Material:

MnCoB

ID:

MMD-2564

Explore database:

Compounds with the same formula: MnCoB (1 entry found)
Compounds with the same elements: Mn-Co-B (4 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

69

Hermann-Mauguin

Fmmm

Hall

-F 2 2

Point group

mmm

Structure data:

Normalized formula

MnCoB

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.1863

b (Å)

7.0524

c (Å)

7.2145

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

212.999

Density (g/cm3)

7.776

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-310.6 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: MnCoB

1 entry found

Compounds with the same elements: Mn-Co-B

4 entries found

Binary compounds in Mn-Co system

4 entries found

Binary compounds in Mn-B system

9 entries found

Binary compounds in Co-B system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.15 μB/cell

Averaged magnetic moment

0.76 μB/atom

Magnetic polarization, Js = μ0Ms

0.99 T (= 787.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.33 MJ/m3 (= -1.76 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.11 MJ/m3 (= -0.14 meV/cell)

Magnetic anisotropy constant, Kb-a

1.22 MJ/m3 (= 1.62 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.30

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 8h 0.500000 0.338163 0.500000 1.17 . .
2 Mn 8h 0.000000 0.161837 0.500000 1.17 . .
3 Mn 8h 0.500000 0.838163 0.000000 1.17 . .
4 Mn 8h 0.000000 0.661837 0.000000 1.17 . .
5 Mn 8h 0.000000 0.338163 0.000000 1.17 . .
6 Mn 8h 0.500000 0.161837 0.000000 1.17 . .
7 Mn 8h 0.000000 0.838163 0.500000 1.17 . .
8 Mn 8h 0.500000 0.661837 0.500000 1.17 . .
9 Co 8i 0.500000 0.000000 0.666667 1.12 . .
10 Co 8i 0.000000 0.500000 0.333333 1.12 . .
11 Co 8i 0.500000 0.500000 0.166659 1.12 . .
12 Co 8i 0.000000 0.000000 0.833341 1.12 . .
13 Co 8i 0.000000 0.000000 0.166659 1.12 . .
14 Co 8i 0.500000 0.500000 0.833341 1.12 . .
15 Co 8i 0.000000 0.500000 0.666667 1.12 . .
16 Co 8i 0.500000 0.000000 0.333333 1.12 . .
17 B 8f 0.750000 0.250000 0.250000 -0.06 . .
18 B 8f 0.250000 0.250000 0.250000 -0.06 . .
19 B 8f 0.750000 0.750000 0.750000 -0.06 . .
20 B 8f 0.250000 0.750000 0.750000 -0.06 . .
21 B 8f 0.250000 0.250000 0.750000 -0.06 . .
22 B 8f 0.750000 0.250000 0.750000 -0.06 . .
