Material:

CrCoB

ID:

MMD-1878

Explore database:

Compounds with the same formula: CrCoB (1 entry found)
Compounds with the same elements: Cr-Co-B (2 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

CrCoB

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)

4.1873

b (Å)

7.0351

c (Å)

7.4033

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

218.091

Density (g/cm3)

7.415

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-288.0 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: CrCoB

1 entry found

Compounds with the same elements: Cr-Co-B

2 entries found

Binary compounds in Cr-Co system

7 entries found

Binary compounds in Cr-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

7.67 μB/cell

Averaged magnetic moment

0.32 μB/atom

Magnetic polarization, Js = μ0Ms

0.41 T (= 326.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Cr 8h 0.500000 0.337905 0.500000 0.17 . .
2 Cr 8h 0.000000 0.162095 0.500000 0.17 . .
3 Cr 8h 0.500000 0.837905 0.000000 0.17 . .
4 Cr 8h 0.000000 0.662095 0.000000 0.17 . .
5 Cr 8h 0.000000 0.337905 0.000000 0.17 . .
6 Cr 8h 0.500000 0.162095 0.000000 0.17 . .
7 Cr 8h 0.000000 0.837905 0.500000 0.17 . .
8 Cr 8h 0.500000 0.662095 0.500000 0.17 . .
9 Co 8i 0.500000 0.000000 0.668048 0.81 . .
10 Co 8i 0.000000 0.500000 0.331952 0.81 . .
11 Co 8i 0.500000 0.500000 0.168048 0.81 . .
12 Co 8i 0.000000 0.000000 0.831952 0.81 . .
13 Co 8i 0.000000 0.000000 0.168048 0.81 . .
14 Co 8i 0.500000 0.500000 0.831952 0.81 . .
15 Co 8i 0.000000 0.500000 0.668048 0.81 . .
16 Co 8i 0.500000 0.000000 0.331952 0.81 . .
17 B 8f 0.750000 0.250000 0.250000 -0.02 . .
18 B 8f 0.250000 0.250000 0.250000 -0.02 . .
19 B 8f 0.750000 0.750000 0.750000 -0.02 . .
20 B 8f 0.250000 0.750000 0.750000 -0.02 . .
21 B 8f 0.250000 0.250000 0.750000 -0.02 . .
22 B 8f 0.750000 0.250000 0.750000 -0.02 . .
23 B 8f 0.250000 0.750000 0.250000 -0.02 . .
24 B 8f 0.750000 0.750000 0.250000 -0.02 . .
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 Cr 8h 2 Cr 8h 2.43 .
1 Cr 8h 3 Cr 8h 5.11 .
1 Cr 8h 4 Cr 8h 4.83 .
1 Cr 8h 5 Cr 8h 4.25 .
1 Cr 8h 6 Cr 8h 3.90 .
1 Cr 8h 7 Cr 8h 4.09 .
1 Cr 8h 8 Cr 8h 2.28 .
1 Cr 8h 9 Co 8i 2.68 .
