Material:

NbCo3

ID:

MMD-1422

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

hexagonal

Space group number

186

Hermann-Mauguin

P6_3mc

Hall

P 6c -2c

Point group

6mm

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

8

Structure search

MP

Lattice parameters:

a (Å)

4.7196

b (Å)

4.7196

c (Å)

15.4717

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

298.458

Density (g/cm3)

9.003

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-114.4 meV/atom

Formation energy above hull

63.9 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

14.51 μB/cell

Averaged magnetic moment

0.60 μB/atom

Magnetic polarization, Js = μ0Ms

0.57 T (= 453.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.14 MJ/m3 (= -0.26 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.74

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Nb 2b 0.333333 0.666667 0.669109 -0.28 . .
2 Nb 2b 0.000000 0.000000 0.399838 -0.22 . .
3 Nb 2a 0.000000 0.000000 0.589813 -0.17 . .
4 Nb 2a 0.000000 0.000000 0.899838 -0.22 . .
5 Nb 2a 0.666667 0.333333 0.169109 -0.28 . .
6 Nb 2a 0.000000 0.000000 0.089813 -0.17 . .
7 Co 6c 0.499737 0.999474 0.998631 0.84 . .
8 Co 6c 0.835245 0.164755 0.750368 0.86 . .
9 Co 6c 0.666667 0.333333 0.348248 1.45 . .
10 Co 6c 0.329509 0.164755 0.750368 0.86 . .
11 Co 6c 0.164755 0.835245 0.250368 0.86 . .
12 Co 6c 0.666667 0.333333 0.872295 1.13 . .
13 Co 6c 0.670491 0.835245 0.250368 0.86 . .
14 Co 6c 0.000526 0.500263 0.998631 0.84 . .
15 Co 6c 0.835245 0.670491 0.750368 0.86 . .
16 Co 6c 0.500263 0.000526 0.498631 0.84 . .
17 Co 6c 0.333333 0.666667 0.848248 1.45 . .
18 Co 6c 0.333333 0.666667 0.123700 0.89 . .
19 Co 2b 0.164755 0.329509 0.250368 0.86 . .
20 Co 2b 0.499737 0.500263 0.998631 0.84 . .
21 Co 2b 0.666667 0.333333 0.623700 0.89 . .
22 Co 2b 0.999474 0.499737 0.498631 0.84 . .
23 Co 2b 0.333333 0.666667 0.372295 1.13 . .
24 Co 2b 0.500263 0.499737 0.498631 0.84 . .
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 2b 2 Nb 2b 4.98 .
1 Nb 2b 3 Nb 2a 2.99 .
1 Nb 2b 4 Nb 2a 4.49 .
1 Nb 2b 5 Nb 2a 8.20 .
1 Nb 2b 6 Nb 2a 7.06 .
1 Nb 2b 7 Co 6c 5.28 .
1 Nb 2b 8 Co 6c 2.67 .
1 Nb 2b 9 Co 6c 5.66 .
1 Nb 2b 10 Co 6c 2.67 .
1 Nb 2b 11 Co 6c 6.62 .
