Material:

Fe2NiB

ID:

MMD-152

Explore database:

Compounds with the same formula: Fe2NiB (3 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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Fe2NiB

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

AGA search

Lattice parameters:

a (Å)

3.6060

b (Å)

12.9280

c (Å)

3.3590

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

156.591

Density (g/cm3)

7.686

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

124.4 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: Fe2NiB

3 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

15.11 μB/cell

Averaged magnetic moment

0.94 μB/atom

Magnetic polarization, Js = μ0Ms

1.12 T (= 891.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.78 MJ/m3 (= 0.76 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.35 MJ/m3 (= -0.35 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.13 MJ/m3 (= -1.10 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.88

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 0.610860 0.250000 1.68 . .
2 Fe 4c 0.000000 0.256000 0.250000 1.95 . .
3 Fe 4c 0.000000 0.389140 0.750000 1.68 . .
4 Fe 4c 0.500000 0.110860 0.250000 1.68 . .
5 Fe 4c 0.500000 0.889140 0.750000 1.68 . .
6 Fe 4c 0.000000 0.744000 0.750000 1.95 . .
7 Fe 4c 0.500000 0.756000 0.250000 1.95 . .
8 Fe 4c 0.500000 0.244000 0.750000 1.95 . .
9 Ni 4c 0.000000 0.880360 0.250000 0.12 . .
10 Ni 4c 0.000000 0.119640 0.750000 0.12 . .
11 Ni 4c 0.500000 0.380360 0.250000 0.12 . .
12 Ni 4c 0.500000 0.619640 0.750000 0.12 . .
13 B 4c 0.000000 0.032830 0.250000 -0.05 . .
14 B 4c 0.000000 0.967170 0.750000 -0.05 . .
15 B 4c 0.500000 0.532830 0.250000 -0.05 . .
16 B 4c 0.500000 0.467170 0.750000 -0.05 . .
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 4.59 .
1 Fe 4c 3 Fe 4c 3.32 .
1 Fe 4c 4 Fe 4c 6.71 .
1 Fe 4c 5 Fe 4c 4.36 .
1 Fe 4c 6 Fe 4c 2.40 .
1 Fe 4c 7 Fe 4c 2.60 .
1 Fe 4c 8 Fe 4c 5.34 .
1 Fe 4c 9 Ni 4c 3.48 .
1 Fe 4c 10 Ni 4c 6.57 .
1 Fe 4c 11 Ni 4c 3.48 .
1 Fe 4c 12 Ni 4c 2.47 .
1 Fe 4c 13 B 4c 5.46 .
1 Fe 4c 14 B 4c 4.90 .
1 Fe 4c 15 B 4c 2.07 .
1 Fe 4c 16 B 4c 3.09 .
2 Fe 4c 3 Fe 4c 2.40 .
2 Fe 4c 4 Fe 4c 2.60 .
2 Fe 4c 5 Fe 4c 5.34 .
2 Fe 4c 6 Fe 4c 6.53 .
2 Fe 4c 7 Fe 4c 6.71 .
2 Fe 4c 8 Fe 4c 2.47 .
2 Fe 4c 9 Ni 4c 4.86 .
2 Fe 4c 10 Ni 4c 2.43 .
2 Fe 4c 11 Ni 4c 2.42 .
2 Fe 4c 12 Ni 4c 5.31 .
2 Fe 4c 13 B 4c 2.89 .