23 B 8f 0.250000 0.750000 0.250000 -0.06 . .
24 B 8f 0.750000 0.750000 0.250000 -0.06 . .
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 Mn 8h 2 Mn 8h 2.43 .
1 Mn 8h 3 Mn 8h 5.04 .
1 Mn 8h 4 Mn 8h 4.75 .
1 Mn 8h 5 Mn 8h 4.17 .
1 Mn 8h 6 Mn 8h 3.82 .
1 Mn 8h 7 Mn 8h 4.10 .
1 Mn 8h 8 Mn 8h 2.28 .
1 Mn 8h 9 Co 8i 2.67 .
1 Mn 8h 10 Co 8i 2.67 .
1 Mn 8h 11 Co 8i 2.66 .
1 Mn 8h 12 Co 8i 3.98 .
1 Mn 8h 13 Co 8i 3.98 .
1 Mn 8h 14 Co 8i 2.66 .
1 Mn 8h 15 Co 8i 2.67 .
1 Mn 8h 16 Co 8i 2.67 .
1 Mn 8h 17 B 8f 2.18 .
1 Mn 8h 18 B 8f 2.18 .
1 Mn 8h 19 B 8f 3.58 .
1 Mn 8h 20 B 8f 3.58 .
1 Mn 8h 21 B 8f 2.18 .
1 Mn 8h 22 B 8f 2.18 .
1 Mn 8h 23 B 8f 3.58 .
1 Mn 8h 24 B 8f 3.58 .
2 Mn 8h 3 Mn 8h 4.75 .
2 Mn 8h 4 Mn 8h 5.04 .
2 Mn 8h 5 Mn 8h 3.82 .
2 Mn 8h 6 Mn 8h 4.17 .
2 Mn 8h 7 Mn 8h 2.28 .
2 Mn 8h 8 Mn 8h 4.10 .
2 Mn 8h 9 Co 8i 2.67 .
2 Mn 8h 10 Co 8i 2.67 .
2 Mn 8h 11 Co 8i 3.98 .
2 Mn 8h 12 Co 8i 2.66 .
2 Mn 8h 13 Co 8i 2.66 .
2 Mn 8h 14 Co 8i 3.98 .
2 Mn 8h 15 Co 8i 2.67 .
2 Mn 8h 16 Co 8i 2.67 .
2 Mn 8h 17 B 8f 2.18 .
2 Mn 8h 18 B 8f 2.18 .
2 Mn 8h 19 B 8f 3.58 .
2 Mn 8h 20 B 8f 3.58 .
2 Mn 8h 21 B 8f 2.18 .
2 Mn 8h 22 B 8f 2.18 .
2 Mn 8h 23 B 8f 3.58 .
2 Mn 8h 24 B 8f 3.58 .
3 Mn 8h 4 Mn 8h 2.43 .
3 Mn 8h 5 Mn 8h 4.10 .
3 Mn 8h 6 Mn 8h 2.28 .
3 Mn 8h 7 Mn 8h 4.17 .
3 Mn 8h 8 Mn 8h 3.82 .
3 Mn 8h 9 Co 8i 2.66 .
3 Mn 8h 10 Co 8i 3.98 .
3 Mn 8h 11 Co 8i 2.67 .
3 Mn 8h 12 Co 8i 2.67 .
3 Mn 8h 13 Co 8i 2.67 .
3 Mn 8h 14 Co 8i 2.67 .
3 Mn 8h 15 Co 8i 3.98 .
3 Mn 8h 16 Co 8i 2.66 .
3 Mn 8h 17 B 8f 3.58 .
3 Mn 8h 18 B 8f 3.58 .
3 Mn 8h 19 B 8f 2.18 .
3 Mn 8h 20 B 8f 2.18 .
3 Mn 8h 21 B 8f 3.58 .
3 Mn 8h 22 B 8f 3.58 .
3 Mn 8h 23 B 8f 2.18 .
3 Mn 8h 24 B 8f 2.18 .
4 Mn 8h 5 Mn 8h 2.28 .
4 Mn 8h 6 Mn 8h 4.10 .
4 Mn 8h 7 Mn 8h 3.82 .
4 Mn 8h 8 Mn 8h 4.17 .
4 Mn 8h 9 Co 8i 3.98 .
4 Mn 8h 10 Co 8i 2.66 .
4 Mn 8h 11 Co 8i 2.67 .
4 Mn 8h 12 Co 8i 2.67 .
4 Mn 8h 13 Co 8i 2.67 .
4 Mn 8h 14 Co 8i 2.67 .
4 Mn 8h 15 Co 8i 2.66 .
4 Mn 8h 16 Co 8i 3.98 .
4 Mn 8h 17 B 8f 3.58 .
4 Mn 8h 18 B 8f 3.58 .
4 Mn 8h 19 B 8f 2.18 .
4 Mn 8h 20 B 8f 2.18 .
4 Mn 8h 21 B 8f 3.58 .
4 Mn 8h 22 B 8f 3.58 .
4 Mn 8h 23 B 8f 2.18 .
4 Mn 8h 24 B 8f 2.18 .
5 Mn 8h 6 Mn 8h 2.43 .
5 Mn 8h 7 Mn 8h 5.04 .
5 Mn 8h 8 Mn 8h 4.75 .
5 Mn 8h 9 Co 8i 3.98 .
5 Mn 8h 10 Co 8i 2.66 .
5 Mn 8h 11 Co 8i 2.67 .