1 Cr 8h 10 Co 8i 2.69 .
1 Cr 8h 11 Co 8i 2.71 .
1 Cr 8h 12 Co 8i 4.01 .
1 Cr 8h 13 Co 8i 4.01 .
1 Cr 8h 14 Co 8i 2.71 .
1 Cr 8h 15 Co 8i 2.69 .
1 Cr 8h 16 Co 8i 2.68 .
1 Cr 8h 17 B 8f 2.21 .
1 Cr 8h 18 B 8f 2.21 .
1 Cr 8h 19 B 8f 3.60 .
1 Cr 8h 20 B 8f 3.60 .
1 Cr 8h 21 B 8f 2.21 .
1 Cr 8h 22 B 8f 2.21 .
1 Cr 8h 23 B 8f 3.60 .
1 Cr 8h 24 B 8f 3.60 .
2 Cr 8h 3 Cr 8h 4.83 .
2 Cr 8h 4 Cr 8h 5.11 .
2 Cr 8h 5 Cr 8h 3.90 .
2 Cr 8h 6 Cr 8h 4.25 .
2 Cr 8h 7 Cr 8h 2.28 .
2 Cr 8h 8 Cr 8h 4.09 .
2 Cr 8h 9 Co 8i 2.69 .
2 Cr 8h 10 Co 8i 2.68 .
2 Cr 8h 11 Co 8i 4.01 .
2 Cr 8h 12 Co 8i 2.71 .
2 Cr 8h 13 Co 8i 2.71 .
2 Cr 8h 14 Co 8i 4.01 .
2 Cr 8h 15 Co 8i 2.68 .
2 Cr 8h 16 Co 8i 2.69 .
2 Cr 8h 17 B 8f 2.21 .
2 Cr 8h 18 B 8f 2.21 .
2 Cr 8h 19 B 8f 3.60 .
2 Cr 8h 20 B 8f 3.60 .
2 Cr 8h 21 B 8f 2.21 .
2 Cr 8h 22 B 8f 2.21 .
2 Cr 8h 23 B 8f 3.60 .
2 Cr 8h 24 B 8f 3.60 .
3 Cr 8h 4 Cr 8h 2.43 .
3 Cr 8h 5 Cr 8h 4.09 .
3 Cr 8h 6 Cr 8h 2.28 .
3 Cr 8h 7 Cr 8h 4.25 .
3 Cr 8h 8 Cr 8h 3.90 .
3 Cr 8h 9 Co 8i 2.71 .
3 Cr 8h 10 Co 8i 4.01 .
3 Cr 8h 11 Co 8i 2.68 .
3 Cr 8h 12 Co 8i 2.69 .
3 Cr 8h 13 Co 8i 2.69 .
3 Cr 8h 14 Co 8i 2.68 .
3 Cr 8h 15 Co 8i 4.01 .
3 Cr 8h 16 Co 8i 2.71 .
3 Cr 8h 17 B 8f 3.60 .
3 Cr 8h 18 B 8f 3.60 .
3 Cr 8h 19 B 8f 2.21 .
3 Cr 8h 20 B 8f 2.21 .
3 Cr 8h 21 B 8f 3.60 .
3 Cr 8h 22 B 8f 3.60 .
3 Cr 8h 23 B 8f 2.21 .
3 Cr 8h 24 B 8f 2.21 .
4 Cr 8h 5 Cr 8h 2.28 .
4 Cr 8h 6 Cr 8h 4.09 .
4 Cr 8h 7 Cr 8h 3.90 .
4 Cr 8h 8 Cr 8h 4.25 .
4 Cr 8h 9 Co 8i 4.01 .
4 Cr 8h 10 Co 8i 2.71 .
4 Cr 8h 11 Co 8i 2.69 .
4 Cr 8h 12 Co 8i 2.68 .
4 Cr 8h 13 Co 8i 2.68 .
4 Cr 8h 14 Co 8i 2.69 .
4 Cr 8h 15 Co 8i 2.71 .
4 Cr 8h 16 Co 8i 4.01 .
4 Cr 8h 17 B 8f 3.60 .
4 Cr 8h 18 B 8f 3.60 .
4 Cr 8h 19 B 8f 2.21 .
4 Cr 8h 20 B 8f 2.21 .
4 Cr 8h 21 B 8f 3.60 .
4 Cr 8h 22 B 8f 3.60 .
4 Cr 8h 23 B 8f 2.21 .
4 Cr 8h 24 B 8f 2.21 .
5 Cr 8h 6 Cr 8h 2.43 .
5 Cr 8h 7 Cr 8h 5.11 .
5 Cr 8h 8 Cr 8h 4.83 .
5 Cr 8h 9 Co 8i 4.01 .
5 Cr 8h 10 Co 8i 2.71 .
5 Cr 8h 11 Co 8i 2.69 .
5 Cr 8h 12 Co 8i 2.68 .
5 Cr 8h 13 Co 8i 2.68 .
5 Cr 8h 14 Co 8i 2.69 .
5 Cr 8h 15 Co 8i 2.71 .
5 Cr 8h 16 Co 8i 4.01 .
5 Cr 8h 17 B 8f 2.21 .
5 Cr 8h 18 B 8f 2.21 .
5 Cr 8h 19 B 8f 3.60 .
5 Cr 8h 20 B 8f 3.60 .
