Material:

NbCo3

ID:

MMD-1353

Explore database:

Compounds with the same formula: NbCo3 (4 entries found)
Compounds with the same elements: Nb-Co (8 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

trigonal

Space group number

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

NbCo3

The number of formula units per unit cell

6

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

4.7346

b (Å)

4.7346

c (Å)

15.4636

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

300.203

Density (g/cm3)

8.951

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-101.2 meV/atom

Formation energy above hull

77.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NbCo3

4 entries found

Compounds with the same elements: Nb-Co

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.89 μB/cell

Averaged magnetic moment

0.54 μB/atom

Magnetic polarization, Js = μ0Ms

0.50 T (= 397.9 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 Nb 2c 0.000000 0.000000 0.908307 0.02 . .
2 Nb 2c 0.000000 0.000000 0.091693 0.02 . .
3 Nb 2d 0.333333 0.666667 0.649216 -0.28 . .
4 Nb 2d 0.666667 0.333333 0.350784 -0.28 . .
5 Nb 2d 0.666667 0.333333 0.160552 -0.08 . .
6 Nb 2d 0.333333 0.666667 0.839448 -0.08 . .
7 Co 6i 0.162985 0.837015 0.252853 0.77 . .
8 Co 6i 0.162985 0.325970 0.252853 0.77 . .
9 Co 6i 0.674030 0.837015 0.252853 0.77 . .
10 Co 6i 0.837015 0.162985 0.747147 0.77 . .
11 Co 6i 0.837015 0.674030 0.747147 0.77 . .
12 Co 6i 0.325970 0.162985 0.747147 0.77 . .
13 Co 3f 0.500000 0.500000 0.500000 1.46 . .
14 Co 3f 0.500000 0.000000 0.500000 1.46 . .
15 Co 3f 0.000000 0.500000 0.500000 1.46 . .
16 Co 3e 0.500000 0.500000 0.000000 -0.10 . .
17 Co 3e 0.500000 0.000000 0.000000 -0.10 . .
18 Co 3e 0.000000 0.500000 0.000000 -0.10 . .
19 Co 2d 0.333333 0.666667 0.374979 1.30 . .
20 Co 2d 0.666667 0.333333 0.625021 1.30 . .
21 Co 2d 0.666667 0.333333 0.872384 -0.05 . .
22 Co 2d 0.333333 0.666667 0.127616 -0.05 . .
23 Co 2c 0.000000 0.000000 0.412816 1.61 . .
24 Co 2c 0.000000 0.000000 0.587184 1.61 . .
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 Nb 2c 2 Nb 2c 2.84 .
1 Nb 2c 3 Nb 2d 4.85 .
1 Nb 2c 4 Nb 2d 7.37 .
1 Nb 2c 5 Nb 2d 4.76 .
1 Nb 2c 6 Nb 2d 2.93 .
1 Nb 2c 7 Co 6i 5.49 .
1 Nb 2c 8 Co 6i 5.49 .
