Material:

Fe2NiB

ID:

MMD-2484

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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

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

3

Structure search

MP

Lattice parameters:

a (Å)

5.3330

b (Å)

6.6185

c (Å)

4.4035

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

155.429

Density (g/cm3)

7.743

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-209.9 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: 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

17.02 μB/cell

Averaged magnetic moment

1.06 μB/atom

Magnetic polarization, Js = μ0Ms

1.28 T (= 1018.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.53 MJ/m3 (= -0.51 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.07 MJ/m3 (= -0.07 meV/cell)

Magnetic anisotropy constant, Kb-a

0.45 MJ/m3 (= 0.44 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.64

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8d 0.353326 0.680795 0.060696 1.98 . .
2 Fe 8d 0.146674 0.180795 0.439304 1.98 . .
3 Fe 8d 0.646674 0.319205 0.560696 1.98 . .
4 Fe 8d 0.853326 0.819205 0.939304 1.98 . .
5 Fe 8d 0.646674 0.319205 0.939304 1.98 . .
6 Fe 8d 0.853326 0.819205 0.560696 1.98 . .
7 Fe 8d 0.353326 0.680795 0.439304 1.98 . .
8 Fe 8d 0.146674 0.180795 0.060696 1.98 . .
9 Ni 4c 0.866605 0.530201 0.250000 0.38 . .
10 Ni 4c 0.633395 0.030201 0.250000 0.38 . .
11 Ni 4c 0.133395 0.469799 0.750000 0.38 . .
12 Ni 4c 0.366605 0.969799 0.750000 0.38 . .
13 B 4c 0.055794 0.877547 0.250000 -0.12 . .
14 B 4c 0.444206 0.377547 0.250000 -0.12 . .
15 B 4c 0.944206 0.122453 0.750000 -0.12 . .
16 B 4c 0.555794 0.622453 0.750000 -0.12 . .
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 8d 2 Fe 8d 3.87 .
1 Fe 8d 3 Fe 8d 3.61 .
1 Fe 8d 4 Fe 8d 2.87 .
1 Fe 8d 5 Fe 8d 2.91 .
1 Fe 8d 6 Fe 8d 3.58 .
1 Fe 8d 7 Fe 8d 1.67 .
1 Fe 8d 8 Fe 8d 3.49 .
1 Fe 8d 9 Ni 4c 2.90 .
1 Fe 8d 10 Ni 4c 2.88 .
1 Fe 8d 11 Ni 4c 2.28 .
1 Fe 8d 12 Ni 4c 2.35 .
1 Fe 8d 13 B 4c 2.22 .
1 Fe 8d 14 B 4c 2.23 .
1 Fe 8d 15 B 4c 3.90 .
1 Fe 8d 16 B 4c 1.79 .
2 Fe 8d 3 Fe 8d 2.87 .
2 Fe 8d 4 Fe 8d 3.61 .
2 Fe 8d 5 Fe 8d 3.58 .
2 Fe 8d 6 Fe 8d 2.91 .
2 Fe 8d 7 Fe 8d 3.49 .
2 Fe 8d 8 Fe 8d 1.67 .
2 Fe 8d 9 Ni 4c 2.88 .
2 Fe 8d 10 Ni 4c 2.90 .
2 Fe 8d 11 Ni 4c 2.35 .
2 Fe 8d 12 Ni 4c 2.28 .
2 Fe 8d 13 B 4c 2.23 .
2 Fe 8d 14 B 4c 2.22 .
2 Fe 8d 15 B 4c 1.79 .
