Material:

Fe5NiB

ID:

MMD-156

Explore database:

Compounds with the same formula: Fe5NiB (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

Fe5NiB

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)

3.6130

b (Å)

3.6130

c (Å)

10.9990

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

143.578

Density (g/cm3)

8.066

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

198.9 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: Fe5NiB

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

18.96 μB/cell

Averaged magnetic moment

1.35 μB/atom

Magnetic polarization, Js = μ0Ms

1.54 T (= 1225.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.85 MJ/m3 (= 0.77 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.68

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 1.51 . .
2 Fe 1c 0.500000 0.500000 0.000000 1.26 . .
3 Fe 2e 0.000000 0.500000 0.500000 2.09 . .
4 Fe 2e 0.500000 0.500000 0.660180 2.49 . .
5 Fe 2h 0.000000 0.500000 0.149690 1.30 . .
6 Fe 2h 0.500000 0.000000 0.500000 2.09 . .
7 Fe 4i 0.500000 0.500000 0.339820 2.49 . .
8 Fe 4i 0.000000 0.500000 0.850310 1.30 . .
9 Fe 4i 0.500000 0.000000 0.850310 1.30 . .
10 Fe 4i 0.500000 0.000000 0.149690 1.30 . .
11 Ni 2g 0.000000 0.000000 0.636030 0.45 . .
12 Ni 2g 0.000000 0.000000 0.363970 0.45 . .
13 B 2g 0.000000 0.000000 0.802800 -0.07 . .
14 B 2g 0.000000 0.000000 0.197200 -0.07 . .
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 5.79 .
1 Fe 1a 4 Fe 2e 4.53 .
1 Fe 1a 5 Fe 2h 2.44 .
1 Fe 1a 6 Fe 2h 5.79 .
1 Fe 1a 7 Fe 4i 4.53 .
1 Fe 1a 8 Fe 4i 2.44 .
1 Fe 1a 9 Fe 4i 2.44 .
1 Fe 1a 10 Fe 4i 2.44 .
1 Fe 1a 11 Ni 2g 4.00 .
1 Fe 1a 12 Ni 2g 4.00 .
1 Fe 1a 13 B 2g 2.17 .
1 Fe 1a 14 B 2g 2.17 .
2 Fe 1c 3 Fe 2e 5.79 .
2 Fe 1c 4 Fe 2e 3.74 .
2 Fe 1c 5 Fe 2h 2.44 .
2 Fe 1c 6 Fe 2h 5.79 .
2 Fe 1c 7 Fe 4i 3.74 .
2 Fe 1c 8 Fe 4i 2.44 .
2 Fe 1c 9 Fe 4i 2.44 .
2 Fe 1c 10 Fe 4i 2.44 .
2 Fe 1c 11 Ni 2g 4.75 .
2 Fe 1c 12 Ni 2g 4.75 .
2 Fe 1c 13 B 2g 3.35 .
2 Fe 1c 14 B 2g 3.35 .
3 Fe 2e 4 Fe 2e 2.52 .
3 Fe 2e 5 Fe 2h 3.85 .
3 Fe 2e 6 Fe 2h 2.55 .
3 Fe 2e 7 Fe 4i 2.52 .
3 Fe 2e 8 Fe 4i 3.85 .
3 Fe 2e 9 Fe 4i 4.62 .
3 Fe 2e 10 Fe 4i 4.62 .
3 Fe 2e 11 Ni 2g 2.35 .
3 Fe 2e 12 Ni 2g 2.35 .
3 Fe 2e 13 B 2g 3.79 .
3 Fe 2e 14 B 2g 3.79 .
4 Fe 2e 5 Fe 2h 5.68 .
4 Fe 2e 6 Fe 2h 2.52 .
4 Fe 2e 7 Fe 4i 3.52 .
4 Fe 2e 8 Fe 4i 2.76 .
4 Fe 2e 9 Fe 4i 2.76 .
4 Fe 2e 10 Fe 4i 5.68 .
4 Fe 2e 11 Ni 2g 2.57 .
4 Fe 2e 12 Ni 2g 4.14 .
4 Fe 2e 13 B 2g 3.00 .
4 Fe 2e 14 B 2g 5.70 .
5 Fe 2h 6 Fe 2h 4.62 .
5 Fe 2h 7 Fe 4i 2.76 .
5 Fe 2h 8 Fe 4i 3.29 .
5 Fe 2h 9 Fe 4i 4.17 .
5 Fe 2h 10 Fe 4i 2.55 .
5 Fe 2h 11 Ni 2g 5.65 .
5 Fe 2h 12 Ni 2g 2.97 .
5 Fe 2h 13 B 2g 4.22 .
5 Fe 2h 14 B 2g 1.88 .
6 Fe 2h 7 Fe 4i 2.52 .
6 Fe 2h 8 Fe 4i 4.62 .
6 Fe 2h 9 Fe 4i 3.85 .
6 Fe 2h 10 Fe 4i 3.85 .
6 Fe 2h 11 Ni 2g 2.35 .
6 Fe 2h 12 Ni 2g 2.35 .
6 Fe 2h 13 B 2g 3.79 .
6 Fe 2h 14 B 2g 3.79 .
7 Fe 4i 8 Fe 4i 5.68 .
7 Fe 4i 9 Fe 4i 5.68 .
7 Fe 4i 10 Fe 4i 2.76 .
7 Fe 4i 11 Ni 2g 4.14 .
7 Fe 4i 12 Ni 2g 2.57 .
7 Fe 4i 13 B 2g 5.70 .
7 Fe 4i 14 B 2g 3.00 .
8 Fe 4i 9 Fe 4i 2.55 .
8 Fe 4i 10 Fe 4i 4.17 .
8 Fe 4i 11 Ni 2g 2.97 .
8 Fe 4i 12 Ni 2g 5.65 .
8 Fe 4i 13 B 2g 1.88 .
8 Fe 4i 14 B 2g 4.22 .
9 Fe 4i 10 Fe 4i 3.29 .
9 Fe 4i 11 Ni 2g 2.97 .
9 Fe 4i 12 Ni 2g 5.65 .
9 Fe 4i 13 B 2g 1.88 .
9 Fe 4i 14 B 2g 4.22 .
10 Fe 4i 11 Ni 2g 5.65 .
10 Fe 4i 12 Ni 2g 2.97 .
10 Fe 4i 13 B 2g 4.22 .
10 Fe 4i 14 B 2g 1.88 .
11 Ni 2g 12 Ni 2g 2.99 .
11 Ni 2g 13 B 2g 1.83 .
11 Ni 2g 14 B 2g 4.83 .
12 Ni 2g 13 B 2g 4.83 .
12 Ni 2g 14 B 2g 1.83 .
13 B 2g 14 B 2g 4.34 .
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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