1 Nb 2c 9 Co 6i 5.49 .
1 Nb 2c 10 Co 6i 2.83 .
1 Nb 2c 11 Co 6i 2.83 .
1 Nb 2c 12 Co 6i 2.83 .
1 Nb 2c 13 Co 3f 6.74 .
1 Nb 2c 14 Co 3f 6.74 .
1 Nb 2c 15 Co 3f 6.74 .
1 Nb 2c 16 Co 3e 2.76 .
1 Nb 2c 17 Co 3e 2.76 .
1 Nb 2c 18 Co 3e 2.76 .
1 Nb 2c 19 Co 2d 7.72 .
1 Nb 2c 20 Co 2d 5.16 .
1 Nb 2c 21 Co 2d 2.79 .
1 Nb 2c 22 Co 2d 4.36 .
1 Nb 2c 23 Co 2c 7.66 .
1 Nb 2c 24 Co 2c 4.97 .
2 Nb 2c 3 Nb 2d 7.37 .
2 Nb 2c 4 Nb 2d 4.85 .
2 Nb 2c 5 Nb 2d 2.93 .
2 Nb 2c 6 Nb 2d 4.76 .
2 Nb 2c 7 Co 6i 2.83 .
2 Nb 2c 8 Co 6i 2.83 .
2 Nb 2c 9 Co 6i 2.83 .
2 Nb 2c 10 Co 6i 5.49 .
2 Nb 2c 11 Co 6i 5.49 .
2 Nb 2c 12 Co 6i 5.49 .
2 Nb 2c 13 Co 3f 6.74 .
2 Nb 2c 14 Co 3f 6.74 .
2 Nb 2c 15 Co 3f 6.74 .
2 Nb 2c 16 Co 3e 2.76 .
2 Nb 2c 17 Co 3e 2.76 .
2 Nb 2c 18 Co 3e 2.76 .
2 Nb 2c 19 Co 2d 5.16 .
2 Nb 2c 20 Co 2d 7.72 .
2 Nb 2c 21 Co 2d 4.36 .
2 Nb 2c 22 Co 2d 2.79 .
2 Nb 2c 23 Co 2c 4.97 .
2 Nb 2c 24 Co 2c 7.66 .
3 Nb 2d 4 Nb 2d 5.36 .
3 Nb 2d 5 Nb 2d 8.04 .
3 Nb 2d 6 Nb 2d 2.94 .
3 Nb 2d 7 Co 6i 6.29 .
3 Nb 2d 8 Co 6i 6.29 .
3 Nb 2d 9 Co 6i 6.29 .
3 Nb 2d 10 Co 6i 2.81 .
3 Nb 2d 11 Co 6i 2.81 .
3 Nb 2d 12 Co 6i 2.81 .
3 Nb 2d 13 Co 3f 2.68 .
3 Nb 2d 14 Co 3f 2.68 .
3 Nb 2d 15 Co 3f 2.68 .
3 Nb 2d 16 Co 3e 5.59 .
3 Nb 2d 17 Co 3e 5.59 .
3 Nb 2d 18 Co 3e 5.59 .
3 Nb 2d 19 Co 2d 4.24 .
3 Nb 2d 20 Co 2d 2.76 .
3 Nb 2d 21 Co 2d 4.40 .
3 Nb 2d 22 Co 2d 7.40 .
3 Nb 2d 23 Co 2c 4.56 .
3 Nb 2d 24 Co 2c 2.90 .
4 Nb 2d 5 Nb 2d 2.94 .
4 Nb 2d 6 Nb 2d 8.04 .
4 Nb 2d 7 Co 6i 2.81 .
4 Nb 2d 8 Co 6i 2.81 .
4 Nb 2d 9 Co 6i 2.81 .
4 Nb 2d 10 Co 6i 6.29 .
4 Nb 2d 11 Co 6i 6.29 .
4 Nb 2d 12 Co 6i 6.29 .
4 Nb 2d 13 Co 3f 2.68 .
4 Nb 2d 14 Co 3f 2.68 .
4 Nb 2d 15 Co 3f 2.68 .
4 Nb 2d 16 Co 3e 5.59 .
4 Nb 2d 17 Co 3e 5.59 .
4 Nb 2d 18 Co 3e 5.59 .
4 Nb 2d 19 Co 2d 2.76 .
4 Nb 2d 20 Co 2d 4.24 .
4 Nb 2d 21 Co 2d 7.40 .
4 Nb 2d 22 Co 2d 4.40 .
4 Nb 2d 23 Co 2c 2.90 .
4 Nb 2d 24 Co 2c 4.56 .
5 Nb 2d 6 Nb 2d 5.67 .
5 Nb 2d 7 Co 6i 2.76 .
5 Nb 2d 8 Co 6i 2.76 .
5 Nb 2d 9 Co 6i 2.76 .
5 Nb 2d 10 Co 6i 6.54 .
5 Nb 2d 11 Co 6i 6.54 .
5 Nb 2d 12 Co 6i 6.54 .
5 Nb 2d 13 Co 3f 5.42 .
5 Nb 2d 14 Co 3f 5.42 .
5 Nb 2d 15 Co 3f 5.42 .
5 Nb 2d 16 Co 3e 2.83 .
5 Nb 2d 17 Co 3e 2.83 .
5 Nb 2d 18 Co 3e 2.83 .
5 Nb 2d 19 Co 2d 4.30 .
5 Nb 2d 20 Co 2d 7.18 .
