Material:

Fe3B

ID:

MMD-817

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)

4.9990

b (Å)

7.0470

c (Å)

5.3490

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

188.434

Density (g/cm3)

6.287

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

115.4 meV/atom

Formation energy above hull

349.5 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

27.85 μB/cell

Averaged magnetic moment

1.74 μB/atom

Magnetic polarization, Js = μ0Ms

1.72 T (= 1368.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.69 MJ/m3 (= -0.81 meV/cell)

Magnetic anisotropy constant, Kb-c

0.68 MJ/m3 (= 0.80 meV/cell)

Magnetic anisotropy constant, Kb-a

1.36 MJ/m3 (= 1.60 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.54

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8d 0.765540 0.051610 0.591560 2.44 . .
2 Fe 8d 0.234460 0.948390 0.408440 2.44 . .
3 Fe 8d 0.734460 0.948390 0.091560 2.44 . .
4 Fe 8d 0.265540 0.051610 0.908440 2.44 . .
5 Fe 8d 0.234460 0.551610 0.408440 2.44 . .
6 Fe 8d 0.765540 0.448390 0.591560 2.44 . .
7 Fe 8d 0.265540 0.448390 0.908440 2.44 . .
8 Fe 8d 0.734460 0.551610 0.091560 2.44 . .
9 Fe 4c 0.472100 0.250000 0.291380 2.30 . .
10 Fe 4c 0.527900 0.750000 0.708620 2.30 . .
11 Fe 4c 0.027900 0.750000 0.791380 2.30 . .
12 Fe 4c 0.972100 0.250000 0.208620 2.30 . .
13 B 4c 0.160530 0.250000 0.583520 -0.21 . .
14 B 4c 0.839470 0.750000 0.416480 -0.21 . .
15 B 4c 0.339470 0.750000 0.083520 -0.21 . .
16 B 4c 0.660530 0.250000 0.916480 -0.21 . .
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 2.64 .
1 Fe 8d 3 Fe 8d 2.78 .
1 Fe 8d 4 Fe 8d 3.02 .
1 Fe 8d 5 Fe 8d 4.34 .
1 Fe 8d 6 Fe 8d 2.80 .
1 Fe 8d 7 Fe 8d 4.12 .
1 Fe 8d 8 Fe 8d 4.43 .
1 Fe 8d 9 Fe 4c 2.59 .
1 Fe 8d 10 Fe 4c 2.51 .
1 Fe 8d 11 Fe 4c 2.72 .
1 Fe 8d 12 Fe 4c 2.69 .
1 Fe 8d 13 B 4c 2.42 .
1 Fe 8d 14 B 4c 2.35 .
1 Fe 8d 15 B 4c 4.00 .
1 Fe 8d 16 B 4c 2.29 .
2 Fe 8d 3 Fe 8d 3.02 .
2 Fe 8d 4 Fe 8d 2.78 .
2 Fe 8d 5 Fe 8d 2.80 .
2 Fe 8d 6 Fe 8d 4.34 .
2 Fe 8d 7 Fe 8d 4.43 .
2 Fe 8d 8 Fe 8d 4.12 .
2 Fe 8d 9 Fe 4c 2.51 .
2 Fe 8d 10 Fe 4c 2.59 .
2 Fe 8d 11 Fe 4c 2.69 .
2 Fe 8d 12 Fe 4c 2.72 .
2 Fe 8d 13 B 4c 2.35 .
2 Fe 8d 14 B 4c 2.42 .
2 Fe 8d 15 B 4c 2.29 .
2 Fe 8d 16 B 4c 4.00 .
3 Fe 8d 4 Fe 8d 2.64 .
3 Fe 8d 5 Fe 8d 4.12 .
