Material:

Co3B

ID:

MMD-1383

Explore database:

Compounds with the same formula: Co3B (1 entry found)
Compounds with the same elements: Co-B (6 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

Co3B

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

MP

Lattice parameters:

a (Å)

5.1509

b (Å)

6.6189

c (Å)

4.4080

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

150.283

Density (g/cm3)

8.292

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-192.5 meV/atom

Formation energy above hull

11.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co3B

1 entry found

Compounds with the same elements: Co-B

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.31 μB/cell

Averaged magnetic moment

0.89 μB/atom

Magnetic polarization, Js = μ0Ms

1.11 T (= 883.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.92 MJ/m3 (= -0.86 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.29 MJ/m3 (= -0.27 meV/cell)

Magnetic anisotropy constant, Kb-a

0.62 MJ/m3 (= 0.58 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.97

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 8d 0.650208 0.815819 0.940703 1.25 . .
2 Co 8d 0.150208 0.684181 0.059297 1.25 . .
3 Co 8d 0.849792 0.315819 0.559297 1.25 . .
4 Co 8d 0.349792 0.184181 0.440703 1.25 . .
5 Co 8d 0.865927 0.024247 0.250000 1.19 . .
6 Co 8d 0.365927 0.475753 0.750000 1.19 . .
7 Co 8d 0.634073 0.524247 0.250000 1.19 . .
8 Co 8d 0.134073 0.975753 0.750000 1.19 . .
9 Co 4c 0.650208 0.815819 0.559297 1.25 . .
10 Co 4c 0.150208 0.684181 0.440703 1.25 . .
11 Co 4c 0.849792 0.315819 0.940703 1.25 . .
12 Co 4c 0.349792 0.184181 0.059297 1.25 . .
13 B 4c 0.561711 0.120352 0.750000 -0.08 . .
14 B 4c 0.061711 0.379648 0.250000 -0.08 . .
15 B 4c 0.938289 0.620352 0.750000 -0.08 . .
16 B 4c 0.438289 0.879648 0.250000 -0.08 . .
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 Co 8d 2 Co 8d 2.77 .
1 Co 8d 3 Co 8d 3.85 .
1 Co 8d 4 Co 8d 3.63 .
1 Co 8d 5 Co 8d 2.24 .
1 Co 8d 6 Co 8d 2.81 .
1 Co 8d 7 Co 8d 2.36 .
1 Co 8d 8 Co 8d 2.84 .
1 Co 8d 9 Co 4c 1.68 .
1 Co 8d 10 Co 4c 3.50 .
1 Co 8d 11 Co 4c 3.47 .
1 Co 8d 12 Co 4c 2.93 .
1 Co 8d 13 B 4c 2.23 .
1 Co 8d 14 B 4c 3.83 .
1 Co 8d 15 B 4c 2.14 .
1 Co 8d 16 B 4c 1.80 .
2 Co 8d 3 Co 8d 3.63 .
2 Co 8d 4 Co 8d 3.85 .
2 Co 8d 5 Co 8d 2.81 .
2 Co 8d 6 Co 8d 2.24 .
2 Co 8d 7 Co 8d 2.84 .
2 Co 8d 8 Co 8d 2.36 .
2 Co 8d 9 Co 4c 3.50 .
2 Co 8d 10 Co 4c 1.68 .
2 Co 8d 11 Co 4c 2.93 .