5 Cr 8h 21 B 8f 2.21 .
5 Cr 8h 22 B 8f 2.21 .
5 Cr 8h 23 B 8f 3.60 .
5 Cr 8h 24 B 8f 3.60 .
6 Cr 8h 7 Cr 8h 4.83 .
6 Cr 8h 8 Cr 8h 5.11 .
6 Cr 8h 9 Co 8i 2.71 .
6 Cr 8h 10 Co 8i 4.01 .
6 Cr 8h 11 Co 8i 2.68 .
6 Cr 8h 12 Co 8i 2.69 .
6 Cr 8h 13 Co 8i 2.69 .
6 Cr 8h 14 Co 8i 2.68 .
6 Cr 8h 15 Co 8i 4.01 .
6 Cr 8h 16 Co 8i 2.71 .
6 Cr 8h 17 B 8f 2.21 .
6 Cr 8h 18 B 8f 2.21 .
6 Cr 8h 19 B 8f 3.60 .
6 Cr 8h 20 B 8f 3.60 .
6 Cr 8h 21 B 8f 2.21 .
6 Cr 8h 22 B 8f 2.21 .
6 Cr 8h 23 B 8f 3.60 .
6 Cr 8h 24 B 8f 3.60 .
7 Cr 8h 8 Cr 8h 2.43 .
7 Cr 8h 9 Co 8i 2.69 .
7 Cr 8h 10 Co 8i 2.68 .
7 Cr 8h 11 Co 8i 4.01 .
7 Cr 8h 12 Co 8i 2.71 .
7 Cr 8h 13 Co 8i 2.71 .
7 Cr 8h 14 Co 8i 4.01 .
7 Cr 8h 15 Co 8i 2.68 .
7 Cr 8h 16 Co 8i 2.69 .
7 Cr 8h 17 B 8f 3.60 .
7 Cr 8h 18 B 8f 3.60 .
7 Cr 8h 19 B 8f 2.21 .
7 Cr 8h 20 B 8f 2.21 .
7 Cr 8h 21 B 8f 3.60 .
7 Cr 8h 22 B 8f 3.60 .
7 Cr 8h 23 B 8f 2.21 .
7 Cr 8h 24 B 8f 2.21 .
8 Cr 8h 9 Co 8i 2.68 .
8 Cr 8h 10 Co 8i 2.69 .
8 Cr 8h 11 Co 8i 2.71 .
8 Cr 8h 12 Co 8i 4.01 .
8 Cr 8h 13 Co 8i 4.01 .
8 Cr 8h 14 Co 8i 2.71 .
8 Cr 8h 15 Co 8i 2.69 .
8 Cr 8h 16 Co 8i 2.68 .
8 Cr 8h 17 B 8f 3.60 .
8 Cr 8h 18 B 8f 3.60 .
8 Cr 8h 19 B 8f 2.21 .
8 Cr 8h 20 B 8f 2.21 .
8 Cr 8h 21 B 8f 3.60 .
8 Cr 8h 22 B 8f 3.60 .
8 Cr 8h 23 B 8f 2.21 .
8 Cr 8h 24 B 8f 2.21 .
9 Co 8i 10 Co 8i 4.79 .
9 Co 8i 11 Co 8i 5.11 .
9 Co 8i 12 Co 8i 2.42 .
9 Co 8i 13 Co 8i 4.25 .
9 Co 8i 14 Co 8i 3.72 .
9 Co 8i 15 Co 8i 4.09 .
9 Co 8i 16 Co 8i 2.49 .
9 Co 8i 17 B 8f 3.71 .
9 Co 8i 18 B 8f 3.71 .
9 Co 8i 19 B 8f 2.13 .
9 Co 8i 20 B 8f 2.13 .
9 Co 8i 21 B 8f 2.13 .
9 Co 8i 22 B 8f 2.13 .
9 Co 8i 23 B 8f 3.71 .
9 Co 8i 24 B 8f 3.71 .
10 Co 8i 11 Co 8i 2.42 .
10 Co 8i 12 Co 8i 5.11 .
10 Co 8i 13 Co 8i 3.72 .
10 Co 8i 14 Co 8i 4.25 .
10 Co 8i 15 Co 8i 2.49 .
10 Co 8i 16 Co 8i 4.09 .
10 Co 8i 17 B 8f 2.13 .
10 Co 8i 18 B 8f 2.13 .
10 Co 8i 19 B 8f 3.71 .
10 Co 8i 20 B 8f 3.71 .
10 Co 8i 21 B 8f 3.71 .
10 Co 8i 22 B 8f 3.71 .
10 Co 8i 23 B 8f 2.13 .
10 Co 8i 24 B 8f 2.13 .
11 Co 8i 12 Co 8i 4.79 .
11 Co 8i 13 Co 8i 4.09 .
11 Co 8i 14 Co 8i 2.49 .
11 Co 8i 15 Co 8i 4.25 .
11 Co 8i 16 Co 8i 3.72 .
11 Co 8i 17 B 8f 2.13 .
11 Co 8i 18 B 8f 2.13 .
11 Co 8i 19 B 8f 3.71 .
11 Co 8i 20 B 8f 3.71 .