3 Fe 8d 6 Fe 8d 4.43 .
3 Fe 8d 7 Fe 8d 4.34 .
3 Fe 8d 8 Fe 8d 2.80 .
3 Fe 8d 9 Fe 4c 2.72 .
3 Fe 8d 10 Fe 4c 2.69 .
3 Fe 8d 11 Fe 4c 2.59 .
3 Fe 8d 12 Fe 4c 2.51 .
3 Fe 8d 13 B 4c 4.00 .
3 Fe 8d 14 B 4c 2.29 .
3 Fe 8d 15 B 4c 2.42 .
3 Fe 8d 16 B 4c 2.35 .
4 Fe 8d 5 Fe 8d 4.43 .
4 Fe 8d 6 Fe 8d 4.12 .
4 Fe 8d 7 Fe 8d 2.80 .
4 Fe 8d 8 Fe 8d 4.34 .
4 Fe 8d 9 Fe 4c 2.69 .
4 Fe 8d 10 Fe 4c 2.72 .
4 Fe 8d 11 Fe 4c 2.51 .
4 Fe 8d 12 Fe 4c 2.59 .
4 Fe 8d 13 B 4c 2.29 .
4 Fe 8d 14 B 4c 4.00 .
4 Fe 8d 15 B 4c 2.35 .
4 Fe 8d 16 B 4c 2.42 .
5 Fe 8d 6 Fe 8d 2.64 .
5 Fe 8d 7 Fe 8d 2.78 .
5 Fe 8d 8 Fe 8d 3.02 .
5 Fe 8d 9 Fe 4c 2.51 .
5 Fe 8d 10 Fe 4c 2.59 .
5 Fe 8d 11 Fe 4c 2.69 .
5 Fe 8d 12 Fe 4c 2.72 .
5 Fe 8d 13 B 4c 2.35 .
5 Fe 8d 14 B 4c 2.42 .
5 Fe 8d 15 B 4c 2.29 .
5 Fe 8d 16 B 4c 4.00 .
6 Fe 8d 7 Fe 8d 3.02 .
6 Fe 8d 8 Fe 8d 2.78 .
6 Fe 8d 9 Fe 4c 2.59 .
6 Fe 8d 10 Fe 4c 2.51 .
6 Fe 8d 11 Fe 4c 2.72 .
6 Fe 8d 12 Fe 4c 2.69 .
6 Fe 8d 13 B 4c 2.42 .
6 Fe 8d 14 B 4c 2.35 .
6 Fe 8d 15 B 4c 4.00 .
6 Fe 8d 16 B 4c 2.29 .
7 Fe 8d 8 Fe 8d 2.64 .
7 Fe 8d 9 Fe 4c 2.69 .
7 Fe 8d 10 Fe 4c 2.72 .
7 Fe 8d 11 Fe 4c 2.51 .
7 Fe 8d 12 Fe 4c 2.59 .
7 Fe 8d 13 B 4c 2.29 .
7 Fe 8d 14 B 4c 4.00 .
7 Fe 8d 15 B 4c 2.35 .
7 Fe 8d 16 B 4c 2.42 .
8 Fe 8d 9 Fe 4c 2.72 .
8 Fe 8d 10 Fe 4c 2.69 .
8 Fe 8d 11 Fe 4c 2.59 .
8 Fe 8d 12 Fe 4c 2.51 .
8 Fe 8d 13 B 4c 4.00 .
8 Fe 8d 14 B 4c 2.29 .
8 Fe 8d 15 B 4c 2.42 .
8 Fe 8d 16 B 4c 2.35 .
9 Fe 4c 10 Fe 4c 4.18 .
9 Fe 4c 11 Fe 4c 4.95 .
9 Fe 4c 12 Fe 4c 2.54 .
9 Fe 4c 13 B 4c 2.21 .
9 Fe 4c 14 B 4c 4.03 .
9 Fe 4c 15 B 4c 3.75 .
9 Fe 4c 16 B 4c 2.22 .
10 Fe 4c 11 Fe 4c 2.54 .
10 Fe 4c 12 Fe 4c 4.95 .
10 Fe 4c 13 B 4c 4.03 .
10 Fe 4c 14 B 4c 2.21 .
10 Fe 4c 15 B 4c 2.22 .
10 Fe 4c 16 B 4c 3.75 .
11 Fe 4c 12 Fe 4c 4.18 .
11 Fe 4c 13 B 4c 3.75 .
11 Fe 4c 14 B 4c 2.22 .
11 Fe 4c 15 B 4c 2.21 .
11 Fe 4c 16 B 4c 4.03 .
12 Fe 4c 13 B 4c 2.22 .
12 Fe 4c 14 B 4c 3.75 .
12 Fe 4c 15 B 4c 4.03 .
12 Fe 4c 16 B 4c 2.21 .
13 B 4c 14 B 4c 3.97 .
13 B 4c 15 B 4c 4.51 .
13 B 4c 16 B 4c 3.07 .
14 B 4c 15 B 4c 3.07 .
14 B 4c 16 B 4c 4.51 .
15 B 4c 16 B 4c 3.97 .
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) = (12, 8, 12) 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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