Material:

Fe3B

ID:

MMD-1278

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

MP

Lattice parameters:

a (Å)

5.4062

b (Å)

6.6614

c (Å)

4.3635

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

157.141

Density (g/cm3)

7.538

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-217.7 meV/atom

Formation energy above hull

16.4 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

24.24 μB/cell

Averaged magnetic moment

1.51 μB/atom

Magnetic polarization, Js = μ0Ms

1.80 T (= 1432.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.15 MJ/m3 (= 0.15 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.32 MJ/m3 (= -0.32 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.48 MJ/m3 (= -0.47 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.24

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4c 0.617990 0.979871 0.250000 2.21 . .
2 Fe 4c 0.648556 0.675814 0.556024 1.93 . .
3 Fe 4c 0.648556 0.675814 0.943976 1.93 . .
4 Fe 4c 0.851444 0.175814 0.556024 1.93 . .
5 Fe 8d 0.851444 0.175814 0.943976 1.93 . .
6 Fe 8d 0.882010 0.479871 0.250000 2.21 . .
7 Fe 8d 0.117990 0.520129 0.750000 2.21 . .
8 Fe 8d 0.148556 0.824186 0.056024 1.93 . .
9 Fe 8d 0.148556 0.824186 0.443976 1.93 . .
10 Fe 8d 0.351444 0.324186 0.056024 1.93 . .
11 Fe 8d 0.351444 0.324186 0.443976 1.93 . .
12 Fe 8d 0.382010 0.020129 0.750000 2.21 . .
13 B 4c 0.574509 0.381972 0.750000 -0.15 . .
14 B 4c 0.925491 0.881972 0.750000 -0.15 . .
15 B 4c 0.074509 0.118028 0.250000 -0.15 . .
16 B 4c 0.425491 0.618028 0.250000 -0.15 . .
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 2.43 .
1 Fe 4c 3 Fe 4c 2.43 .
1 Fe 4c 4 Fe 4c 2.25 .
1 Fe 4c 5 Fe 8d 2.25 .
1 Fe 4c 6 Fe 8d 3.62 .
1 Fe 4c 7 Fe 8d 4.63 .
1 Fe 4c 8 Fe 8d 2.87 .
1 Fe 4c 9 Fe 8d 2.87 .
1 Fe 4c 10 Fe 8d 2.84 .
1 Fe 4c 11 Fe 8d 2.84 .
1 Fe 4c 12 Fe 8d 2.54 .
1 Fe 4c 13 B 4c 3.46 .
1 Fe 4c 14 B 4c 2.82 .
1 Fe 4c 15 B 4c 2.63 .
1 Fe 4c 16 B 4c 2.63 .
2 Fe 4c 3 Fe 4c 1.69 .
2 Fe 4c 4 Fe 4c 3.51 .
2 Fe 4c 5 Fe 8d 3.89 .
2 Fe 4c 6 Fe 8d 2.25 .
2 Fe 4c 7 Fe 8d 2.87 .
2 Fe 4c 8 Fe 8d 3.61 .
2 Fe 4c 9 Fe 8d 2.92 .
2 Fe 4c 10 Fe 8d 3.58 .
2 Fe 4c 11 Fe 8d 2.88 .
2 Fe 4c 12 Fe 8d 2.84 .
2 Fe 4c 13 B 4c 2.17 .
2 Fe 4c 14 B 4c 2.20 .
2 Fe 4c 15 B 4c 3.97 .
2 Fe 4c 16 B 4c 1.84 .