11 Co 8i 21 B 8f 3.71 .
11 Co 8i 22 B 8f 3.71 .
11 Co 8i 23 B 8f 2.13 .
11 Co 8i 24 B 8f 2.13 .
12 Co 8i 13 Co 8i 2.49 .
12 Co 8i 14 Co 8i 4.09 .
12 Co 8i 15 Co 8i 3.72 .
12 Co 8i 16 Co 8i 4.25 .
12 Co 8i 17 B 8f 3.71 .
12 Co 8i 18 B 8f 3.71 .
12 Co 8i 19 B 8f 2.13 .
12 Co 8i 20 B 8f 2.13 .
12 Co 8i 21 B 8f 2.13 .
12 Co 8i 22 B 8f 2.13 .
12 Co 8i 23 B 8f 3.71 .
12 Co 8i 24 B 8f 3.71 .
13 Co 8i 14 Co 8i 4.79 .
13 Co 8i 15 Co 8i 5.11 .
13 Co 8i 16 Co 8i 2.42 .
13 Co 8i 17 B 8f 2.13 .
13 Co 8i 18 B 8f 2.13 .
13 Co 8i 19 B 8f 3.71 .
13 Co 8i 20 B 8f 3.71 .
13 Co 8i 21 B 8f 3.71 .
13 Co 8i 22 B 8f 3.71 .
13 Co 8i 23 B 8f 2.13 .
13 Co 8i 24 B 8f 2.13 .
14 Co 8i 15 Co 8i 2.42 .
14 Co 8i 16 Co 8i 5.11 .
14 Co 8i 17 B 8f 3.71 .
14 Co 8i 18 B 8f 3.71 .
14 Co 8i 19 B 8f 2.13 .
14 Co 8i 20 B 8f 2.13 .
14 Co 8i 21 B 8f 2.13 .
14 Co 8i 22 B 8f 2.13 .
14 Co 8i 23 B 8f 3.71 .
14 Co 8i 24 B 8f 3.71 .
15 Co 8i 16 Co 8i 4.79 .
15 Co 8i 17 B 8f 3.71 .
15 Co 8i 18 B 8f 3.71 .
15 Co 8i 19 B 8f 2.13 .
15 Co 8i 20 B 8f 2.13 .
15 Co 8i 21 B 8f 2.13 .
15 Co 8i 22 B 8f 2.13 .
15 Co 8i 23 B 8f 3.71 .
15 Co 8i 24 B 8f 3.71 .
16 Co 8i 17 B 8f 2.13 .
16 Co 8i 18 B 8f 2.13 .
16 Co 8i 19 B 8f 3.71 .
16 Co 8i 20 B 8f 3.71 .
16 Co 8i 21 B 8f 3.71 .
16 Co 8i 22 B 8f 3.71 .
16 Co 8i 23 B 8f 2.13 .
16 Co 8i 24 B 8f 2.13 .
17 B 8f 18 B 8f 2.09 .
17 B 8f 19 B 8f 5.11 .
17 B 8f 20 B 8f 5.52 .
17 B 8f 21 B 8f 4.25 .
17 B 8f 22 B 8f 3.70 .
17 B 8f 23 B 8f 4.09 .
17 B 8f 24 B 8f 3.52 .
18 B 8f 19 B 8f 5.52 .
18 B 8f 20 B 8f 5.11 .
18 B 8f 21 B 8f 3.70 .
18 B 8f 22 B 8f 4.25 .
18 B 8f 23 B 8f 3.52 .
18 B 8f 24 B 8f 4.09 .
19 B 8f 20 B 8f 2.09 .
19 B 8f 21 B 8f 4.09 .
19 B 8f 22 B 8f 3.52 .
19 B 8f 23 B 8f 4.25 .
19 B 8f 24 B 8f 3.70 .
20 B 8f 21 B 8f 3.52 .
20 B 8f 22 B 8f 4.09 .
20 B 8f 23 B 8f 3.70 .
20 B 8f 24 B 8f 4.25 .
21 B 8f 22 B 8f 2.09 .
21 B 8f 23 B 8f 5.11 .
21 B 8f 24 B 8f 5.52 .
22 B 8f 23 B 8f 5.52 .
22 B 8f 24 B 8f 5.11 .
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:


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) = (None, None, None) 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-1226217
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