2 Fe 8d 16 B 4c 3.90 .
3 Fe 8d 4 Fe 8d 3.87 .
3 Fe 8d 5 Fe 8d 1.67 .
3 Fe 8d 6 Fe 8d 3.49 .
3 Fe 8d 7 Fe 8d 2.91 .
3 Fe 8d 8 Fe 8d 3.58 .
3 Fe 8d 9 Ni 4c 2.28 .
3 Fe 8d 10 Ni 4c 2.35 .
3 Fe 8d 11 Ni 4c 2.90 .
3 Fe 8d 12 Ni 4c 2.88 .
3 Fe 8d 13 B 4c 3.90 .
3 Fe 8d 14 B 4c 1.79 .
3 Fe 8d 15 B 4c 2.22 .
3 Fe 8d 16 B 4c 2.23 .
4 Fe 8d 5 Fe 8d 3.49 .
4 Fe 8d 6 Fe 8d 1.67 .
4 Fe 8d 7 Fe 8d 3.58 .
4 Fe 8d 8 Fe 8d 2.91 .
4 Fe 8d 9 Ni 4c 2.35 .
4 Fe 8d 10 Ni 4c 2.28 .
4 Fe 8d 11 Ni 4c 2.88 .
4 Fe 8d 12 Ni 4c 2.90 .
4 Fe 8d 13 B 4c 1.79 .
4 Fe 8d 14 B 4c 3.90 .
4 Fe 8d 15 B 4c 2.23 .
4 Fe 8d 16 B 4c 2.22 .
5 Fe 8d 6 Fe 8d 3.87 .
5 Fe 8d 7 Fe 8d 3.61 .
5 Fe 8d 8 Fe 8d 2.87 .
5 Fe 8d 9 Ni 4c 2.28 .
5 Fe 8d 10 Ni 4c 2.35 .
5 Fe 8d 11 Ni 4c 2.90 .
5 Fe 8d 12 Ni 4c 2.88 .
5 Fe 8d 13 B 4c 3.90 .
5 Fe 8d 14 B 4c 1.79 .
5 Fe 8d 15 B 4c 2.22 .
5 Fe 8d 16 B 4c 2.23 .
6 Fe 8d 7 Fe 8d 2.87 .
6 Fe 8d 8 Fe 8d 3.61 .
6 Fe 8d 9 Ni 4c 2.35 .
6 Fe 8d 10 Ni 4c 2.28 .
6 Fe 8d 11 Ni 4c 2.88 .
6 Fe 8d 12 Ni 4c 2.90 .
6 Fe 8d 13 B 4c 1.79 .
6 Fe 8d 14 B 4c 3.90 .
6 Fe 8d 15 B 4c 2.23 .
6 Fe 8d 16 B 4c 2.22 .
7 Fe 8d 8 Fe 8d 3.87 .
7 Fe 8d 9 Ni 4c 2.90 .
7 Fe 8d 10 Ni 4c 2.88 .
7 Fe 8d 11 Ni 4c 2.28 .
7 Fe 8d 12 Ni 4c 2.35 .
7 Fe 8d 13 B 4c 2.22 .
7 Fe 8d 14 B 4c 2.23 .
7 Fe 8d 15 B 4c 3.90 .
7 Fe 8d 16 B 4c 1.79 .
8 Fe 8d 9 Ni 4c 2.88 .
8 Fe 8d 10 Ni 4c 2.90 .
8 Fe 8d 11 Ni 4c 2.35 .
8 Fe 8d 12 Ni 4c 2.28 .
8 Fe 8d 13 B 4c 2.23 .
8 Fe 8d 14 B 4c 2.22 .
8 Fe 8d 15 B 4c 1.79 .
8 Fe 8d 16 B 4c 3.90 .
9 Ni 4c 10 Ni 4c 3.54 .
9 Ni 4c 11 Ni 4c 2.65 .
9 Ni 4c 12 Ni 4c 4.52 .
9 Ni 4c 13 B 4c 2.51 .
9 Ni 4c 14 B 4c 2.47 .
9 Ni 4c 15 B 4c 3.51 .
9 Ni 4c 16 B 4c 2.82 .
10 Ni 4c 11 Ni 4c 4.52 .
10 Ni 4c 12 Ni 4c 2.65 .
10 Ni 4c 13 B 4c 2.47 .
10 Ni 4c 14 B 4c 2.51 .
10 Ni 4c 15 B 4c 2.82 .
10 Ni 4c 16 B 4c 3.51 .
11 Ni 4c 12 Ni 4c 3.54 .
11 Ni 4c 13 B 4c 3.51 .
11 Ni 4c 14 B 4c 2.82 .
11 Ni 4c 15 B 4c 2.51 .
11 Ni 4c 16 B 4c 2.47 .
12 Ni 4c 13 B 4c 2.82 .
12 Ni 4c 14 B 4c 3.51 .
12 Ni 4c 15 B 4c 2.47 .
12 Ni 4c 16 B 4c 2.51 .
13 B 4c 14 B 4c 3.90 .
13 B 4c 15 B 4c 2.80 .
13 B 4c 16 B 4c 3.85 .
14 B 4c 15 B 4c 3.85 .
14 B 4c 16 B 4c 2.80 .
15 B 4c 16 B 4c 3.90 .
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) = (14, 12, 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

Materials Project: mp-1105860
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