Material:

FeCoB2

ID:

MMD-2624

Explore database:

Compounds with the same formula: FeCoB2 (1 entry found)
Compounds with the same elements: Fe-Co-B (3 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

26

Hermann-Mauguin

Pmc2_1

Hall

P 2c -2

Point group

mm2

Structure data:

Normalized formula

FeCoB2

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

4

Structure search

MP

Lattice parameters:

a (Å)

3.0097

b (Å)

3.9594

c (Å)

5.2801

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

62.921

Density (g/cm3)

7.199

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-376.7 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: FeCoB2

1 entry found

Compounds with the same elements: Fe-Co-B

3 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-B system

14 entries found

Binary compounds in Co-B system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.15 μB/cell

Averaged magnetic moment

0.27 μB/atom

Magnetic polarization, Js = μ0Ms

0.40 T (= 318.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.23 MJ/m3 (= 0.09 meV/cell)

Magnetic anisotropy constant, Kb-c

0.41 MJ/m3 (= 0.16 meV/cell)

Magnetic anisotropy constant, Kb-a

0.18 MJ/m3 (= 0.07 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.34

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2b 0.500000 0.377642 0.322348 1.08 . .
2 Fe 2b 0.500000 0.622358 0.822348 1.08 . .
3 Co 2a 0.000000 0.128349 0.678015 0.04 . .
4 Co 2a 0.000000 0.871651 0.178015 0.04 . .
5 B 2a 0.000000 0.634621 0.534510 -0.02 . .
6 B 2a 0.000000 0.365379 0.034510 -0.02 . .
7 B 2b 0.500000 0.876385 0.465127 -0.03 . .
8 B 2b 0.500000 0.123615 0.965127 -0.03 . .
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 2b 2 Fe 2b 2.81 .
1 Fe 2b 3 Co 2a 2.60 .
1 Fe 2b 4 Co 2a 2.58 .
1 Fe 2b 5 B 2a 2.13 .
1 Fe 2b 6 B 2a 2.14 .
1 Fe 2b 7 B 2b 2.11 .
1 Fe 2b 8 B 2b 2.14 .
2 Fe 2b 3 Co 2a 2.58 .
2 Fe 2b 4 Co 2a 2.60 .
2 Fe 2b 5 B 2a 2.14 .
2 Fe 2b 6 B 2a 2.13 .
2 Fe 2b 7 B 2b 2.14 .
2 Fe 2b 8 B 2b 2.11 .
3 Co 2a 4 Co 2a 2.83 .
3 Co 2a 5 B 2a 2.10 .
3 Co 2a 6 B 2a 2.10 .
3 Co 2a 7 B 2b 2.13 .
3 Co 2a 8 B 2b 2.14 .
4 Co 2a 5 B 2a 2.10 .
4 Co 2a 6 B 2a 2.10 .
4 Co 2a 7 B 2b 2.14 .
4 Co 2a 8 B 2b 2.13 .
5 B 2a 6 B 2a 2.85 .
5 B 2a 7 B 2b 1.82 .
5 B 2a 8 B 2b 3.34 .
6 B 2a 7 B 2b 3.34 .
6 B 2a 8 B 2b 1.82 .
7 B 2b 8 B 2b 2.82 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (20, 16, 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

Materials Project: mp-1224999
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