2 Fe 4c 14 B 4c 4.09 .
2 Fe 4c 15 B 4c 4.01 .
2 Fe 4c 16 B 4c 3.68 .
3 Fe 4c 4 Fe 4c 4.36 .
3 Fe 4c 5 Fe 4c 6.71 .
3 Fe 4c 6 Fe 4c 4.59 .
3 Fe 4c 7 Fe 4c 5.34 .
3 Fe 4c 8 Fe 4c 2.60 .
3 Fe 4c 9 Ni 4c 6.57 .
3 Fe 4c 10 Ni 4c 3.48 .
3 Fe 4c 11 Ni 4c 2.47 .
3 Fe 4c 12 Ni 4c 3.48 .
3 Fe 4c 13 B 4c 4.90 .
3 Fe 4c 14 B 4c 5.46 .
3 Fe 4c 15 B 4c 3.09 .
3 Fe 4c 16 B 4c 2.07 .
4 Fe 4c 5 Fe 4c 3.32 .
4 Fe 4c 6 Fe 4c 5.34 .
4 Fe 4c 7 Fe 4c 4.59 .
4 Fe 4c 8 Fe 4c 2.40 .
4 Fe 4c 9 Ni 4c 3.48 .
4 Fe 4c 10 Ni 4c 2.47 .
4 Fe 4c 11 Ni 4c 3.48 .
4 Fe 4c 12 Ni 4c 6.57 .
4 Fe 4c 13 B 4c 2.07 .
4 Fe 4c 14 B 4c 3.09 .
4 Fe 4c 15 B 4c 5.46 .
4 Fe 4c 16 B 4c 4.90 .
5 Fe 4c 6 Fe 4c 2.60 .
5 Fe 4c 7 Fe 4c 2.40 .
5 Fe 4c 8 Fe 4c 4.59 .
5 Fe 4c 9 Ni 4c 2.47 .
5 Fe 4c 10 Ni 4c 3.48 .
5 Fe 4c 11 Ni 4c 6.57 .
5 Fe 4c 12 Ni 4c 3.48 .
5 Fe 4c 13 B 4c 3.09 .
5 Fe 4c 14 B 4c 2.07 .
5 Fe 4c 15 B 4c 4.90 .
5 Fe 4c 16 B 4c 5.46 .
6 Fe 4c 7 Fe 4c 2.47 .
6 Fe 4c 8 Fe 4c 6.71 .
6 Fe 4c 9 Ni 4c 2.43 .
6 Fe 4c 10 Ni 4c 4.86 .
6 Fe 4c 11 Ni 4c 5.31 .
6 Fe 4c 12 Ni 4c 2.42 .
6 Fe 4c 13 B 4c 4.09 .
6 Fe 4c 14 B 4c 2.89 .
6 Fe 4c 15 B 4c 3.68 .
6 Fe 4c 16 B 4c 4.01 .
7 Fe 4c 8 Fe 4c 6.53 .
7 Fe 4c 9 Ni 4c 2.42 .
7 Fe 4c 10 Ni 4c 5.31 .
7 Fe 4c 11 Ni 4c 4.86 .
7 Fe 4c 12 Ni 4c 2.43 .
7 Fe 4c 13 B 4c 4.01 .
7 Fe 4c 14 B 4c 3.68 .
7 Fe 4c 15 B 4c 2.89 .
7 Fe 4c 16 B 4c 4.09 .
8 Fe 4c 9 Ni 4c 5.31 .
8 Fe 4c 10 Ni 4c 2.42 .
8 Fe 4c 11 Ni 4c 2.43 .
8 Fe 4c 12 Ni 4c 4.86 .
8 Fe 4c 13 B 4c 3.68 .
8 Fe 4c 14 B 4c 4.01 .
8 Fe 4c 15 B 4c 4.09 .
8 Fe 4c 16 B 4c 2.89 .
9 Ni 4c 10 Ni 4c 3.52 .
9 Ni 4c 11 Ni 4c 6.71 .
9 Ni 4c 12 Ni 4c 4.18 .
9 Ni 4c 13 B 4c 1.97 .
9 Ni 4c 14 B 4c 2.02 .
9 Ni 4c 15 B 4c 4.84 .
9 Ni 4c 16 B 4c 5.88 .
10 Ni 4c 11 Ni 4c 4.18 .
10 Ni 4c 12 Ni 4c 6.71 .
10 Ni 4c 13 B 4c 2.02 .
10 Ni 4c 14 B 4c 1.97 .
10 Ni 4c 15 B 4c 5.88 .
10 Ni 4c 16 B 4c 4.84 .
11 Ni 4c 12 Ni 4c 3.52 .
11 Ni 4c 13 B 4c 4.84 .
11 Ni 4c 14 B 4c 5.88 .
11 Ni 4c 15 B 4c 1.97 .
11 Ni 4c 16 B 4c 2.02 .
12 Ni 4c 13 B 4c 5.88 .
12 Ni 4c 14 B 4c 4.84 .
12 Ni 4c 15 B 4c 2.02 .
12 Ni 4c 16 B 4c 1.97 .
13 B 4c 14 B 4c 1.88 .
13 B 4c 15 B 4c 6.71 .
13 B 4c 16 B 4c 6.13 .
14 B 4c 15 B 4c 6.13 .
14 B 4c 16 B 4c 6.71 .
15 B 4c 16 B 4c 1.88 .
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, 4, 18) 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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