5 Nb 2d 21 Co 2d 4.46 .
5 Nb 2d 22 Co 2d 2.78 .
5 Nb 2d 23 Co 2c 4.76 .
5 Nb 2d 24 Co 2c 7.14 .
6 Nb 2d 7 Co 6i 6.54 .
6 Nb 2d 8 Co 6i 6.54 .
6 Nb 2d 9 Co 6i 6.54 .
6 Nb 2d 10 Co 6i 2.76 .
6 Nb 2d 11 Co 6i 2.76 .
6 Nb 2d 12 Co 6i 2.76 .
6 Nb 2d 13 Co 3f 5.42 .
6 Nb 2d 14 Co 3f 5.42 .
6 Nb 2d 15 Co 3f 5.42 .
6 Nb 2d 16 Co 3e 2.83 .
6 Nb 2d 17 Co 3e 2.83 .
6 Nb 2d 18 Co 3e 2.83 .
6 Nb 2d 19 Co 2d 7.18 .
6 Nb 2d 20 Co 2d 4.30 .
6 Nb 2d 21 Co 2d 2.78 .
6 Nb 2d 22 Co 2d 4.46 .
6 Nb 2d 23 Co 2c 7.14 .
6 Nb 2d 24 Co 2c 4.76 .
7 Co 6i 8 Co 6i 2.32 .
7 Co 6i 9 Co 6i 2.32 .
7 Co 6i 10 Co 6i 8.10 .
7 Co 6i 11 Co 6i 7.76 .
7 Co 6i 12 Co 6i 7.76 .
7 Co 6i 13 Co 3f 4.69 .
7 Co 6i 14 Co 3f 4.06 .
7 Co 6i 15 Co 3f 4.06 .
7 Co 6i 16 Co 3e 4.76 .
7 Co 6i 17 Co 3e 4.15 .
7 Co 6i 18 Co 3e 4.15 .
7 Co 6i 19 Co 2d 2.35 .
7 Co 6i 20 Co 2d 6.22 .
7 Co 6i 21 Co 2d 6.34 .
7 Co 6i 22 Co 2d 2.39 .
7 Co 6i 23 Co 2c 2.81 .
7 Co 6i 24 Co 2c 5.34 .
8 Co 6i 9 Co 6i 2.32 .
8 Co 6i 10 Co 6i 7.76 .
8 Co 6i 11 Co 6i 8.10 .
8 Co 6i 12 Co 6i 7.76 .
8 Co 6i 13 Co 3f 4.06 .
8 Co 6i 14 Co 3f 4.69 .
8 Co 6i 15 Co 3f 4.06 .
8 Co 6i 16 Co 3e 4.15 .
8 Co 6i 17 Co 3e 4.76 .
8 Co 6i 18 Co 3e 4.15 .
8 Co 6i 19 Co 2d 2.35 .
8 Co 6i 20 Co 2d 6.22 .
8 Co 6i 21 Co 2d 6.34 .
8 Co 6i 22 Co 2d 2.39 .
8 Co 6i 23 Co 2c 2.81 .
8 Co 6i 24 Co 2c 5.34 .
9 Co 6i 10 Co 6i 7.76 .
9 Co 6i 11 Co 6i 7.76 .
9 Co 6i 12 Co 6i 8.10 .
9 Co 6i 13 Co 3f 4.06 .
9 Co 6i 14 Co 3f 4.06 .
9 Co 6i 15 Co 3f 4.69 .
9 Co 6i 16 Co 3e 4.15 .
9 Co 6i 17 Co 3e 4.15 .
9 Co 6i 18 Co 3e 4.76 .
9 Co 6i 19 Co 2d 2.35 .
9 Co 6i 20 Co 2d 6.22 .
9 Co 6i 21 Co 2d 6.34 .
9 Co 6i 22 Co 2d 2.39 .
9 Co 6i 23 Co 2c 2.81 .
9 Co 6i 24 Co 2c 5.34 .
10 Co 6i 11 Co 6i 2.32 .
10 Co 6i 12 Co 6i 2.32 .
10 Co 6i 13 Co 3f 4.69 .
10 Co 6i 14 Co 3f 4.06 .
10 Co 6i 15 Co 3f 4.06 .
10 Co 6i 16 Co 3e 4.76 .
10 Co 6i 17 Co 3e 4.15 .
10 Co 6i 18 Co 3e 4.15 .
10 Co 6i 19 Co 2d 6.22 .
10 Co 6i 20 Co 2d 2.35 .
10 Co 6i 21 Co 2d 2.39 .
10 Co 6i 22 Co 2d 6.34 .
10 Co 6i 23 Co 2c 5.34 .
10 Co 6i 24 Co 2c 2.81 .
11 Co 6i 12 Co 6i 2.32 .
11 Co 6i 13 Co 3f 4.06 .
11 Co 6i 14 Co 3f 4.69 .
11 Co 6i 15 Co 3f 4.06 .
11 Co 6i 16 Co 3e 4.15 .
11 Co 6i 17 Co 3e 4.76 .
11 Co 6i 18 Co 3e 4.15 .
11 Co 6i 19 Co 2d 6.22 .