1 Nb 2b 12 Co 6c 4.16 .
1 Nb 2b 13 Co 6c 6.62 .
1 Nb 2b 14 Co 6c 5.28 .
1 Nb 2b 15 Co 6c 2.67 .
1 Nb 2b 16 Co 6c 2.97 .
1 Nb 2b 17 Co 6c 2.77 .
1 Nb 2b 18 Co 6c 7.03 .
1 Nb 2b 19 Co 2b 6.62 .
1 Nb 2b 20 Co 2b 5.28 .
1 Nb 2b 21 Co 2b 2.81 .
1 Nb 2b 22 Co 2b 2.97 .
1 Nb 2b 23 Co 2b 4.59 .
1 Nb 2b 24 Co 2b 2.97 .
2 Nb 2b 3 Nb 2a 2.94 .
2 Nb 2b 4 Nb 2a 7.74 .
2 Nb 2b 5 Nb 2a 4.49 .
2 Nb 2b 6 Nb 2a 4.80 .
2 Nb 2b 7 Co 6c 6.64 .
2 Nb 2b 8 Co 6c 5.59 .
2 Nb 2b 9 Co 6c 2.84 .
2 Nb 2b 10 Co 6c 5.59 .
2 Nb 2b 11 Co 6c 2.68 .
2 Nb 2b 12 Co 6c 7.80 .
2 Nb 2b 13 Co 6c 2.68 .
2 Nb 2b 14 Co 6c 6.64 .
2 Nb 2b 15 Co 6c 5.59 .
2 Nb 2b 16 Co 6c 2.81 .
2 Nb 2b 17 Co 6c 7.45 .
2 Nb 2b 18 Co 6c 5.07 .
2 Nb 2b 19 Co 2b 2.68 .
2 Nb 2b 20 Co 2b 6.64 .
2 Nb 2b 21 Co 2b 4.41 .
2 Nb 2b 22 Co 2b 2.81 .
2 Nb 2b 23 Co 2b 2.76 .
2 Nb 2b 24 Co 2b 2.81 .
3 Nb 2a 4 Nb 2a 4.80 .
3 Nb 2a 5 Nb 2a 7.06 .
3 Nb 2a 6 Nb 2a 7.74 .
3 Nb 2a 7 Co 6c 6.75 .
3 Nb 2a 8 Co 6c 2.83 .
3 Nb 2a 9 Co 6c 4.63 .
3 Nb 2a 10 Co 6c 2.83 .
3 Nb 2a 11 Co 6c 5.42 .
3 Nb 2a 12 Co 6c 5.15 .
3 Nb 2a 13 Co 6c 5.42 .
3 Nb 2a 14 Co 6c 6.75 .
3 Nb 2a 15 Co 6c 2.83 .
3 Nb 2a 16 Co 6c 2.75 .
3 Nb 2a 17 Co 6c 4.84 .
3 Nb 2a 18 Co 6c 7.71 .
3 Nb 2a 19 Co 2b 5.42 .
3 Nb 2a 20 Co 2b 6.75 .
3 Nb 2a 21 Co 2b 2.77 .
3 Nb 2a 22 Co 2b 2.75 .
3 Nb 2a 23 Co 2b 4.33 .
3 Nb 2a 24 Co 2b 2.75 .
4 Nb 2a 5 Nb 2a 4.98 .
4 Nb 2a 6 Nb 2a 2.94 .
4 Nb 2a 7 Co 6c 2.81 .
4 Nb 2a 8 Co 6c 2.68 .
4 Nb 2a 9 Co 6c 7.45 .
4 Nb 2a 10 Co 6c 2.68 .
4 Nb 2a 11 Co 6c 5.59 .
4 Nb 2a 12 Co 6c 2.76 .
4 Nb 2a 13 Co 6c 5.59 .
4 Nb 2a 14 Co 6c 2.81 .
4 Nb 2a 15 Co 6c 2.68 .
4 Nb 2a 16 Co 6c 6.64 .
4 Nb 2a 17 Co 6c 2.84 .
4 Nb 2a 18 Co 6c 4.41 .
4 Nb 2a 19 Co 2b 5.59 .
4 Nb 2a 20 Co 2b 2.81 .
4 Nb 2a 21 Co 2b 5.07 .
4 Nb 2a 22 Co 2b 6.64 .
4 Nb 2a 23 Co 2b 7.80 .
4 Nb 2a 24 Co 2b 6.64 .
5 Nb 2a 6 Nb 2a 2.99 .
5 Nb 2a 7 Co 6c 2.97 .
5 Nb 2a 8 Co 6c 6.62 .
5 Nb 2a 9 Co 6c 2.77 .
5 Nb 2a 10 Co 6c 6.62 .
5 Nb 2a 11 Co 6c 2.67 .
5 Nb 2a 12 Co 6c 4.59 .
5 Nb 2a 13 Co 6c 2.67 .
5 Nb 2a 14 Co 6c 2.97 .
5 Nb 2a 15 Co 6c 6.62 .
5 Nb 2a 16 Co 6c 5.28 .
5 Nb 2a 17 Co 6c 5.66 .
5 Nb 2a 18 Co 6c 2.81 .
5 Nb 2a 19 Co 2b 2.67 .
5 Nb 2a 20 Co 2b 2.97 .
5 Nb 2a 21 Co 2b 7.03 .
5 Nb 2a 22 Co 2b 5.28 .
