Material:

Fe2B

ID:

MMD-1173

Explore database:

Compounds with the same formula: Fe2B (2 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

tetragonal

Space group number

140

Hermann-Mauguin

I4/mcm

Hall

-I 4 2c

Point group

4/mmm

Structure data:

Normalized formula

Fe2B

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.0602

b (Å)

5.0602

c (Å)

4.2320

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

108.363

Density (g/cm3)

7.509

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-312.1 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe2B

2 entries found

Compounds with the same elements: Fe-B

14 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.76 μB/cell

Averaged magnetic moment

1.23 μB/atom

Magnetic polarization, Js = μ0Ms

1.59 T (= 1265.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.38 MJ/m3 (= -0.25 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.43

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8h 0.333431 0.166569 0.500000 1.89 . .
2 Fe 8h 0.333431 0.833431 0.000000 1.89 . .
3 Fe 8h 0.666569 0.833431 0.500000 1.89 . .
4 Fe 8h 0.166569 0.666569 0.500000 1.89 . .
5 Fe 8h 0.833431 0.666569 0.000000 1.89 . .
6 Fe 8h 0.833431 0.333431 0.500000 1.89 . .
7 Fe 8h 0.166569 0.333431 0.000000 1.89 . .
8 Fe 8h 0.666569 0.166569 0.000000 1.89 . .
9 B 4a 0.500000 0.500000 0.250000 -0.12 . .
10 B 4a 0.000000 0.000000 0.250000 -0.12 . .
11 B 4a 0.000000 0.000000 0.750000 -0.12 . .
12 B 4a 0.500000 0.500000 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 8h 2 Fe 8h 2.71 .
1 Fe 8h 3 Fe 8h 2.38 .
1 Fe 8h 4 Fe 8h 2.67 .
1 Fe 8h 5 Fe 8h 4.16 .
1 Fe 8h 6 Fe 8h 2.67 .
1 Fe 8h 7 Fe 8h 2.43 .
1 Fe 8h 8 Fe 8h 2.71 .
1 Fe 8h 9 B 4a 2.16 .
1 Fe 8h 10 B 4a 2.16 .
1 Fe 8h 11 B 4a 2.16 .
1 Fe 8h 12 B 4a 2.16 .
2 Fe 8h 3 Fe 8h 2.71 .
2 Fe 8h 4 Fe 8h 2.43 .
2 Fe 8h 5 Fe 8h 2.67 .
2 Fe 8h 6 Fe 8h 4.16 .
2 Fe 8h 7 Fe 8h 2.67 .
2 Fe 8h 8 Fe 8h 2.38 .
2 Fe 8h 9 B 4a 2.16 .
2 Fe 8h 10 B 4a 2.16 .
2 Fe 8h 11 B 4a 2.16 .
2 Fe 8h 12 B 4a 2.16 .
3 Fe 8h 4 Fe 8h 2.67 .
3 Fe 8h 5 Fe 8h 2.43 .
3 Fe 8h 6 Fe 8h 2.67 .
3 Fe 8h 7 Fe 8h 4.16 .
3 Fe 8h 8 Fe 8h 2.71 .
3 Fe 8h 9 B 4a 2.16 .
3 Fe 8h 10 B 4a 2.16 .
3 Fe 8h 11 B 4a 2.16 .
3 Fe 8h 12 B 4a 2.16 .
4 Fe 8h 5 Fe 8h 2.71 .
4 Fe 8h 6 Fe 8h 2.38 .
4 Fe 8h 7 Fe 8h 2.71 .
4 Fe 8h 8 Fe 8h 4.16 .
4 Fe 8h 9 B 4a 2.16 .
4 Fe 8h 10 B 4a 2.16 .
4 Fe 8h 11 B 4a 2.16 .
4 Fe 8h 12 B 4a 2.16 .
5 Fe 8h 6 Fe 8h 2.71 .
5 Fe 8h 7 Fe 8h 2.38 .
5 Fe 8h 8 Fe 8h 2.67 .
5 Fe 8h 9 B 4a 2.16 .
5 Fe 8h 10 B 4a 2.16 .
5 Fe 8h 11 B 4a 2.16 .
5 Fe 8h 12 B 4a 2.16 .
6 Fe 8h 7 Fe 8h 2.71 .
6 Fe 8h 8 Fe 8h 2.43 .
6 Fe 8h 9 B 4a 2.16 .
6 Fe 8h 10 B 4a 2.16 .
6 Fe 8h 11 B 4a 2.16 .
6 Fe 8h 12 B 4a 2.16 .
7 Fe 8h 8 Fe 8h 2.67 .
7 Fe 8h 9 B 4a 2.16 .
7 Fe 8h 10 B 4a 2.16 .
7 Fe 8h 11 B 4a 2.16 .
7 Fe 8h 12 B 4a 2.16 .
8 Fe 8h 9 B 4a 2.16 .
8 Fe 8h 10 B 4a 2.16 .
8 Fe 8h 11 B 4a 2.16 .
8 Fe 8h 12 B 4a 2.16 .
9 B 4a 10 B 4a 3.58 .
9 B 4a 11 B 4a 4.16 .
9 B 4a 12 B 4a 2.12 .
10 B 4a 11 B 4a 2.12 .
10 B 4a 12 B 4a 4.16 .
11 B 4a 12 B 4a 3.58 .
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, 12, 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-1915
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