe 8h 2.63 .
4 Fe 8h 8 Fe 8h 4.41 .
4 Fe 8h 9 Ni 2b 2.70 .
4 Fe 8h 10 Ni 2b 2.43 .
4 Fe 8h 11 B 2a 1.94 .
4 Fe 8h 12 B 2a 3.07 .
5 Fe 8h 6 Fe 8h 2.29 .
5 Fe 8h 7 Fe 8h 2.75 .
5 Fe 8h 8 Fe 8h 2.75 .
5 Fe 8h 9 Ni 2b 2.43 .
5 Fe 8h 10 Ni 2b 2.70 .
5 Fe 8h 11 B 2a 3.07 .
5 Fe 8h 12 B 2a 1.94 .
6 Fe 8h 7 Fe 8h 2.75 .
6 Fe 8h 8 Fe 8h 2.75 .
6 Fe 8h 9 Ni 2b 2.43 .
6 Fe 8h 10 Ni 2b 2.70 .
6 Fe 8h 11 B 2a 3.07 .
6 Fe 8h 12 B 2a 1.94 .
7 Fe 8h 8 Fe 8h 2.29 .
7 Fe 8h 9 Ni 2b 2.43 .
7 Fe 8h 10 Ni 2b 2.70 .
7 Fe 8h 11 B 2a 3.07 .
7 Fe 8h 12 B 2a 1.94 .
8 Fe 8h 9 Ni 2b 2.43 .
8 Fe 8h 10 Ni 2b 2.70 .
8 Fe 8h 11 B 2a 3.07 .
8 Fe 8h 12 B 2a 1.94 .
9 Ni 2b 10 Ni 2b 4.41 .
9 Ni 2b 11 B 2a 1.87 .
9 Ni 2b 12 B 2a 3.99 .
10 Ni 2b 11 B 2a 3.99 .
10 Ni 2b 12 B 2a 1.87 .
11 B 2a 12 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) = (12, 12, 16) 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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