5 Nb 2a 23 Co 2b 4.16 .
5 Nb 2a 24 Co 2b 5.28 .
6 Nb 2a 7 Co 6c 2.75 .
6 Nb 2a 8 Co 6c 5.42 .
6 Nb 2a 9 Co 6c 4.84 .
6 Nb 2a 10 Co 6c 5.42 .
6 Nb 2a 11 Co 6c 2.83 .
6 Nb 2a 12 Co 6c 4.33 .
6 Nb 2a 13 Co 6c 2.83 .
6 Nb 2a 14 Co 6c 2.75 .
6 Nb 2a 15 Co 6c 5.42 .
6 Nb 2a 16 Co 6c 6.75 .
6 Nb 2a 17 Co 6c 4.63 .
6 Nb 2a 18 Co 6c 2.77 .
6 Nb 2a 19 Co 2b 2.83 .
6 Nb 2a 20 Co 2b 2.75 .
6 Nb 2a 21 Co 2b 7.71 .
6 Nb 2a 22 Co 2b 6.75 .
6 Nb 2a 23 Co 2b 5.15 .
6 Nb 2a 24 Co 2b 6.75 .
7 Co 6c 8 Co 6c 4.08 .
7 Co 6c 9 Co 6c 5.58 .
7 Co 6c 10 Co 6c 4.08 .
7 Co 6c 11 Co 6c 4.13 .
7 Co 6c 12 Co 6c 2.38 .
7 Co 6c 13 Co 6c 4.13 .
7 Co 6c 14 Co 6c 2.36 .
7 Co 6c 15 Co 6c 4.70 .
7 Co 6c 16 Co 6c 7.74 .
7 Co 6c 17 Co 6c 2.70 .
7 Co 6c 18 Co 6c 2.37 .
7 Co 6c 19 Co 2b 4.75 .
7 Co 6c 20 Co 2b 2.36 .
7 Co 6c 21 Co 2b 5.96 .
7 Co 6c 22 Co 2b 8.09 .
7 Co 6c 23 Co 2b 5.94 .
7 Co 6c 24 Co 2b 8.09 .
8 Co 6c 9 Co 6c 6.37 .
8 Co 6c 10 Co 6c 2.33 .
8 Co 6c 11 Co 6c 8.19 .
8 Co 6c 12 Co 6c 2.34 .
8 Co 6c 13 Co 6c 7.85 .
8 Co 6c 14 Co 6c 4.08 .
8 Co 6c 15 Co 6c 2.33 .
8 Co 6c 16 Co 6c 4.13 .
8 Co 6c 17 Co 6c 2.80 .
8 Co 6c 18 Co 6c 6.24 .
8 Co 6c 19 Co 2b 7.85 .
8 Co 6c 20 Co 2b 4.70 .
8 Co 6c 21 Co 2b 2.40 .
8 Co 6c 22 Co 2b 4.13 .
8 Co 6c 23 Co 2b 6.31 .
8 Co 6c 24 Co 2b 4.75 .
9 Co 6c 10 Co 6c 6.37 .
9 Co 6c 11 Co 6c 2.80 .
9 Co 6c 12 Co 6c 7.36 .
9 Co 6c 13 Co 6c 2.80 .
9 Co 6c 14 Co 6c 5.58 .
9 Co 6c 15 Co 6c 6.37 .
9 Co 6c 16 Co 6c 2.70 .
9 Co 6c 17 Co 6c 8.20 .
9 Co 6c 18 Co 6c 4.42 .
9 Co 6c 19 Co 2b 2.80 .
9 Co 6c 20 Co 2b 5.58 .
9 Co 6c 21 Co 2b 4.26 .
9 Co 6c 22 Co 2b 2.70 .
9 Co 6c 23 Co 2b 2.75 .
9 Co 6c 24 Co 2b 2.70 .
10 Co 6c 11 Co 6c 7.85 .
10 Co 6c 12 Co 6c 2.34 .
10 Co 6c 13 Co 6c 8.19 .
10 Co 6c 14 Co 6c 4.70 .
10 Co 6c 15 Co 6c 2.33 .
10 Co 6c 16 Co 6c 4.13 .
10 Co 6c 17 Co 6c 2.80 .
10 Co 6c 18 Co 6c 6.24 .
10 Co 6c 19 Co 2b 7.85 .
10 Co 6c 20 Co 2b 4.08 .
10 Co 6c 21 Co 2b 2.40 .
10 Co 6c 22 Co 2b 4.75 .
10 Co 6c 23 Co 2b 6.31 .
10 Co 6c 24 Co 2b 4.13 .
11 Co 6c 12 Co 6c 6.31 .
11 Co 6c 13 Co 6c 2.33 .
11 Co 6c 14 Co 6c 4.13 .
11 Co 6c 15 Co 6c 7.85 .
11 Co 6c 16 Co 6c 4.08 .
11 Co 6c 17 Co 6c 6.37 .
11 Co 6c 18 Co 6c 2.40 .
11 Co 6c 19 Co 2b 2.33 .
11 Co 6c 20 Co 2b 4.75 .
