Material:

Fe3B

ID:

MMD-1069

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

hexagonal

Space group number

182

Hermann-Mauguin

P6_322

Hall

P 6c 2c

Point group

622

Structure data:

Normalized formula

Fe3B

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

4.7330

b (Å)

4.7330

c (Å)

4.3566

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

84.519

Density (g/cm3)

7.008

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

25.5 meV/atom

Formation energy above hull

259.6 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

12.00 μB/cell

Averaged magnetic moment

1.50 μB/atom

Magnetic polarization, Js = μ0Ms

1.65 T (= 1313.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.45 MJ/m3 (= 0.23 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.45

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 6g 0.306259 0.306259 0.000000 1.97 . .
2 Fe 6g 0.693741 0.000000 0.000000 1.97 . .
3 Fe 6g 0.000000 0.693741 0.000000 1.97 . .
4 Fe 6g 0.693741 0.693741 0.500000 1.97 . .
5 Fe 6g 0.306259 0.000000 0.500000 1.97 . .
6 Fe 6g 0.000000 0.306259 0.500000 1.97 . .
7 B 2c 0.333333 0.666667 0.250000 -0.14 . .
8 B 2c 0.666667 0.333333 0.750000 -0.14 . .
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 6g 2 Fe 6g 2.51 .
1 Fe 6g 3 Fe 6g 2.51 .
1 Fe 6g 4 Fe 6g 2.85 .
1 Fe 6g 5 Fe 6g 2.62 .
1 Fe 6g 6 Fe 6g 2.62 .
1 Fe 6g 7 B 2c 1.97 .
1 Fe 6g 8 B 2c 1.97 .
2 Fe 6g 3 Fe 6g 2.51 .
2 Fe 6g 4 Fe 6g 2.62 .
2 Fe 6g 5 Fe 6g 2.85 .
2 Fe 6g 6 Fe 6g 2.62 .
2 Fe 6g 7 B 2c 1.97 .
2 Fe 6g 8 B 2c 1.97 .
3 Fe 6g 4 Fe 6g 2.62 .
3 Fe 6g 5 Fe 6g 2.62 .
3 Fe 6g 6 Fe 6g 2.85 .
3 Fe 6g 7 B 2c 1.97 .
3 Fe 6g 8 B 2c 1.97 .
4 Fe 6g 5 Fe 6g 2.51 .
4 Fe 6g 6 Fe 6g 2.51 .
4 Fe 6g 7 B 2c 1.97 .
4 Fe 6g 8 B 2c 1.97 .
5 Fe 6g 6 Fe 6g 2.51 .
5 Fe 6g 7 B 2c 1.97 .
5 Fe 6g 8 B 2c 1.97 .
6 Fe 6g 7 B 2c 1.97 .
6 Fe 6g 8 B 2c 1.97 .
7 B 2c 8 B 2c 3.49 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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) = (16, 16, 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

Materials Project: mp-1080698
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: