Material:

Fe3Co3B2

ID:

MMD-2633

Explore database:

Compounds with the same formula: Fe3Co3B2 (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

monoclinic

Space group number

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

Structure data:

Normalized formula

Fe3Co3B2

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

4.4273

b (Å)

5.2753

c (Å)

6.6318

α (deg.)

90.000

β (deg.)

90.058

γ (deg.)

90.000

Volume (Å3)

154.887

Density (g/cm3)

7.847

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-230.6 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: Fe3Co3B2

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

20.62 μB/cell

Averaged magnetic moment

1.29 μB/atom

Magnetic polarization, Js = μ0Ms

1.55 T (= 1233.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

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

Magnetic anisotropy constant, Kb-c

0.42 MJ/m3 (= 0.41 meV/cell)

Magnetic anisotropy constant, Kb-a

0.91 MJ/m3 (= 0.88 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.50

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.900418 0.678713 0.697697 2.01 . .
2 Fe 2a 0.099582 0.178713 0.302303 2.01 . .
3 Fe 2a 0.377665 0.521214 0.497558 2.28 . .
4 Fe 2a 0.622335 0.021214 0.502442 2.28 . .
5 Fe 2a 0.120283 0.477466 0.999855 2.29 . .
6 Fe 2a 0.879717 0.977466 0.000145 2.29 . .
7 Co 2a 0.900132 0.680230 0.308445 1.26 . .
8 Co 2a 0.099868 0.180230 0.691555 1.26 . .
9 Co 2a 0.596762 0.321672 0.806676 1.29 . .
10 Co 2a 0.403238 0.821672 0.193324 1.29 . .
11 Co 2a 0.599572 0.320652 0.193231 1.25 . .
12 Co 2a 0.400428 0.820652 0.806769 1.25 . .
13 B 2a 0.175057 0.884503 0.499696 -0.11 . .
14 B 2a 0.824943 0.384503 0.500304 -0.11 . .
15 B 2a 0.327346 0.115551 0.998796 -0.10 . .
16 B 2a 0.672654 0.615551 0.001204 -0.10 . .
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 2a 2 Fe 2a 3.82 .
1 Fe 2a 3 Fe 2a 2.63 .
1 Fe 2a 4 Fe 2a 2.54 .
1 Fe 2a 5 Fe 2a 2.47 .
1 Fe 2a 6 Fe 2a 2.55 .
1 Fe 2a 7 Co 2a 2.58 .
1 Fe 2a 8 Co 2a 2.77 .
1 Fe 2a 9 Co 2a 2.42 .
1 Fe 2a 10 Co 2a 4.03 .
1 Fe 2a 11 Co 2a 4.02 .
1 Fe 2a 12 Co 2a 2.45 .
1 Fe 2a 13 B 2a 2.09 .
1 Fe 2a 14 B 2a 2.06 .
1 Fe 2a 15 B 2a 3.59 .
1 Fe 2a 16 B 2a 2.28 .
2 Fe 2a 3 Fe 2a 2.54 .
2 Fe 2a 4 Fe 2a 2.63 .
2 Fe 2a 5 Fe 2a 2.55 .
2 Fe 2a 6 Fe 2a 2.47 .
2 Fe 2a 7 Co 2a 2.77 .
2 Fe 2a 8 Co 2a 2.58 .
2 Fe 2a 9 Co 2a 4.03 .
2 Fe 2a 10 Co 2a 2.42 .
2 Fe 2a 11 Co 2a 2.45 .