11 Co 6c 21 Co 2b 6.24 .
11 Co 6c 22 Co 2b 4.08 .
11 Co 6c 23 Co 2b 2.34 .
11 Co 6c 24 Co 2b 4.70 .
12 Co 6c 13 Co 6c 6.31 .
12 Co 6c 14 Co 6c 2.38 .
12 Co 6c 15 Co 6c 2.34 .
12 Co 6c 16 Co 6c 5.94 .
12 Co 6c 17 Co 6c 2.75 .
12 Co 6c 18 Co 6c 4.75 .
12 Co 6c 19 Co 2b 6.31 .
12 Co 6c 20 Co 2b 2.38 .
12 Co 6c 21 Co 2b 3.85 .
12 Co 6c 22 Co 2b 5.94 .
12 Co 6c 23 Co 2b 8.20 .
12 Co 6c 24 Co 2b 5.94 .
13 Co 6c 14 Co 6c 4.75 .
13 Co 6c 15 Co 6c 7.85 .
13 Co 6c 16 Co 6c 4.08 .
13 Co 6c 17 Co 6c 6.37 .
13 Co 6c 18 Co 6c 2.40 .
13 Co 6c 19 Co 2b 2.33 .
13 Co 6c 20 Co 2b 4.13 .
13 Co 6c 21 Co 2b 6.24 .
13 Co 6c 22 Co 2b 4.70 .
13 Co 6c 23 Co 2b 2.34 .
13 Co 6c 24 Co 2b 4.08 .
14 Co 6c 15 Co 6c 4.08 .
14 Co 6c 16 Co 6c 8.09 .
14 Co 6c 17 Co 6c 2.70 .
14 Co 6c 18 Co 6c 2.37 .
14 Co 6c 19 Co 2b 4.13 .
14 Co 6c 20 Co 2b 2.36 .
14 Co 6c 21 Co 2b 5.96 .
14 Co 6c 22 Co 2b 7.74 .
14 Co 6c 23 Co 2b 5.94 .
14 Co 6c 24 Co 2b 8.09 .
15 Co 6c 16 Co 6c 4.75 .
15 Co 6c 17 Co 6c 2.80 .
15 Co 6c 18 Co 6c 6.24 .
15 Co 6c 19 Co 2b 8.19 .
15 Co 6c 20 Co 2b 4.08 .
15 Co 6c 21 Co 2b 2.40 .
15 Co 6c 22 Co 2b 4.13 .
15 Co 6c 23 Co 2b 6.31 .
15 Co 6c 24 Co 2b 4.13 .
16 Co 6c 17 Co 6c 5.58 .
16 Co 6c 18 Co 6c 5.96 .
16 Co 6c 19 Co 2b 4.70 .
16 Co 6c 20 Co 2b 8.09 .
16 Co 6c 21 Co 2b 2.37 .
16 Co 6c 22 Co 2b 2.36 .
16 Co 6c 23 Co 2b 2.38 .
16 Co 6c 24 Co 2b 2.36 .
17 Co 6c 18 Co 6c 4.26 .
17 Co 6c 19 Co 2b 6.37 .
17 Co 6c 20 Co 2b 2.70 .
17 Co 6c 21 Co 2b 4.42 .
17 Co 6c 22 Co 2b 5.58 .
17 Co 6c 23 Co 2b 7.36 .
17 Co 6c 24 Co 2b 5.58 .
18 Co 6c 19 Co 2b 2.40 .
18 Co 6c 20 Co 2b 2.37 .
18 Co 6c 21 Co 2b 8.20 .
18 Co 6c 22 Co 2b 5.96 .
18 Co 6c 23 Co 2b 3.85 .
18 Co 6c 24 Co 2b 5.96 .
19 Co 2b 20 Co 2b 4.13 .
19 Co 2b 21 Co 2b 6.24 .
19 Co 2b 22 Co 2b 4.08 .
19 Co 2b 23 Co 2b 2.34 .
19 Co 2b 24 Co 2b 4.08 .
20 Co 2b 21 Co 2b 5.96 .
20 Co 2b 22 Co 2b 8.09 .
20 Co 2b 23 Co 2b 5.94 .
20 Co 2b 24 Co 2b 7.74 .
21 Co 2b 22 Co 2b 2.37 .
21 Co 2b 23 Co 2b 4.75 .
21 Co 2b 24 Co 2b 2.37 .
22 Co 2b 23 Co 2b 2.38 .
22 Co 2b 24 Co 2b 2.36 .
23 Co 2b 24 Co 2b 2.38 .
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, 16, 4) 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-570557
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