Material:

NbCo2

ID:

MMD-1337

Explore database:

Compounds with the same formula: NbCo2 (2 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

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

NbCo2

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

5

Structure search

MP

Lattice parameters:

a (Å)

4.7771

b (Å)

4.7771

c (Å)

15.5897

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

308.102

Density (g/cm3)

9.088

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-168.8 meV/atom

Formation energy above hull

12.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NbCo2

2 entries found

Compounds with the same elements: Nb-Co

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.16 μB/cell

Averaged magnetic moment

0.21 μB/atom

Magnetic polarization, Js = μ0Ms

0.20 T (= 159.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.02 MJ/m3 (= -0.03 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.80

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Nb 4e 0.000000 0.000000 0.406987 -0.01 . .
2 Nb 4e 0.000000 0.000000 0.593013 -0.01 . .
3 Nb 4e 0.000000 0.000000 0.906987 -0.01 . .
4 Nb 4e 0.000000 0.000000 0.093013 -0.01 . .
5 Nb 4f 0.333333 0.666667 0.656093 -0.05 . .
6 Nb 4f 0.666667 0.333333 0.343907 -0.05 . .
7 Nb 4f 0.666667 0.333333 0.156093 -0.05 . .
8 Nb 4f 0.333333 0.666667 0.843907 -0.05 . .
9 Co 4f 0.333333 0.666667 0.374568 0.43 . .
10 Co 4f 0.666667 0.333333 0.625432 0.43 . .
11 Co 4f 0.666667 0.333333 0.874568 0.43 . .
12 Co 4f 0.333333 0.666667 0.125432 0.43 . .
13 Co 6g 0.500000 0.500000 0.500000 0.27 . .
14 Co 6g 0.500000 0.000000 0.500000 0.27 . .
15 Co 6g 0.000000 0.500000 0.500000 0.27 . .
16 Co 6g 0.500000 0.500000 0.000000 0.27 . .
17 Co 6g 0.500000 0.000000 0.000000 0.27 . .
18 Co 6g 0.000000 0.500000 0.000000 0.27 . .
19 Co 6h 0.165551 0.834449 0.250000 0.38 . .
20 Co 6h 0.165551 0.331102 0.250000 0.38 . .
21 Co 6h 0.668898 0.834449 0.250000 0.38 . .
22 Co 6h 0.834449 0.165551 0.750000 0.38 . .
23 Co 6h 0.834449 0.668898 0.750000 0.38 . .
24 Co 6h 0.331102 0.165551 0.750000 0.38 . .
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 4e 2 Nb 4e 2.90 .
1 Nb 4e 3 Nb 4e 7.79 .
1 Nb 4e 4 Nb 4e 4.89 .
1 Nb 4e 5 Nb 4f 4.76 .
1 Nb 4e 6 Nb 4f 2.93 .
1 Nb 4e 7 Nb 4f 4.79 .
1 Nb 4e 8 Nb 4f 7.35 .
1 Nb 4e 9 Co 4f 2.80 .
1 Nb 4e 10 Co 4f 4.38 .
1 Nb 4e 11 Co 4f 7.79 .
1 Nb 4e 12 Co 4f 5.18 .
1 Nb 4e 13 Co 6g 2.79 .
1 Nb 4e 14 Co 6g 2.79 .
1 Nb 4e 15 Co 6g 2.79 .
1 Nb 4e 16 Co 6g 6.78 .
1 Nb 4e 17 Co 6g 6.78 .
1 Nb 4e 18 Co 6g 6.78 .
1 Nb 4e 19 Co 6h 2.80 .
1 Nb 4e 20 Co 6h 2.80 .
1 Nb 4e 21 Co 6h 2.80 .
1 Nb 4e 22 Co 6h 5.52 .
1 Nb 4e 23 Co 6h 5.52 .
1 Nb 4e 24 Co 6h 5.52 .
2 Nb 4e 3 Nb 4e 4.89 .
2 Nb 4e 4 Nb 4e 7.79 .
2 Nb 4e 5 Nb 4f 2.93 .
2 Nb 4e 6 Nb 4f 4.76 .
2 Nb 4e 7 Nb 4f 7.35 .
2 Nb 4e 8 Nb 4f 4.79 .
2 Nb 4e 9 Co 4f 4.38 .
2 Nb 4e 10 Co 4f 2.80 .
2 Nb 4e 11 Co 4f 5.18 .
2 Nb 4e 12 Co 4f 7.79 .
2 Nb 4e 13 Co 6g 2.79 .
2 Nb 4e 14 Co 6g 2.79 .
2 Nb 4e 15 Co 6g 2.79 .
2 Nb 4e 16 Co 6g 6.78 .
2 Nb 4e 17 Co 6g 6.78 .
2 Nb 4e 18 Co 6g 6.78 .
2 Nb 4e 19 Co 6h 5.52 .
2 Nb 4e 20 Co 6h 5.52 .
2 Nb 4e 21 Co 6h 5.52 .
2 Nb 4e 22 Co 6h 2.80 .
2 Nb 4e 23 Co 6h 2.80 .
2 Nb 4e 24 Co 6h 2.80 .
3 Nb 4e 4 Nb 4e 2.90 .
3 Nb 4e 5 Nb 4f 4.79 .
3 Nb 4e 6 Nb 4f 7.35 .
3 Nb 4e 7 Nb 4f 4.76 .
3 Nb 4e 8 Nb 4f 2.93 .
3 Nb 4e 9 Co 4f 7.79 .
3 Nb 4e 10 Co 4f 5.18 .
3 Nb 4e 11 Co 4f 2.80 .
3 Nb 4e 12 Co 4f 4.38 .
3 Nb 4e 13 Co 6g 6.78 .
3 Nb 4e 14 Co 6g 6.78 .
3 Nb 4e 15 Co 6g 6.78 .
3 Nb 4e 16 Co 6g 2.79 .
3 Nb 4e 17 Co 6g 2.79 .
3 Nb 4e 18 Co 6g 2.79 .
3 Nb 4e 19 Co 6h 5.52 .
3 Nb 4e 20 Co 6h 5.52 .
3 Nb 4e 21 Co 6h 5.52 .
3 Nb 4e 22 Co 6h 2.80 .
3 Nb 4e 23 Co 6h 2.80 .
3 Nb 4e 24 Co 6h 2.80 .
4 Nb 4e 5 Nb 4f 7.35 .
4 Nb 4e 6 Nb 4f 4.79 .
4 Nb 4e 7 Nb 4f 2.93 .
4 Nb 4e 8 Nb 4f 4.76 .
4 Nb 4e 9 Co 4f 5.18 .
4 Nb 4e 10 Co 4f 7.79 .
4 Nb 4e 11 Co 4f 4.38 .
4 Nb 4e 12 Co 4f 2.80 .
4 Nb 4e 13 Co 6g 6.78 .
4 Nb 4e 14 Co 6g 6.78 .
4 Nb 4e 15 Co 6g 6.78 .
4 Nb 4e 16 Co 6g 2.79 .
4 Nb 4e 17 Co 6g 2.79 .
4 Nb 4e 18 Co 6g 2.79 .
4 Nb 4e 19 Co 6h 2.80 .
4 Nb 4e 20 Co 6h 2.80 .
4 Nb 4e 21 Co 6h 2.80 .
4 Nb 4e 22 Co 6h 5.52 .
4 Nb 4e 23 Co 6h 5.52 .
4 Nb 4e 24 Co 6h 5.52 .
5 Nb 4f 6 Nb 4f 5.59 .
5 Nb 4f 7 Nb 4f 8.27 .
5 Nb 4f 8 Nb 4f 2.93 .
5 Nb 4f 9 Co 4f 4.39 .
5 Nb 4f 10 Co 4f 2.80 .
5 Nb 4f 11 Co 4f 4.38 .
5 Nb 4f 12 Co 4f 7.32 .
5 Nb 4f 13 Co 6g 2.80 .
5 Nb 4f 14 Co 6g 2.80 .
5 Nb 4f 15 Co 6g 2.80 .
5 Nb 4f 16 Co 6g 5.54 .
5 Nb 4f 17 Co 6g 5.54 .
5 Nb 4f 18 Co 6g 5.54 .
5 Nb 4f 19 Co 6h 6.48 .
5 Nb 4f 20 Co 6h 6.48 .
5 Nb 4f 21 Co 6h 6.48 .
5 Nb 4f 22 Co 6h 2.80 .
5 Nb 4f 23 Co 6h 2.80 .
5 Nb 4f 24 Co 6h 2.80 .
6 Nb 4f 7 Nb 4f 2.93 .
6 Nb 4f 8 Nb 4f 8.27 .
6 Nb 4f 9 Co 4f 2.80 .
6 Nb 4f 10 Co 4f 4.39 .
6 Nb 4f 11 Co 4f 7.32 .
6 Nb 4f 12 Co 4f 4.38 .
6 Nb 4f 13 Co 6g 2.80 .
6 Nb 4f 14 Co 6g 2.80 .
6 Nb 4f 15 Co 6g 2.80 .
6 Nb 4f 16 Co 6g 5.54 .
6 Nb 4f 17 Co 6g 5.54 .
6 Nb 4f 18 Co 6g 5.54 .
6 Nb 4f 19 Co 6h 2.80 .
6 Nb 4f 20 Co 6h 2.80 .
6 Nb 4f 21 Co 6h 2.80 .
6 Nb 4f 22 Co 6h 6.48 .
6 Nb 4f 23 Co 6h 6.48 .
6 Nb 4f 24 Co 6h 6.48 .
7 Nb 4f 8 Nb 4f 5.59 .
7 Nb 4f 9 Co 4f 4.38 .
7 Nb 4f 10 Co 4f 7.32 .
7 Nb 4f 11 Co 4f 4.39 .
7 Nb 4f 12 Co 4f 2.80 .
7 Nb 4f 13 Co 6g 5.54 .
7 Nb 4f 14 Co 6g 5.54 .
7 Nb 4f 15 Co 6g 5.54 .
7 Nb 4f 16 Co 6g 2.80 .
7 Nb 4f 17 Co 6g 2.80 .
7 Nb 4f 18 Co 6g 2.80 .
7 Nb 4f 19 Co 6h 2.80 .
7 Nb 4f 20 Co 6h 2.80 .
7 Nb 4f 21 Co 6h 2.80 .
7 Nb 4f 22 Co 6h 6.48 .
7 Nb 4f 23 Co 6h 6.48 .
7 Nb 4f 24 Co 6h 6.48 .
8 Nb 4f 9 Co 4f 7.32 .
8 Nb 4f 10 Co 4f 4.38 .
8 Nb 4f 11 Co 4f 2.80 .
8 Nb 4f 12 Co 4f 4.39 .
8 Nb 4f 13 Co 6g 5.54 .
8 Nb 4f 14 Co 6g 5.54 .
8 Nb 4f 15 Co 6g 5.54 .
8 Nb 4f 16 Co 6g 2.80 .
8 Nb 4f 17 Co 6g 2.80 .
8 Nb 4f 18 Co 6g 2.80 .
8 Nb 4f 19 Co 6h 6.48 .
8 Nb 4f 20 Co 6h 6.48 .
8 Nb 4f 21 Co 6h 6.48 .
8 Nb 4f 22 Co 6h 2.80 .
8 Nb 4f 23 Co 6h 2.80 .
8 Nb 4f 24 Co 6h 2.80 .
9 Co 4f 10 Co 4f 4.79 .
9 Co 4f 11 Co 4f 8.27 .
9 Co 4f 12 Co 4f 3.88 .
9 Co 4f 13 Co 6g 2.39 .
9 Co 4f 14 Co 6g 2.39 .
9 Co 4f 15 Co 6g 2.39 .
9 Co 4f 16 Co 6g 6.00 .
9 Co 4f 17 Co 6g 6.00 .
9 Co 4f 18 Co 6g 6.00 .
9 Co 4f 19 Co 6h 2.39 .
9 Co 4f 20 Co 6h 2.39 .
9 Co 4f 21 Co 6h 2.39 .
9 Co 4f 22 Co 6h 6.32 .
9 Co 4f 23 Co 6h 6.32 .
9 Co 4f 24 Co 6h 6.32 .
10 Co 4f 11 Co 4f 3.88 .
10 Co 4f 12 Co 4f 8.27 .
10 Co 4f 13 Co 6g 2.39 .
10 Co 4f 14 Co 6g 2.39 .
10 Co 4f 15 Co 6g 2.39 .
10 Co 4f 16 Co 6g 6.00 .
10 Co 4f 17 Co 6g 6.00 .
10 Co 4f 18 Co 6g 6.00 .
10 Co 4f 19 Co 6h 6.32 .
10 Co 4f 20 Co 6h 6.32 .
10 Co 4f 21 Co 6h 6.32 .
10 Co 4f 22 Co 6h 2.39 .
10 Co 4f 23 Co 6h 2.39 .
10 Co 4f 24 Co 6h 2.39 .
11 Co 4f 12 Co 4f 4.79 .
11 Co 4f 13 Co 6g 6.00 .
11 Co 4f 14 Co 6g 6.00 .
11 Co 4f 15 Co 6g 6.00 .
11 Co 4f 16 Co 6g 2.39 .
11 Co 4f 17 Co 6g 2.39 .
11 Co 4f 18 Co 6g 2.39 .
11 Co 4f 19 Co 6h 6.32 .