2 Co 8d 12 Co 4c 3.47 .
2 Co 8d 13 B 4c 3.83 .
2 Co 8d 14 B 4c 2.23 .
2 Co 8d 15 B 4c 1.80 .
2 Co 8d 16 B 4c 2.14 .
3 Co 8d 4 Co 8d 2.77 .
3 Co 8d 5 Co 8d 2.36 .
3 Co 8d 6 Co 8d 2.84 .
3 Co 8d 7 Co 8d 2.24 .
3 Co 8d 8 Co 8d 2.81 .
3 Co 8d 9 Co 4c 3.47 .
3 Co 8d 10 Co 4c 2.93 .
3 Co 8d 11 Co 4c 1.68 .
3 Co 8d 12 Co 4c 3.50 .
3 Co 8d 13 B 4c 2.14 .
3 Co 8d 14 B 4c 1.80 .
3 Co 8d 15 B 4c 2.23 .
3 Co 8d 16 B 4c 3.83 .
4 Co 8d 5 Co 8d 2.84 .
4 Co 8d 6 Co 8d 2.36 .
4 Co 8d 7 Co 8d 2.81 .
4 Co 8d 8 Co 8d 2.24 .
4 Co 8d 9 Co 4c 2.93 .
4 Co 8d 10 Co 4c 3.47 .
4 Co 8d 11 Co 4c 3.50 .
4 Co 8d 12 Co 4c 1.68 .
4 Co 8d 13 B 4c 1.80 .
4 Co 8d 14 B 4c 2.14 .
4 Co 8d 15 B 4c 3.83 .
4 Co 8d 16 B 4c 2.23 .
5 Co 8d 6 Co 8d 4.52 .
5 Co 8d 7 Co 8d 3.52 .
5 Co 8d 8 Co 8d 2.62 .
5 Co 8d 9 Co 4c 2.24 .
5 Co 8d 10 Co 4c 2.81 .
5 Co 8d 11 Co 4c 2.36 .
5 Co 8d 12 Co 4c 2.84 .
5 Co 8d 13 B 4c 2.78 .
5 Co 8d 14 B 4c 2.56 .
5 Co 8d 15 B 4c 3.48 .
5 Co 8d 16 B 4c 2.40 .
6 Co 8d 7 Co 8d 2.62 .
6 Co 8d 8 Co 8d 3.52 .
6 Co 8d 9 Co 4c 2.81 .
6 Co 8d 10 Co 4c 2.24 .
6 Co 8d 11 Co 4c 2.84 .
6 Co 8d 12 Co 4c 2.36 .
6 Co 8d 13 B 4c 2.56 .
6 Co 8d 14 B 4c 2.78 .
6 Co 8d 15 B 4c 2.40 .
6 Co 8d 16 B 4c 3.48 .
7 Co 8d 8 Co 8d 4.52 .
7 Co 8d 9 Co 4c 2.36 .
7 Co 8d 10 Co 4c 2.84 .
7 Co 8d 11 Co 4c 2.24 .
7 Co 8d 12 Co 4c 2.81 .
7 Co 8d 13 B 4c 3.48 .
7 Co 8d 14 B 4c 2.40 .
7 Co 8d 15 B 4c 2.78 .
7 Co 8d 16 B 4c 2.56 .
8 Co 8d 9 Co 4c 2.84 .
8 Co 8d 10 Co 4c 2.36 .
8 Co 8d 11 Co 4c 2.81 .
8 Co 8d 12 Co 4c 2.24 .
8 Co 8d 13 B 4c 2.40 .
8 Co 8d 14 B 4c 3.48 .
8 Co 8d 15 B 4c 2.56 .
8 Co 8d 16 B 4c 2.78 .
9 Co 4c 10 Co 4c 2.77 .
9 Co 4c 11 Co 4c 3.85 .
9 Co 4c 12 Co 4c 3.63 .
9 Co 4c 13 B 4c 2.23 .
9 Co 4c 14 B 4c 3.83 .
9 Co 4c 15 B 4c 2.14 .
9 Co 4c 16 B 4c 1.80 .
10 Co 4c 11 Co 4c 3.63 .
10 Co 4c 12 Co 4c 3.85 .
10 Co 4c 13 B 4c 3.83 .
10 Co 4c 14 B 4c 2.23 .
10 Co 4c 15 B 4c 1.80 .
10 Co 4c 16 B 4c 2.14 .
11 Co 4c 12 Co 4c 2.77 .
11 Co 4c 13 B 4c 2.14 .
11 Co 4c 14 B 4c 1.80 .
11 Co 4c 15 B 4c 2.23 .
11 Co 4c 16 B 4c 3.83 .
12 Co 4c 13 B 4c 1.80 .
12 Co 4c 14 B 4c 2.14 .
12 Co 4c 15 B 4c 3.83 .
12 Co 4c 16 B 4c 2.23 .
13 B 4c 14 B 4c 3.80 .
13 B 4c 15 B 4c 3.84 .
13 B 4c 16 B 4c 2.79 .
14 B 4c 15 B 4c 2.79 .
14 B 4c 16 B 4c 3.84 .
15 B 4c 16 B 4c 3.80 .
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) = (14, 12, 10) 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-20373
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