5 Mn 8h 12 Co 8i 2.67 .
5 Mn 8h 13 Co 8i 2.67 .
5 Mn 8h 14 Co 8i 2.67 .
5 Mn 8h 15 Co 8i 2.66 .
5 Mn 8h 16 Co 8i 3.98 .
5 Mn 8h 17 B 8f 2.18 .
5 Mn 8h 18 B 8f 2.18 .
5 Mn 8h 19 B 8f 3.58 .
5 Mn 8h 20 B 8f 3.58 .
5 Mn 8h 21 B 8f 2.18 .
5 Mn 8h 22 B 8f 2.18 .
5 Mn 8h 23 B 8f 3.58 .
5 Mn 8h 24 B 8f 3.58 .
6 Mn 8h 7 Mn 8h 4.75 .
6 Mn 8h 8 Mn 8h 5.04 .
6 Mn 8h 9 Co 8i 2.66 .
6 Mn 8h 10 Co 8i 3.98 .
6 Mn 8h 11 Co 8i 2.67 .
6 Mn 8h 12 Co 8i 2.67 .
6 Mn 8h 13 Co 8i 2.67 .
6 Mn 8h 14 Co 8i 2.67 .
6 Mn 8h 15 Co 8i 3.98 .
6 Mn 8h 16 Co 8i 2.66 .
6 Mn 8h 17 B 8f 2.18 .
6 Mn 8h 18 B 8f 2.18 .
6 Mn 8h 19 B 8f 3.58 .
6 Mn 8h 20 B 8f 3.58 .
6 Mn 8h 21 B 8f 2.18 .
6 Mn 8h 22 B 8f 2.18 .
6 Mn 8h 23 B 8f 3.58 .
6 Mn 8h 24 B 8f 3.58 .
7 Mn 8h 8 Mn 8h 2.43 .
7 Mn 8h 9 Co 8i 2.67 .
7 Mn 8h 10 Co 8i 2.67 .
7 Mn 8h 11 Co 8i 3.98 .
7 Mn 8h 12 Co 8i 2.66 .
7 Mn 8h 13 Co 8i 2.66 .
7 Mn 8h 14 Co 8i 3.98 .
7 Mn 8h 15 Co 8i 2.67 .
7 Mn 8h 16 Co 8i 2.67 .
7 Mn 8h 17 B 8f 3.58 .
7 Mn 8h 18 B 8f 3.58 .
7 Mn 8h 19 B 8f 2.18 .
7 Mn 8h 20 B 8f 2.18 .
7 Mn 8h 21 B 8f 3.58 .
7 Mn 8h 22 B 8f 3.58 .
7 Mn 8h 23 B 8f 2.18 .
7 Mn 8h 24 B 8f 2.18 .
8 Mn 8h 9 Co 8i 2.67 .
8 Mn 8h 10 Co 8i 2.67 .
8 Mn 8h 11 Co 8i 2.66 .
8 Mn 8h 12 Co 8i 3.98 .
8 Mn 8h 13 Co 8i 3.98 .
8 Mn 8h 14 Co 8i 2.66 .
8 Mn 8h 15 Co 8i 2.67 .
8 Mn 8h 16 Co 8i 2.67 .
8 Mn 8h 17 B 8f 3.58 .
8 Mn 8h 18 B 8f 3.58 .
8 Mn 8h 19 B 8f 2.18 .
8 Mn 8h 20 B 8f 2.18 .
8 Mn 8h 21 B 8f 3.58 .
8 Mn 8h 22 B 8f 3.58 .
8 Mn 8h 23 B 8f 2.18 .
8 Mn 8h 24 B 8f 2.18 .
9 Co 8i 10 Co 8i 4.75 .
9 Co 8i 11 Co 8i 5.04 .
9 Co 8i 12 Co 8i 2.41 .
9 Co 8i 13 Co 8i 4.17 .
9 Co 8i 14 Co 8i 3.73 .
9 Co 8i 15 Co 8i 4.10 .
9 Co 8i 16 Co 8i 2.40 .
9 Co 8i 17 B 8f 3.64 .
9 Co 8i 18 B 8f 3.64 .
9 Co 8i 19 B 8f 2.14 .
9 Co 8i 20 B 8f 2.14 .
9 Co 8i 21 B 8f 2.14 .
9 Co 8i 22 B 8f 2.14 .
9 Co 8i 23 B 8f 3.64 .
9 Co 8i 24 B 8f 3.64 .
10 Co 8i 11 Co 8i 2.41 .
10 Co 8i 12 Co 8i 5.04 .
10 Co 8i 13 Co 8i 3.73 .
10 Co 8i 14 Co 8i 4.17 .
10 Co 8i 15 Co 8i 2.40 .
10 Co 8i 16 Co 8i 4.10 .
10 Co 8i 17 B 8f 2.14 .
10 Co 8i 18 B 8f 2.14 .
10 Co 8i 19 B 8f 3.64 .
10 Co 8i 20 B 8f 3.64 .
10 Co 8i 21 B 8f 3.64 .
10 Co 8i 22 B 8f 3.64 .
10 Co 8i 23 B 8f 2.14 .
10 Co 8i 24 B 8f 2.14 .
11 Co 8i 12 Co 8i 4.75 .
11 Co 8i 13 Co 8i 4.10 .
11 Co 8i 14 Co 8i 2.40 .
