Material:

Nb2(FeCo)3

ID:

MMD-713

Explore database:

Compounds with the same formula: Nb2(FeCo)3 (9 entries found)
Compounds with the same elements: Nb-Fe-Co (10 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

187

Hermann-Mauguin

P-6m2

Hall

P -6 2

Point group

-6m2

Structure data:

Normalized formula

Nb2(FeCo)3

The number of formula units per unit cell

3

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

9

Structure search

AGA search

Lattice parameters:

a (Å)

4.7408

b (Å)

4.7408

c (Å)

15.4500

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

300.714

Density (g/cm3)

8.782

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-129.5 meV/atom

Formation energy above hull

30.6 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Nb2(FeCo)3

9 entries found

Compounds with the same elements: Nb-Fe-Co

10 entries found

Binary compounds in Nb-Fe system

11 entries found

Binary compounds in Nb-Co system

8 entries found

Binary compounds in Fe-Co system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.92 μB/cell

Averaged magnetic moment

0.79 μB/atom

Magnetic polarization, Js = μ0Ms

0.73 T (= 580.9 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 Fe 2i 0.000000 0.000000 0.123341 1.68 . .
2 Fe 2i 0.000000 0.000000 0.876659 1.68 . .
3 Fe 2i 0.000000 0.000000 0.623536 1.55 . .
4 Fe 2i 0.000000 0.000000 0.376464 1.55 . .
5 Fe 2g 0.333333 0.666667 0.149057 2.49 . .
6 Fe 2g 0.333333 0.666667 0.850943 2.49 . .
7 Fe 3k 0.171778 0.828222 0.000000 1.69 . .
8 Fe 3k 0.171778 0.343557 0.000000 1.69 . .
9 Fe 3k 0.656443 0.828222 0.000000 1.69 . .
10 Co 6n 0.832921 0.167079 0.752212 0.66 . .
11 Co 6n 0.832921 0.665842 0.752212 0.66 . .
12 Co 6n 0.334158 0.167079 0.752212 0.66 . .
13 Co 6n 0.832921 0.167079 0.247788 0.66 . .
14 Co 6n 0.832921 0.665842 0.247788 0.66 . .
15 Co 6n 0.334158 0.167079 0.247788 0.66 . .
16 Co 3j 0.168824 0.831176 0.500000 0.41 . .
17 Co 3j 0.168824 0.337647 0.500000 0.41 . .
18 Co 3j 0.662353 0.831176 0.500000 0.41 . .
19 Nb 2g 0.333333 0.666667 0.325171 -0.26 . .
20 Nb 2g 0.333333 0.666667 0.674828 -0.26 . .
21 Nb 2h 0.666667 0.333333 0.593168 -0.25 . .
22 Nb 2h 0.666667 0.333333 0.406832 -0.25 . .
23 Nb 2h 0.666667 0.333333 0.901769 -0.33 . .
24 Nb 2h 0.666667 0.333333 0.098231 -0.33 . .