3 Fe 4c 4 Fe 4c 3.89 .
3 Fe 4c 5 Fe 8d 3.51 .
3 Fe 4c 6 Fe 8d 2.25 .
3 Fe 4c 7 Fe 8d 2.87 .
3 Fe 4c 8 Fe 8d 2.92 .
3 Fe 4c 9 Fe 8d 3.61 .
3 Fe 4c 10 Fe 8d 2.88 .
3 Fe 4c 11 Fe 8d 3.58 .
3 Fe 4c 12 Fe 8d 2.84 .
3 Fe 4c 13 B 4c 2.17 .
3 Fe 4c 14 B 4c 2.20 .
3 Fe 4c 15 B 4c 3.97 .
3 Fe 4c 16 B 4c 1.84 .
4 Fe 4c 5 Fe 8d 1.69 .
4 Fe 4c 6 Fe 8d 2.43 .
4 Fe 4c 7 Fe 8d 2.84 .
4 Fe 4c 8 Fe 8d 3.58 .
4 Fe 4c 9 Fe 8d 2.88 .
4 Fe 4c 10 Fe 8d 3.61 .
4 Fe 4c 11 Fe 8d 2.92 .
4 Fe 4c 12 Fe 8d 2.87 .
4 Fe 4c 13 B 4c 2.20 .
4 Fe 4c 14 B 4c 2.17 .
4 Fe 4c 15 B 4c 1.84 .
4 Fe 4c 16 B 4c 3.97 .
5 Fe 8d 6 Fe 8d 2.43 .
5 Fe 8d 7 Fe 8d 2.84 .
5 Fe 8d 8 Fe 8d 2.88 .
5 Fe 8d 9 Fe 8d 3.58 .
5 Fe 8d 10 Fe 8d 2.92 .
5 Fe 8d 11 Fe 8d 3.61 .
5 Fe 8d 12 Fe 8d 2.87 .
5 Fe 8d 13 B 4c 2.20 .
5 Fe 8d 14 B 4c 2.17 .
5 Fe 8d 15 B 4c 1.84 .
5 Fe 8d 16 B 4c 3.97 .
6 Fe 8d 7 Fe 8d 2.54 .
6 Fe 8d 8 Fe 8d 2.84 .
6 Fe 8d 9 Fe 8d 2.84 .
6 Fe 8d 10 Fe 8d 2.87 .
6 Fe 8d 11 Fe 8d 2.87 .
6 Fe 8d 12 Fe 8d 4.63 .
6 Fe 8d 13 B 4c 2.82 .
6 Fe 8d 14 B 4c 3.46 .
6 Fe 8d 15 B 4c 2.63 .
6 Fe 8d 16 B 4c 2.63 .
7 Fe 8d 8 Fe 8d 2.43 .
7 Fe 8d 9 Fe 8d 2.43 .
7 Fe 8d 10 Fe 8d 2.25 .
7 Fe 8d 11 Fe 8d 2.25 .
7 Fe 8d 12 Fe 8d 3.62 .
7 Fe 8d 13 B 4c 2.63 .
7 Fe 8d 14 B 4c 2.63 .
7 Fe 8d 15 B 4c 3.46 .
7 Fe 8d 16 B 4c 2.82 .
8 Fe 8d 9 Fe 8d 1.69 .
8 Fe 8d 10 Fe 8d 3.51 .
8 Fe 8d 11 Fe 8d 3.89 .
8 Fe 8d 12 Fe 8d 2.25 .
8 Fe 8d 13 B 4c 3.97 .
8 Fe 8d 14 B 4c 1.84 .
8 Fe 8d 15 B 4c 2.17 .
8 Fe 8d 16 B 4c 2.20 .
9 Fe 8d 10 Fe 8d 3.89 .
9 Fe 8d 11 Fe 8d 3.51 .
9 Fe 8d 12 Fe 8d 2.25 .
9 Fe 8d 13 B 4c 3.97 .
9 Fe 8d 14 B 4c 1.84 .
9 Fe 8d 15 B 4c 2.17 .
9 Fe 8d 16 B 4c 2.20 .
10 Fe 8d 11 Fe 8d 1.69 .
10 Fe 8d 12 Fe 8d 2.43 .
10 Fe 8d 13 B 4c 1.84 .
10 Fe 8d 14 B 4c 3.97 .
10 Fe 8d 15 B 4c 2.20 .
10 Fe 8d 16 B 4c 2.17 .
11 Fe 8d 12 Fe 8d 2.43 .
11 Fe 8d 13 B 4c 1.84 .
11 Fe 8d 14 B 4c 3.97 .
11 Fe 8d 15 B 4c 2.20 .
11 Fe 8d 16 B 4c 2.17 .
12 Fe 8d 13 B 4c 2.63 .
12 Fe 8d 14 B 4c 2.63 .
12 Fe 8d 15 B 4c 2.82 .
12 Fe 8d 16 B 4c 3.46 .
13 B 4c 14 B 4c 3.83 .
13 B 4c 15 B 4c 3.89 .
13 B 4c 16 B 4c 2.81 .
14 B 4c 15 B 4c 2.81 .
14 B 4c 16 B 4c 3.89 .
15 B 4c 16 B 4c 3.83 .
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-973682
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