Material:

Fe3B

ID:

MMD-818

Explore database:

Compounds with the same formula: Fe3B (5 entries found)
Compounds with the same elements: Fe-B (14 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

Fe3B

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

AGA search

Lattice parameters:

a (Å)

5.7790

b (Å)

6.8130

c (Å)

4.6530

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

183.199

Density (g/cm3)

6.466

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-70.8 meV/atom

Formation energy above hull

163.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3B

5 entries found

Compounds with the same elements: Fe-B

14 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

27.73 μB/cell

Averaged magnetic moment

1.73 μB/atom

Magnetic polarization, Js = μ0Ms

1.76 T (= 1400.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.44 MJ/m3 (= -1.65 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.58 MJ/m3 (= -0.66 meV/cell)

Magnetic anisotropy constant, Kb-a

0.86 MJ/m3 (= 0.99 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.76

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8d 0.317480 0.049060 0.646940 2.27 . .
2 Fe 8d 0.682520 0.950940 0.353060 2.27 . .
3 Fe 8d 0.182520 0.950940 0.146940 2.27 . .
4 Fe 8d 0.817480 0.049060 0.853060 2.27 . .
5 Fe 8d 0.682520 0.549060 0.353060 2.27 . .
6 Fe 8d 0.317480 0.450940 0.646940 2.27 . .
7 Fe 8d 0.817480 0.450940 0.853060 2.27 . .
8 Fe 8d 0.182520 0.549060 0.146940 2.27 . .
9 Fe 4c 0.991600 0.250000 0.400560 2.54 . .
10 Fe 4c 0.008400 0.750000 0.599440 2.54 . .
11 Fe 4c 0.508400 0.750000 0.900560 2.54 . .
12 Fe 4c 0.491600 0.250000 0.099440 2.54 . .
13 B 4c 0.611590 0.250000 0.566570 -0.20 . .
14 B 4c 0.388410 0.750000 0.433430 -0.20 . .
15 B 4c 0.888410 0.750000 0.066570 -0.20 . .
16 B 4c 0.111590 0.250000 0.933430 -0.20 . .
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 2.60 .
1 Fe 8d 3 Fe 8d 2.54 .
1 Fe 8d 4 Fe 8d 3.04 .
1 Fe 8d 5 Fe 8d 4.23 .
1 Fe 8d 6 Fe 8d 2.74 .
1 Fe 8d 7 Fe 8d 4.09 .
1 Fe 8d 8 Fe 8d 4.20 .
1 Fe 8d 9 Fe 4c 2.60 .
1 Fe 8d 10 Fe 4c 2.72 .
1 Fe 8d 11 Fe 4c 2.60 .
1 Fe 8d 12 Fe 4c 2.71 .
1 Fe 8d 13 B 4c 2.21 .
1 Fe 8d 14 B 4c 2.30 .
1 Fe 8d 15 B 4c 3.76 .
1 Fe 8d 16 B 4c 2.25 .
2 Fe 8d 3 Fe 8d 3.04 .
2 Fe 8d 4 Fe 8d 2.54 .
2 Fe 8d 5 Fe 8d 2.74 .
2 Fe 8d 6 Fe 8d 4.23 .
2 Fe 8d 7 Fe 8d 4.20 .
2 Fe 8d 8 Fe 8d 4.09 .
2 Fe 8d 9 Fe 4c 2.72 .
2 Fe 8d 10 Fe 4c 2.60 .
2 Fe 8d 11 Fe 4c 2.71 .