11 Co 8i 15 Co 8i 4.17 .
11 Co 8i 16 Co 8i 3.73 .
11 Co 8i 17 B 8f 2.14 .
11 Co 8i 18 B 8f 2.14 .
11 Co 8i 19 B 8f 3.64 .
11 Co 8i 20 B 8f 3.64 .
11 Co 8i 21 B 8f 3.64 .
11 Co 8i 22 B 8f 3.64 .
11 Co 8i 23 B 8f 2.14 .
11 Co 8i 24 B 8f 2.14 .
12 Co 8i 13 Co 8i 2.40 .
12 Co 8i 14 Co 8i 4.10 .
12 Co 8i 15 Co 8i 3.73 .
12 Co 8i 16 Co 8i 4.17 .
12 Co 8i 17 B 8f 3.64 .
12 Co 8i 18 B 8f 3.64 .
12 Co 8i 19 B 8f 2.14 .
12 Co 8i 20 B 8f 2.14 .
12 Co 8i 21 B 8f 2.14 .
12 Co 8i 22 B 8f 2.14 .
12 Co 8i 23 B 8f 3.64 .
12 Co 8i 24 B 8f 3.64 .
13 Co 8i 14 Co 8i 4.75 .
13 Co 8i 15 Co 8i 5.04 .
13 Co 8i 16 Co 8i 2.41 .
13 Co 8i 17 B 8f 2.14 .
13 Co 8i 18 B 8f 2.14 .
13 Co 8i 19 B 8f 3.64 .
13 Co 8i 20 B 8f 3.64 .
13 Co 8i 21 B 8f 3.64 .
13 Co 8i 22 B 8f 3.64 .
13 Co 8i 23 B 8f 2.14 .
13 Co 8i 24 B 8f 2.14 .
14 Co 8i 15 Co 8i 2.41 .
14 Co 8i 16 Co 8i 5.04 .
14 Co 8i 17 B 8f 3.64 .
14 Co 8i 18 B 8f 3.64 .
14 Co 8i 19 B 8f 2.14 .
14 Co 8i 20 B 8f 2.14 .
14 Co 8i 21 B 8f 2.14 .
14 Co 8i 22 B 8f 2.14 .
14 Co 8i 23 B 8f 3.64 .
14 Co 8i 24 B 8f 3.64 .
15 Co 8i 16 Co 8i 4.75 .
15 Co 8i 17 B 8f 3.64 .
15 Co 8i 18 B 8f 3.64 .
15 Co 8i 19 B 8f 2.14 .
15 Co 8i 20 B 8f 2.14 .
15 Co 8i 21 B 8f 2.14 .
15 Co 8i 22 B 8f 2.14 .
15 Co 8i 23 B 8f 3.64 .
15 Co 8i 24 B 8f 3.64 .
16 Co 8i 17 B 8f 2.14 .
16 Co 8i 18 B 8f 2.14 .
16 Co 8i 19 B 8f 3.64 .
16 Co 8i 20 B 8f 3.64 .
16 Co 8i 21 B 8f 3.64 .
16 Co 8i 22 B 8f 3.64 .
16 Co 8i 23 B 8f 2.14 .
16 Co 8i 24 B 8f 2.14 .
17 B 8f 18 B 8f 2.09 .
17 B 8f 19 B 8f 5.04 .
17 B 8f 20 B 8f 5.46 .
17 B 8f 21 B 8f 4.17 .
17 B 8f 22 B 8f 3.61 .
17 B 8f 23 B 8f 4.10 .
17 B 8f 24 B 8f 3.53 .
18 B 8f 19 B 8f 5.46 .
18 B 8f 20 B 8f 5.04 .
18 B 8f 21 B 8f 3.61 .
18 B 8f 22 B 8f 4.17 .
18 B 8f 23 B 8f 3.53 .
18 B 8f 24 B 8f 4.10 .
19 B 8f 20 B 8f 2.09 .
19 B 8f 21 B 8f 4.10 .
19 B 8f 22 B 8f 3.53 .
19 B 8f 23 B 8f 4.17 .
19 B 8f 24 B 8f 3.61 .
20 B 8f 21 B 8f 3.53 .
20 B 8f 22 B 8f 4.10 .
20 B 8f 23 B 8f 3.61 .
20 B 8f 24 B 8f 4.17 .
21 B 8f 22 B 8f 2.09 .
21 B 8f 23 B 8f 5.04 .
21 B 8f 24 B 8f 5.46 .
22 B 8f 23 B 8f 5.46 .
22 B 8f 24 B 8f 5.04 .
23 B 8f 24 B 8f 2.09 .
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) = (16, 8, 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-1221661
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