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 Fe 2i 2 Fe 2i 3.81 .
1 Fe 2i 3 Fe 2i 7.72 .
1 Fe 2i 4 Fe 2i 3.91 .
1 Fe 2i 5 Fe 2g 2.77 .
1 Fe 2i 6 Fe 2g 5.02 .
1 Fe 2i 7 Fe 3k 2.37 .
1 Fe 2i 8 Fe 3k 2.37 .
1 Fe 2i 9 Fe 3k 2.37 .
1 Fe 2i 10 Co 6n 5.90 .
1 Fe 2i 11 Co 6n 5.90 .
1 Fe 2i 12 Co 6n 5.90 .
1 Fe 2i 13 Co 6n 2.36 .
1 Fe 2i 14 Co 6n 2.36 .
1 Fe 2i 15 Co 6n 2.36 .
1 Fe 2i 16 Co 3j 5.98 .
1 Fe 2i 17 Co 3j 5.98 .
1 Fe 2i 18 Co 3j 5.98 .
1 Fe 2i 19 Nb 2g 4.15 .
1 Fe 2i 20 Nb 2g 7.45 .
1 Fe 2i 21 Nb 2h 7.76 .
1 Fe 2i 22 Nb 2h 5.16 .
1 Fe 2i 23 Nb 2h 4.38 .
1 Fe 2i 24 Nb 2h 2.76 .
2 Fe 2i 3 Fe 2i 3.91 .
2 Fe 2i 4 Fe 2i 7.72 .
2 Fe 2i 5 Fe 2g 5.02 .
2 Fe 2i 6 Fe 2g 2.77 .
2 Fe 2i 7 Fe 3k 2.37 .
2 Fe 2i 8 Fe 3k 2.37 .
2 Fe 2i 9 Fe 3k 2.37 .
2 Fe 2i 10 Co 6n 2.36 .
2 Fe 2i 11 Co 6n 2.36 .
2 Fe 2i 12 Co 6n 2.36 .
2 Fe 2i 13 Co 6n 5.90 .
2 Fe 2i 14 Co 6n 5.90 .
2 Fe 2i 15 Co 6n 5.90 .
2 Fe 2i 16 Co 3j 5.98 .
2 Fe 2i 17 Co 3j 5.98 .
2 Fe 2i 18 Co 3j 5.98 .
2 Fe 2i 19 Nb 2g 7.45 .
2 Fe 2i 20 Nb 2g 4.15 .
2 Fe 2i 21 Nb 2h 5.16 .
2 Fe 2i 22 Nb 2h 7.76 .
2 Fe 2i 23 Nb 2h 2.76 .
2 Fe 2i 24 Nb 2h 4.38 .
3 Fe 2i 4 Fe 2i 3.82 .
3 Fe 2i 5 Fe 2g 7.83 .
3 Fe 2i 6 Fe 2g 4.45 .
3 Fe 2i 7 Fe 3k 5.98 .
3 Fe 2i 8 Fe 3k 5.98 .
3 Fe 2i 9 Fe 3k 5.98 .
3 Fe 2i 10 Co 6n 2.42 .
3 Fe 2i 11 Co 6n 2.42 .
3 Fe 2i 12 Co 6n 2.42 .
3 Fe 2i 13 Co 6n 5.97 .
3 Fe 2i 14 Co 6n 5.97 .
3 Fe 2i 15 Co 6n 5.97 .
3 Fe 2i 16 Co 3j 2.36 .
3 Fe 2i 17 Co 3j 2.36 .
3 Fe 2i 18 Co 3j 2.36 .
3 Fe 2i 19 Nb 2g 5.36 .
3 Fe 2i 20 Nb 2g 2.85 .
3 Fe 2i 21 Nb 2h 2.78 .
3 Fe 2i 22 Nb 2h 4.32 .
3 Fe 2i 23 Nb 2h 5.10 .
3 Fe 2i 24 Nb 2h 7.83 .
4 Fe 2i 5 Fe 2g 4.45 .
4 Fe 2i 6 Fe 2g 7.83 .
4 Fe 2i 7 Fe 3k 5.98 .
4 Fe 2i 8 Fe 3k 5.98 .
4 Fe 2i 9 Fe 3k 5.98 .
4 Fe 2i 10 Co 6n 5.97 .
4 Fe 2i 11 Co 6n 5.97 .
4 Fe 2i 12 Co 6n 5.97 .
4 Fe 2i 13 Co 6n 2.42 .
4 Fe 2i 14 Co 6n 2.42 .
4 Fe 2i 15 Co 6n 2.42 .
4 Fe 2i 16 Co 3j 2.36 .
4 Fe 2i 17 Co 3j 2.36 .
4 Fe 2i 18 Co 3j 2.36 .
4 Fe 2i 19 Nb 2g 2.85 .
4 Fe 2i 20 Nb 2g 5.36 .
4 Fe 2i 21 Nb 2h 4.32 .
4 Fe 2i 22 Nb 2h 2.78 .
4 Fe 2i 23 Nb 2h 7.83 .
4 Fe 2i 24 Nb 2h 5.10 .
5 Fe 2g 6 Fe 2g 4.61 .
5 Fe 2g 7 Fe 3k 2.66 .
5 Fe 2g 8 Fe 3k 2.66 .
5 Fe 2g 9 Fe 3k 2.66 .
5 Fe 2g 10 Co 6n 6.57 .
5 Fe 2g 11 Co 6n 6.57 .
5 Fe 2g 12 Co 6n 6.57 .
5 Fe 2g 13 Co 6n 2.82 .
5 Fe 2g 14 Co 6n 2.82 .
5 Fe 2g 15 Co 6n 2.82 .
5 Fe 2g 16 Co 3j 5.59 .