11 Co 6i 20 Co 2d 2.35 .
11 Co 6i 21 Co 2d 2.39 .
11 Co 6i 22 Co 2d 6.34 .
11 Co 6i 23 Co 2c 5.34 .
11 Co 6i 24 Co 2c 2.81 .
12 Co 6i 13 Co 3f 4.06 .
12 Co 6i 14 Co 3f 4.06 .
12 Co 6i 15 Co 3f 4.69 .
12 Co 6i 16 Co 3e 4.15 .
12 Co 6i 17 Co 3e 4.15 .
12 Co 6i 18 Co 3e 4.76 .
12 Co 6i 19 Co 2d 6.22 .
12 Co 6i 20 Co 2d 2.35 .
12 Co 6i 21 Co 2d 2.39 .
12 Co 6i 22 Co 2d 6.34 .
12 Co 6i 23 Co 2c 5.34 .
12 Co 6i 24 Co 2c 2.81 .
13 Co 3f 14 Co 3f 2.37 .
13 Co 3f 15 Co 3f 2.37 .
13 Co 3f 16 Co 3e 7.73 .
13 Co 3f 17 Co 3e 8.09 .
13 Co 3f 18 Co 3e 8.09 .
13 Co 3f 19 Co 2d 2.37 .
13 Co 3f 20 Co 2d 2.37 .
13 Co 3f 21 Co 2d 5.92 .
13 Co 3f 22 Co 2d 5.92 .
13 Co 3f 23 Co 2c 2.72 .
13 Co 3f 24 Co 2c 2.72 .
14 Co 3f 15 Co 3f 2.37 .
14 Co 3f 16 Co 3e 8.09 .
14 Co 3f 17 Co 3e 7.73 .
14 Co 3f 18 Co 3e 8.09 .
14 Co 3f 19 Co 2d 2.37 .
14 Co 3f 20 Co 2d 2.37 .
14 Co 3f 21 Co 2d 5.92 .
14 Co 3f 22 Co 2d 5.92 .
14 Co 3f 23 Co 2c 2.72 .
14 Co 3f 24 Co 2c 2.72 .
15 Co 3f 16 Co 3e 8.09 .
15 Co 3f 17 Co 3e 8.09 .
15 Co 3f 18 Co 3e 7.73 .
15 Co 3f 19 Co 2d 2.37 .
15 Co 3f 20 Co 2d 2.37 .
15 Co 3f 21 Co 2d 5.92 .
15 Co 3f 22 Co 2d 5.92 .
15 Co 3f 23 Co 2c 2.72 .
15 Co 3f 24 Co 2c 2.72 .
16 Co 3e 17 Co 3e 2.37 .
16 Co 3e 18 Co 3e 2.37 .
16 Co 3e 19 Co 2d 5.96 .
16 Co 3e 20 Co 2d 5.96 .
16 Co 3e 21 Co 2d 2.40 .
16 Co 3e 22 Co 2d 2.40 .
16 Co 3e 23 Co 2c 6.81 .
16 Co 3e 24 Co 2c 6.81 .
17 Co 3e 18 Co 3e 2.37 .
17 Co 3e 19 Co 2d 5.96 .
17 Co 3e 20 Co 2d 5.96 .
17 Co 3e 21 Co 2d 2.40 .
17 Co 3e 22 Co 2d 2.40 .
17 Co 3e 23 Co 2c 6.81 .
17 Co 3e 24 Co 2c 6.81 .
18 Co 3e 19 Co 2d 5.96 .
18 Co 3e 20 Co 2d 5.96 .
18 Co 3e 21 Co 2d 2.40 .
18 Co 3e 22 Co 2d 2.40 .
18 Co 3e 23 Co 2c 6.81 .
18 Co 3e 24 Co 2c 6.81 .
19 Co 2d 20 Co 2d 4.74 .
19 Co 2d 21 Co 2d 8.16 .
19 Co 2d 22 Co 2d 3.83 .
19 Co 2d 23 Co 2c 2.80 .
19 Co 2d 24 Co 2c 4.27 .
20 Co 2d 21 Co 2d 3.83 .
20 Co 2d 22 Co 2d 8.16 .
20 Co 2d 23 Co 2c 4.27 .
20 Co 2d 24 Co 2c 2.80 .
21 Co 2d 22 Co 2d 4.80 .
21 Co 2d 23 Co 2c 7.61 .
21 Co 2d 24 Co 2c 5.19 .
22 Co 2d 23 Co 2c 5.19 .
22 Co 2d 24 Co 2c 7.61 .
23 Co 2c 24 Co 2c 2.70 .
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) = (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-1220660
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