2 Fe 2a 12 Co 2a 4.02 .
2 Fe 2a 13 B 2a 2.06 .
2 Fe 2a 14 B 2a 2.09 .
2 Fe 2a 15 B 2a 2.28 .
2 Fe 2a 16 B 2a 3.59 .
3 Fe 2a 4 Fe 2a 2.85 .
3 Fe 2a 5 Fe 2a 3.50 .
3 Fe 2a 6 Fe 2a 4.64 .
3 Fe 2a 7 Co 2a 2.60 .
3 Fe 2a 8 Co 2a 2.53 .
3 Fe 2a 9 Co 2a 2.50 .
3 Fe 2a 10 Co 2a 2.57 .
3 Fe 2a 11 Co 2a 2.48 .
3 Fe 2a 12 Co 2a 2.59 .
3 Fe 2a 13 B 2a 2.12 .
3 Fe 2a 14 B 2a 2.11 .
3 Fe 2a 15 B 2a 3.95 .
3 Fe 2a 16 B 2a 3.58 .
4 Fe 2a 5 Fe 2a 4.64 .
4 Fe 2a 6 Fe 2a 3.50 .
4 Fe 2a 7 Co 2a 2.53 .
4 Fe 2a 8 Co 2a 2.60 .
4 Fe 2a 9 Co 2a 2.57 .
4 Fe 2a 10 Co 2a 2.50 .
4 Fe 2a 11 Co 2a 2.59 .
4 Fe 2a 12 Co 2a 2.48 .
4 Fe 2a 13 B 2a 2.11 .
4 Fe 2a 14 B 2a 2.12 .
4 Fe 2a 15 B 2a 3.58 .
4 Fe 2a 16 B 2a 3.95 .
5 Fe 2a 6 Fe 2a 2.84 .
5 Fe 2a 7 Co 2a 2.51 .
5 Fe 2a 8 Co 2a 2.58 .
5 Fe 2a 9 Co 2a 2.60 .
5 Fe 2a 10 Co 2a 2.55 .
5 Fe 2a 11 Co 2a 2.61 .
5 Fe 2a 12 Co 2a 2.54 .
5 Fe 2a 13 B 2a 3.96 .
5 Fe 2a 14 B 2a 3.59 .
5 Fe 2a 15 B 2a 2.12 .
5 Fe 2a 16 B 2a 2.11 .
6 Fe 2a 7 Co 2a 2.58 .
6 Fe 2a 8 Co 2a 2.51 .
6 Fe 2a 9 Co 2a 2.55 .
6 Fe 2a 10 Co 2a 2.60 .
6 Fe 2a 11 Co 2a 2.54 .
6 Fe 2a 12 Co 2a 2.61 .
6 Fe 2a 13 B 2a 3.59 .
6 Fe 2a 14 B 2a 3.96 .
6 Fe 2a 15 B 2a 2.11 .
6 Fe 2a 16 B 2a 2.12 .
7 Co 2a 8 Co 2a 3.77 .
7 Co 2a 9 Co 2a 4.04 .
7 Co 2a 10 Co 2a 2.44 .
7 Co 2a 11 Co 2a 2.44 .
7 Co 2a 12 Co 2a 4.04 .
7 Co 2a 13 B 2a 2.06 .
7 Co 2a 14 B 2a 2.04 .
7 Co 2a 15 B 2a 3.62 .
7 Co 2a 16 B 2a 2.30 .
8 Co 2a 9 Co 2a 2.44 .
8 Co 2a 10 Co 2a 4.04 .
8 Co 2a 11 Co 2a 4.04 .
8 Co 2a 12 Co 2a 2.44 .
8 Co 2a 13 B 2a 2.04 .
8 Co 2a 14 B 2a 2.06 .
8 Co 2a 15 B 2a 2.30 .
8 Co 2a 16 B 2a 3.62 .
9 Co 2a 10 Co 2a 3.78 .
9 Co 2a 11 Co 2a 2.56 .
9 Co 2a 12 Co 2a 2.77 .
9 Co 2a 13 B 2a 3.60 .
9 Co 2a 14 B 2a 2.29 .
9 Co 2a 15 B 2a 2.06 .
9 Co 2a 16 B 2a 2.04 .
10 Co 2a 11 Co 2a 2.77 .
10 Co 2a 12 Co 2a 2.56 .
10 Co 2a 13 B 2a 2.29 .
10 Co 2a 14 B 2a 3.60 .
10 Co 2a 15 B 2a 2.04 .
10 Co 2a 16 B 2a 2.06 .
11 Co 2a 12 Co 2a 3.78 .
11 Co 2a 13 B 2a 3.60 .
11 Co 2a 14 B 2a 2.29 .
11 Co 2a 15 B 2a 2.07 .
11 Co 2a 16 B 2a 2.04 .
12 Co 2a 13 B 2a 2.29 .
12 Co 2a 14 B 2a 3.60 .
12 Co 2a 15 B 2a 2.04 .
12 Co 2a 16 B 2a 2.07 .
13 B 2a 14 B 2a 3.06 .
13 B 2a 15 B 2a 3.59 .
13 B 2a 16 B 2a 4.22 .
14 B 2a 15 B 2a 4.22 .
14 B 2a 16 B 2a 3.59 .
15 B 2a 16 B 2a 3.05 .
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, 10, 8) 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-1225207
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