5 Fe 2g 17 Co 3j 5.59 .
5 Fe 2g 18 Co 3j 5.59 .
5 Fe 2g 19 Nb 2g 2.72 .
5 Fe 2g 20 Nb 2g 7.33 .
5 Fe 2g 21 Nb 2h 7.39 .
5 Fe 2g 22 Nb 2h 4.83 .
5 Fe 2g 23 Nb 2h 4.70 .
5 Fe 2g 24 Nb 2h 2.85 .
6 Fe 2g 7 Fe 3k 2.66 .
6 Fe 2g 8 Fe 3k 2.66 .
6 Fe 2g 9 Fe 3k 2.66 .
6 Fe 2g 10 Co 6n 2.82 .
6 Fe 2g 11 Co 6n 2.82 .
6 Fe 2g 12 Co 6n 2.82 .
6 Fe 2g 13 Co 6n 6.57 .
6 Fe 2g 14 Co 6n 6.57 .
6 Fe 2g 15 Co 6n 6.57 .
6 Fe 2g 16 Co 3j 5.59 .
6 Fe 2g 17 Co 3j 5.59 .
6 Fe 2g 18 Co 3j 5.59 .
6 Fe 2g 19 Nb 2g 7.33 .
6 Fe 2g 20 Nb 2g 2.72 .
6 Fe 2g 21 Nb 2h 4.83 .
6 Fe 2g 22 Nb 2h 7.39 .
6 Fe 2g 23 Nb 2h 2.85 .
6 Fe 2g 24 Nb 2h 4.70 .
7 Fe 3k 8 Fe 3k 2.30 .
7 Fe 3k 9 Fe 3k 2.30 .
7 Fe 3k 10 Co 6n 4.69 .
7 Fe 3k 11 Co 6n 4.07 .
7 Fe 3k 12 Co 6n 4.07 .
7 Fe 3k 13 Co 6n 4.69 .
7 Fe 3k 14 Co 6n 4.07 .
7 Fe 3k 15 Co 6n 4.07 .
7 Fe 3k 16 Co 3j 7.73 .
7 Fe 3k 17 Co 3j 8.07 .
7 Fe 3k 18 Co 3j 8.07 .
7 Fe 3k 19 Nb 2g 5.20 .
7 Fe 3k 20 Nb 2g 5.20 .
7 Fe 3k 21 Nb 2h 6.72 .
7 Fe 3k 22 Nb 2h 6.72 .
7 Fe 3k 23 Nb 2h 2.81 .
7 Fe 3k 24 Nb 2h 2.81 .
8 Fe 3k 9 Fe 3k 2.30 .
8 Fe 3k 10 Co 6n 4.07 .
8 Fe 3k 11 Co 6n 4.69 .
8 Fe 3k 12 Co 6n 4.07 .
8 Fe 3k 13 Co 6n 4.07 .
8 Fe 3k 14 Co 6n 4.69 .
8 Fe 3k 15 Co 6n 4.07 .
8 Fe 3k 16 Co 3j 8.07 .
8 Fe 3k 17 Co 3j 7.73 .
8 Fe 3k 18 Co 3j 8.07 .
8 Fe 3k 19 Nb 2g 5.20 .
8 Fe 3k 20 Nb 2g 5.20 .
8 Fe 3k 21 Nb 2h 6.72 .
8 Fe 3k 22 Nb 2h 6.72 .
8 Fe 3k 23 Nb 2h 2.81 .
8 Fe 3k 24 Nb 2h 2.81 .
9 Fe 3k 10 Co 6n 4.07 .
9 Fe 3k 11 Co 6n 4.07 .
9 Fe 3k 12 Co 6n 4.69 .
9 Fe 3k 13 Co 6n 4.07 .
9 Fe 3k 14 Co 6n 4.07 .
9 Fe 3k 15 Co 6n 4.69 .
9 Fe 3k 16 Co 3j 8.07 .
9 Fe 3k 17 Co 3j 8.07 .
9 Fe 3k 18 Co 3j 7.73 .
9 Fe 3k 19 Nb 2g 5.20 .
9 Fe 3k 20 Nb 2g 5.20 .
9 Fe 3k 21 Nb 2h 6.72 .
9 Fe 3k 22 Nb 2h 6.72 .
9 Fe 3k 23 Nb 2h 2.81 .
9 Fe 3k 24 Nb 2h 2.81 .
10 Co 6n 11 Co 6n 2.36 .
10 Co 6n 12 Co 6n 2.36 .
10 Co 6n 13 Co 6n 7.66 .
10 Co 6n 14 Co 6n 8.01 .
10 Co 6n 15 Co 6n 8.01 .
10 Co 6n 16 Co 3j 4.76 .
10 Co 6n 17 Co 3j 4.13 .
10 Co 6n 18 Co 3j 4.13 .
10 Co 6n 19 Nb 2g 7.01 .
10 Co 6n 20 Nb 2g 2.65 .
10 Co 6n 21 Nb 2h 2.81 .
10 Co 6n 22 Nb 2h 5.51 .
10 Co 6n 23 Nb 2h 2.68 .
10 Co 6n 24 Nb 2h 5.52 .
11 Co 6n 12 Co 6n 2.36 .
11 Co 6n 13 Co 6n 8.01 .
11 Co 6n 14 Co 6n 7.66 .
11 Co 6n 15 Co 6n 8.01 .
11 Co 6n 16 Co 3j 4.13 .
11 Co 6n 17 Co 3j 4.76 .
11 Co 6n 18 Co 3j 4.13 .
11 Co 6n 19 Nb 2g 7.01 .