11 Co 4f 20 Co 6h 6.32 .
11 Co 4f 21 Co 6h 6.32 .
11 Co 4f 22 Co 6h 2.39 .
11 Co 4f 23 Co 6h 2.39 .
11 Co 4f 24 Co 6h 2.39 .
12 Co 4f 13 Co 6g 6.00 .
12 Co 4f 14 Co 6g 6.00 .
12 Co 4f 15 Co 6g 6.00 .
12 Co 4f 16 Co 6g 2.39 .
12 Co 4f 17 Co 6g 2.39 .
12 Co 4f 18 Co 6g 2.39 .
12 Co 4f 19 Co 6h 2.39 .
12 Co 4f 20 Co 6h 2.39 .
12 Co 4f 21 Co 6h 2.39 .
12 Co 4f 22 Co 6h 6.32 .
12 Co 4f 23 Co 6h 6.32 .
12 Co 4f 24 Co 6h 6.32 .
13 Co 6g 14 Co 6g 2.39 .
13 Co 6g 15 Co 6g 2.39 .
13 Co 6g 16 Co 6g 7.79 .
13 Co 6g 17 Co 6g 8.15 .
13 Co 6g 18 Co 6g 8.15 .
13 Co 6g 19 Co 6h 4.77 .
13 Co 6g 20 Co 6h 4.14 .
13 Co 6g 21 Co 6h 4.14 .
13 Co 6g 22 Co 6h 4.77 .
13 Co 6g 23 Co 6h 4.14 .
13 Co 6g 24 Co 6h 4.14 .
14 Co 6g 15 Co 6g 2.39 .
14 Co 6g 16 Co 6g 8.15 .
14 Co 6g 17 Co 6g 7.79 .
14 Co 6g 18 Co 6g 8.15 .
14 Co 6g 19 Co 6h 4.14 .
14 Co 6g 20 Co 6h 4.77 .
14 Co 6g 21 Co 6h 4.14 .
14 Co 6g 22 Co 6h 4.14 .
14 Co 6g 23 Co 6h 4.77 .
14 Co 6g 24 Co 6h 4.14 .
15 Co 6g 16 Co 6g 8.15 .
15 Co 6g 17 Co 6g 8.15 .
15 Co 6g 18 Co 6g 7.79 .
15 Co 6g 19 Co 6h 4.14 .
15 Co 6g 20 Co 6h 4.14 .
15 Co 6g 21 Co 6h 4.77 .
15 Co 6g 22 Co 6h 4.14 .
15 Co 6g 23 Co 6h 4.14 .
15 Co 6g 24 Co 6h 4.77 .
16 Co 6g 17 Co 6g 2.39 .
16 Co 6g 18 Co 6g 2.39 .
16 Co 6g 19 Co 6h 4.77 .
16 Co 6g 20 Co 6h 4.14 .
16 Co 6g 21 Co 6h 4.14 .
16 Co 6g 22 Co 6h 4.77 .
16 Co 6g 23 Co 6h 4.14 .
16 Co 6g 24 Co 6h 4.14 .
17 Co 6g 18 Co 6g 2.39 .
17 Co 6g 19 Co 6h 4.14 .
17 Co 6g 20 Co 6h 4.77 .
17 Co 6g 21 Co 6h 4.14 .
17 Co 6g 22 Co 6h 4.14 .
17 Co 6g 23 Co 6h 4.77 .
17 Co 6g 24 Co 6h 4.14 .
18 Co 6g 19 Co 6h 4.14 .
18 Co 6g 20 Co 6h 4.14 .
18 Co 6g 21 Co 6h 4.77 .
18 Co 6g 22 Co 6h 4.14 .
18 Co 6g 23 Co 6h 4.14 .
18 Co 6g 24 Co 6h 4.77 .
19 Co 6h 20 Co 6h 2.37 .
19 Co 6h 21 Co 6h 2.37 .
19 Co 6h 22 Co 6h 8.26 .
19 Co 6h 23 Co 6h 7.91 .
19 Co 6h 24 Co 6h 7.91 .
20 Co 6h 21 Co 6h 2.37 .
20 Co 6h 22 Co 6h 7.91 .
20 Co 6h 23 Co 6h 8.26 .
20 Co 6h 24 Co 6h 7.91 .
21 Co 6h 22 Co 6h 7.91 .
21 Co 6h 23 Co 6h 7.91 .
21 Co 6h 24 Co 6h 8.26 .
22 Co 6h 23 Co 6h 2.37 .
22 Co 6h 24 Co 6h 2.37 .
23 Co 6h 24 Co 6h 2.37 .
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) = (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-1191009
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