2 Fe 8d 12 Fe 4c 2.60 .
2 Fe 8d 13 B 4c 2.30 .
2 Fe 8d 14 B 4c 2.21 .
2 Fe 8d 15 B 4c 2.25 .
2 Fe 8d 16 B 4c 3.76 .
3 Fe 8d 4 Fe 8d 2.60 .
3 Fe 8d 5 Fe 8d 4.09 .
3 Fe 8d 6 Fe 8d 4.20 .
3 Fe 8d 7 Fe 8d 4.23 .
3 Fe 8d 8 Fe 8d 2.74 .
3 Fe 8d 9 Fe 4c 2.60 .
3 Fe 8d 10 Fe 4c 2.71 .
3 Fe 8d 11 Fe 4c 2.60 .
3 Fe 8d 12 Fe 4c 2.72 .
3 Fe 8d 13 B 4c 3.76 .
3 Fe 8d 14 B 4c 2.25 .
3 Fe 8d 15 B 4c 2.21 .
3 Fe 8d 16 B 4c 2.30 .
4 Fe 8d 5 Fe 8d 4.20 .
4 Fe 8d 6 Fe 8d 4.09 .
4 Fe 8d 7 Fe 8d 2.74 .
4 Fe 8d 8 Fe 8d 4.23 .
4 Fe 8d 9 Fe 4c 2.71 .
4 Fe 8d 10 Fe 4c 2.60 .
4 Fe 8d 11 Fe 4c 2.72 .
4 Fe 8d 12 Fe 4c 2.60 .
4 Fe 8d 13 B 4c 2.25 .
4 Fe 8d 14 B 4c 3.76 .
4 Fe 8d 15 B 4c 2.30 .
4 Fe 8d 16 B 4c 2.21 .
5 Fe 8d 6 Fe 8d 2.60 .
5 Fe 8d 7 Fe 8d 2.54 .
5 Fe 8d 8 Fe 8d 3.04 .
5 Fe 8d 9 Fe 4c 2.72 .
5 Fe 8d 10 Fe 4c 2.60 .
5 Fe 8d 11 Fe 4c 2.71 .
5 Fe 8d 12 Fe 4c 2.60 .
5 Fe 8d 13 B 4c 2.30 .
5 Fe 8d 14 B 4c 2.21 .
5 Fe 8d 15 B 4c 2.25 .
5 Fe 8d 16 B 4c 3.76 .
6 Fe 8d 7 Fe 8d 3.04 .
6 Fe 8d 8 Fe 8d 2.54 .
6 Fe 8d 9 Fe 4c 2.60 .
6 Fe 8d 10 Fe 4c 2.72 .
6 Fe 8d 11 Fe 4c 2.60 .
6 Fe 8d 12 Fe 4c 2.71 .
6 Fe 8d 13 B 4c 2.21 .
6 Fe 8d 14 B 4c 2.30 .
6 Fe 8d 15 B 4c 3.76 .
6 Fe 8d 16 B 4c 2.25 .
7 Fe 8d 8 Fe 8d 2.60 .
7 Fe 8d 9 Fe 4c 2.71 .
7 Fe 8d 10 Fe 4c 2.60 .
7 Fe 8d 11 Fe 4c 2.72 .
7 Fe 8d 12 Fe 4c 2.60 .
7 Fe 8d 13 B 4c 2.25 .
7 Fe 8d 14 B 4c 3.76 .
7 Fe 8d 15 B 4c 2.30 .
7 Fe 8d 16 B 4c 2.21 .
8 Fe 8d 9 Fe 4c 2.60 .
8 Fe 8d 10 Fe 4c 2.71 .
8 Fe 8d 11 Fe 4c 2.60 .
8 Fe 8d 12 Fe 4c 2.72 .
8 Fe 8d 13 B 4c 3.76 .
8 Fe 8d 14 B 4c 2.25 .
8 Fe 8d 15 B 4c 2.21 .
8 Fe 8d 16 B 4c 2.30 .
9 Fe 4c 10 Fe 4c 3.53 .
9 Fe 4c 11 Fe 4c 4.98 .
9 Fe 4c 12 Fe 4c 3.21 .
9 Fe 4c 13 B 4c 2.33 .
9 Fe 4c 14 B 4c 4.11 .
9 Fe 4c 15 B 4c 3.79 .
9 Fe 4c 16 B 4c 2.28 .
10 Fe 4c 11 Fe 4c 3.21 .
10 Fe 4c 12 Fe 4c 4.98 .
10 Fe 4c 13 B 4c 4.11 .
10 Fe 4c 14 B 4c 2.33 .
10 Fe 4c 15 B 4c 2.28 .
10 Fe 4c 16 B 4c 3.79 .
11 Fe 4c 12 Fe 4c 3.53 .
11 Fe 4c 13 B 4c 3.79 .
11 Fe 4c 14 B 4c 2.28 .
11 Fe 4c 15 B 4c 2.33 .
11 Fe 4c 16 B 4c 4.11 .
12 Fe 4c 13 B 4c 2.28 .
12 Fe 4c 14 B 4c 3.79 .
12 Fe 4c 15 B 4c 4.11 .
12 Fe 4c 16 B 4c 2.33 .
13 B 4c 14 B 4c 3.69 .
13 B 4c 15 B 4c 4.42 .
13 B 4c 16 B 4c 3.36 .
14 B 4c 15 B 4c 3.36 .
14 B 4c 16 B 4c 4.42 .
15 B 4c 16 B 4c 3.69 .
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) = (10, 10, 14) 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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