11 Co 6n 20 Nb 2g 2.65 .
11 Co 6n 21 Nb 2h 2.81 .
11 Co 6n 22 Nb 2h 5.51 .
11 Co 6n 23 Nb 2h 2.68 .
11 Co 6n 24 Nb 2h 5.52 .
12 Co 6n 13 Co 6n 8.01 .
12 Co 6n 14 Co 6n 8.01 .
12 Co 6n 15 Co 6n 7.66 .
12 Co 6n 16 Co 3j 4.13 .
12 Co 6n 17 Co 3j 4.13 .
12 Co 6n 18 Co 3j 4.76 .
12 Co 6n 19 Nb 2g 7.01 .
12 Co 6n 20 Nb 2g 2.65 .
12 Co 6n 21 Nb 2h 2.81 .
12 Co 6n 22 Nb 2h 5.51 .
12 Co 6n 23 Nb 2h 2.68 .
12 Co 6n 24 Nb 2h 5.52 .
13 Co 6n 14 Co 6n 2.36 .
13 Co 6n 15 Co 6n 2.36 .
13 Co 6n 16 Co 3j 4.76 .
13 Co 6n 17 Co 3j 4.13 .
13 Co 6n 18 Co 3j 4.13 .
13 Co 6n 19 Nb 2g 2.65 .
13 Co 6n 20 Nb 2g 7.01 .
13 Co 6n 21 Nb 2h 5.51 .
13 Co 6n 22 Nb 2h 2.81 .
13 Co 6n 23 Nb 2h 5.52 .
13 Co 6n 24 Nb 2h 2.68 .
14 Co 6n 15 Co 6n 2.36 .
14 Co 6n 16 Co 3j 4.13 .
14 Co 6n 17 Co 3j 4.76 .
14 Co 6n 18 Co 3j 4.13 .
14 Co 6n 19 Nb 2g 2.65 .
14 Co 6n 20 Nb 2g 7.01 .
14 Co 6n 21 Nb 2h 5.51 .
14 Co 6n 22 Nb 2h 2.81 .
14 Co 6n 23 Nb 2h 5.52 .
14 Co 6n 24 Nb 2h 2.68 .
15 Co 6n 16 Co 3j 4.13 .
15 Co 6n 17 Co 3j 4.13 .
15 Co 6n 18 Co 3j 4.76 .
15 Co 6n 19 Nb 2g 2.65 .
15 Co 6n 20 Nb 2g 7.01 .
15 Co 6n 21 Nb 2h 5.51 .
15 Co 6n 22 Nb 2h 2.81 .
15 Co 6n 23 Nb 2h 5.52 .
15 Co 6n 24 Nb 2h 2.68 .
16 Co 3j 17 Co 3j 2.34 .
16 Co 3j 18 Co 3j 2.34 .
16 Co 3j 19 Nb 2g 3.02 .
16 Co 3j 20 Nb 2g 3.02 .
16 Co 3j 21 Nb 2h 2.77 .
16 Co 3j 22 Nb 2h 2.77 .
16 Co 3j 23 Nb 2h 6.64 .
16 Co 3j 24 Nb 2h 6.64 .
17 Co 3j 18 Co 3j 2.34 .
17 Co 3j 19 Nb 2g 3.02 .
17 Co 3j 20 Nb 2g 3.02 .
17 Co 3j 21 Nb 2h 2.77 .
17 Co 3j 22 Nb 2h 2.77 .
17 Co 3j 23 Nb 2h 6.64 .
17 Co 3j 24 Nb 2h 6.64 .
18 Co 3j 19 Nb 2g 3.02 .
18 Co 3j 20 Nb 2g 3.02 .
18 Co 3j 21 Nb 2h 2.77 .
18 Co 3j 22 Nb 2h 2.77 .
18 Co 3j 23 Nb 2h 6.64 .
18 Co 3j 24 Nb 2h 6.64 .
19 Nb 2g 20 Nb 2g 5.40 .
19 Nb 2g 21 Nb 2h 4.96 .
19 Nb 2g 22 Nb 2h 3.01 .
19 Nb 2g 23 Nb 2h 7.09 .
19 Nb 2g 24 Nb 2h 4.45 .
20 Nb 2g 21 Nb 2h 3.01 .
20 Nb 2g 22 Nb 2h 4.96 .
20 Nb 2g 23 Nb 2h 4.45 .
20 Nb 2g 24 Nb 2h 7.09 .
21 Nb 2h 22 Nb 2h 2.88 .
21 Nb 2h 23 Nb 2h 4.77 .
21 Nb 2h 24 Nb 2h 7.65 .
22 Nb 2h 23 Nb 2h 7.65 .
22 Nb 2h 24 Nb 2h 4.77 .
23 Nb 2h 24 Nb 2h 3.04 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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

J. Phys. D: Appl. Phys. 49, 175002 (2016). DOI: 10.1088/0022-3727/49/17/175002
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: