Material:

Co4B

ID:

MMD-1363

Explore database:

Compounds with the same formula: Co4B (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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Co4B

The number of formula units per unit cell

3

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

11

Structure search

MP

Lattice parameters:

a (Å)

4.3712

b (Å)

6.6779

c (Å)

5.0394

α (deg.)

90.000

β (deg.)

90.775

γ (deg.)

90.000

Volume (Å3)

147.089

Density (g/cm3)

8.350

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-112.2 meV/atom

Formation energy above hull

51.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co4B

1 entry found

Compounds with the same elements: Co-B

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

15.97 μB/cell

Averaged magnetic moment

1.06 μB/atom

Magnetic polarization, Js = μ0Ms

1.27 T (= 1010.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.91 MJ/m3 (= -0.84 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.41 MJ/m3 (= -0.37 meV/cell)

Magnetic anisotropy constant, Kb-a

0.51 MJ/m3 (= 0.47 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.85

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 2c 0.656766 0.185057 0.692712 1.48 . .
2 Co 2c 0.844922 0.812988 0.173945 1.48 . .
3 Co 2c 0.347373 0.694033 0.315514 1.19 . .
4 Co 2c 0.154948 0.310839 0.814673 1.30 . .
5 Co 2c 0.347373 0.305967 0.315514 1.19 . .
6 Co 2c 0.154948 0.689161 0.814673 1.30 . .
7 Co 2c 0.656766 0.814943 0.692712 1.48 . .
8 Co 2c 0.844922 0.187012 0.173945 1.48 . .
9 Co 1a 0.136212 0.000000 0.539819 1.59 . .
10 Co 1a 0.335316 0.000000 0.022361 1.54 . .
11 Co 1b 0.860663 0.500000 0.468125 1.21 . .
12 Co 1b 0.639823 0.500000 0.973557 1.14 . .
13 B 1a 0.565461 0.000000 0.378559 -0.09 . .
14 B 1b 0.067975 0.500000 0.118008 -0.07 . .
15 B 1b 0.436532 0.500000 0.615885 -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 2c 2 Co 2c 3.56 .
1 Co 2c 3 Co 2c 4.02 .
1 Co 2c 4 Co 2c 2.41 .
1 Co 2c 5 Co 2c 2.45 .
1 Co 2c 6 Co 2c 4.01 .
1 Co 2c 7 Co 2c 2.47 .
1 Co 2c 8 Co 2c 2.55 .
1 Co 2c 9 Co 1a 2.56 .
1 Co 2c 10 Co 1a 2.51 .
1 Co 2c 11 Co 1b 2.55 .
1 Co 2c 12 Co 1b 2.54 .
1 Co 2c 13 B 1a 2.04 .
1 Co 2c 14 B 1b 3.48 .
1 Co 2c 15 B 1b 2.34 .
2 Co 2c 3 Co 2c 2.43 .
2 Co 2c 4 Co 2c 4.03 .
2 Co 2c 5 Co 2c 4.01 .
2 Co 2c 6 Co 2c 2.42 .
2 Co 2c 7 Co 2c 2.55 .
2 Co 2c 8 Co 2c 2.50 .
2 Co 2c 9 Co 1a 2.55 .
2 Co 2c 10 Co 1a 2.60 .
2 Co 2c 11 Co 1b 2.56 .
2 Co 2c 12 Co 1b 2.48 .
2 Co 2c 13 B 1a 2.04 .
2 Co 2c 14 B 1b 2.33 .
2 Co 2c 15 B 1b 3.55 .
3 Co 2c 4 Co 2c 3.68 .
3 Co 2c 5 Co 2c 2.59 .
3 Co 2c 6 Co 2c 2.65 .
3 Co 2c 7 Co 2c 2.45 .
3 Co 2c 8 Co 2c 4.01 .
3 Co 2c 9 Co 1a 2.52 .
3 Co 2c 10 Co 1a 2.52 .
3 Co 2c 11 Co 1b 2.62 .
3 Co 2c 12 Co 1b 2.52 .
3 Co 2c 13 B 1a 2.28 .
3 Co 2c 14 B 1b 2.03 .
3 Co 2c 15 B 1b 2.03 .
4 Co 2c 5 Co 2c 2.65 .
4 Co 2c 6 Co 2c 2.53 .
4 Co 2c 7 Co 2c 4.01 .
4 Co 2c 8 Co 2c 2.42 .
4 Co 2c 9 Co 1a 2.50 .
4 Co 2c 10 Co 1a 2.45 .
4 Co 2c 11 Co 1b 2.50 .
4 Co 2c 12 Co 1b 2.59 .
4 Co 2c 13 B 1a 3.53 .
4 Co 2c 14 B 1b 2.02 .
4 Co 2c 15 B 1b 2.04 .
5 Co 2c 6 Co 2c 3.68 .
5 Co 2c 7 Co 2c 4.02 .
5 Co 2c 8 Co 2c 2.43 .
5 Co 2c 9 Co 1a 2.52 .
5 Co 2c 10 Co 1a 2.52 .
5 Co 2c 11 Co 1b 2.62 .
5 Co 2c 12 Co 1b 2.52 .
5 Co 2c 13 B 1a 2.28 .
5 Co 2c 14 B 1b 2.03 .
5 Co 2c 15 B 1b 2.03 .
6 Co 2c 7 Co 2c 2.41 .
6 Co 2c 8 Co 2c 4.03 .
6 Co 2c 9 Co 1a 2.50 .
6 Co 2c 10 Co 1a 2.45 .
6 Co 2c 11 Co 1b 2.50 .
6 Co 2c 12 Co 1b 2.59 .
6 Co 2c 13 B 1a 3.53 .
6 Co 2c 14 B 1b 2.02 .
6 Co 2c 15 B 1b 2.04 .
7 Co 2c 8 Co 2c 3.56 .
7 Co 2c 9 Co 1a 2.56 .
7 Co 2c 10 Co 1a 2.51 .
7 Co 2c 11 Co 1b 2.55 .
7 Co 2c 12 Co 1b 2.54 .
7 Co 2c 13 B 1a 2.04 .
7 Co 2c 14 B 1b 3.48 .
7 Co 2c 15 B 1b 2.34 .
8 Co 2c 9 Co 1a 2.55 .
8 Co 2c 10 Co 1a 2.60 .
8 Co 2c 11 Co 1b 2.56 .
8 Co 2c 12 Co 1b 2.48 .
8 Co 2c 13 B 1a 2.04 .
8 Co 2c 14 B 1b 2.33 .
8 Co 2c 15 B 1b 3.55 .
9 Co 1a 10 Co 1a 2.57 .
9 Co 1a 11 Co 1b 3.57 .
9 Co 1a 12 Co 1b 4.54 .
9 Co 1a 13 B 1a 2.05 .
9 Co 1a 14 B 1b 3.97 .
9 Co 1a 15 B 1b 3.61 .
10 Co 1a 11 Co 1b 4.54 .
10 Co 1a 12 Co 1b 3.60 .
10 Co 1a 13 B 1a 2.05 .
10 Co 1a 14 B 1b 3.57 .
10 Co 1a 15 B 1b 3.95 .
11 Co 1b 12 Co 1b 2.66 .
11 Co 1b 13 B 1a 3.61 .
11 Co 1b 14 B 1b 1.99 .
11 Co 1b 15 B 1b 2.01 .
12 Co 1b 13 B 1a 3.93 .
12 Co 1b 14 B 1b 2.00 .
12 Co 1b 15 B 1b 2.00 .
13 B 1a 14 B 1b 4.19 .
13 B 1a 15 B 1b 3.59 .
14 B 1b 15 B 1b 2.96 .
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, 8, 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-1226103
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