Material:

Nb2(FeCo)3

ID:

MMD-716

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

monoclinic

Space group number

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

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

20

Structure search

AGA search

Lattice parameters:

a (Å)

4.7400

b (Å)

4.7407

c (Å)

15.4500

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

300.663

Density (g/cm3)

8.784

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-120.4 meV/atom

Formation energy above hull

39.8 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

18.31 μB/cell

Averaged magnetic moment

0.76 μB/atom

Magnetic polarization, Js = μ0Ms

0.71 T (= 565.0 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 1a 0.997711 0.002286 0.124390 1.64 . .
2 Fe 1a 0.998846 0.001169 0.875338 1.58 . .
3 Fe 1a 0.997504 0.002483 0.623391 1.38 . .
4 Fe 1a 0.999721 0.000263 0.378014 1.61 . .
5 Fe 1a 0.837626 0.162356 0.752583 1.51 . .
6 Fe 1a 0.331157 0.668846 0.852074 2.49 . .
7 Fe 1a 0.170862 0.829158 0.000326 1.73 . .
8 Fe 2b 0.170944 0.343604 0.000633 1.67 . .
9 Fe 2b 0.656432 0.829062 0.000634 1.67 . .
10 Co 1a 0.329585 0.670395 0.146953 1.50 . .
11 Co 2b 0.839046 0.659072 0.751983 0.69 . .
12 Co 2b 0.340925 0.160948 0.751981 0.69 . .
13 Co 1a 0.833172 0.166810 0.248151 0.57 . .
14 Co 2b 0.833467 0.666748 0.248139 0.57 . .
15 Co 2b 0.333239 0.166517 0.248139 0.57 . .
16 Co 1a 0.168912 0.831200 0.500280 0.44 . .
17 Co 2b 0.168236 0.338948 0.500292 0.40 . .
18 Co 2b 0.661061 0.831736 0.500299 0.40 . .
19 Nb 1a 0.332599 0.667371 0.322179 -0.23 . .
20 Nb 1a 0.335061 0.664915 0.673806 -0.29 . .
21 Nb 1a 0.667018 0.332969 0.591191 -0.26 . .
22 Nb 1a 0.665971 0.334010 0.406130 -0.25 . .
23 Nb 1a 0.665831 0.334201 0.902768 -0.34 . .
24 Nb 1a 0.665074 0.334932 0.100329 -0.30 . .
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 1a 2 Fe 1a 3.85 .
1 Fe 1a 3 Fe 1a 7.71 .
1 Fe 1a 4 Fe 1a 3.92 .
1 Fe 1a 5 Fe 1a 5.89 .
1 Fe 1a 6 Fe 1a 5.02 .
1 Fe 1a 7 Fe 1a 2.39 .
1 Fe 1a 8 Fe 2b 2.37 .
1 Fe 1a 9 Fe 2b 2.37 .
1 Fe 1a 10 Co 1a 2.75 .
1 Fe 1a 11 Co 2b 5.92 .
1 Fe 1a 12 Co 2b 5.92 .
1 Fe 1a 13 Co 1a 2.34 .
1 Fe 1a 14 Co 2b 2.36 .
1 Fe 1a 15 Co 2b 2.36 .
1 Fe 1a 16 Co 1a 5.98 .
1 Fe 1a 17 Co 2b 5.97 .
1 Fe 1a 18 Co 2b 5.97 .
1 Fe 1a 19 Nb 1a 4.10 .
1 Fe 1a 20 Nb 1a 7.47 .
1 Fe 1a 21 Nb 1a 7.71 .
1 Fe 1a 22 Nb 1a 5.13 .
1 Fe 1a 23 Nb 1a 4.38 .
1 Fe 1a 24 Nb 1a 2.76 .
2 Fe 1a 3 Fe 1a 3.89 .
2 Fe 1a 4 Fe 1a 7.68 .
2 Fe 1a 5 Fe 1a 2.31 .
2 Fe 1a 6 Fe 1a 2.75 .
2 Fe 1a 7 Fe 1a 2.39 .
2 Fe 1a 8 Fe 2b 2.39 .
2 Fe 1a 9 Fe 2b 2.39 .
2 Fe 1a 10 Co 1a 5.00 .
2 Fe 1a 11 Co 2b 2.37 .
2 Fe 1a 12 Co 2b 2.37 .
2 Fe 1a 13 Co 1a 5.92 .
2 Fe 1a 14 Co 2b 5.92 .
2 Fe 1a 15 Co 2b 5.92 .
2 Fe 1a 16 Co 1a 5.96 .
2 Fe 1a 17 Co 2b 5.96 .
2 Fe 1a 18 Co 2b 5.96 .
2 Fe 1a 19 Nb 1a 7.43 .
2 Fe 1a 20 Nb 1a 4.14 .
2 Fe 1a 21 Nb 1a 5.17 .
2 Fe 1a 22 Nb 1a 7.75 .
2 Fe 1a 23 Nb 1a 2.77 .
2 Fe 1a 24 Nb 1a 4.42 .
3 Fe 1a 4 Fe 1a 3.79 .
3 Fe 1a 5 Fe 1a 2.39 .
3 Fe 1a 6 Fe 1a 4.47 .
3 Fe 1a 7 Fe 1a 6.00 .
3 Fe 1a 8 Fe 2b 5.99 .
3 Fe 1a 9 Fe 2b 5.99 .
3 Fe 1a 10 Co 1a 7.85 .
3 Fe 1a 11 Co 2b 2.44 .
3 Fe 1a 12 Co 2b 2.44 .
3 Fe 1a 13 Co 1a 5.95 .
3 Fe 1a 14 Co 2b 5.96 .
3 Fe 1a 15 Co 2b 5.96 .
3 Fe 1a 16 Co 1a 2.37 .
3 Fe 1a 17 Co 2b 2.35 .
3 Fe 1a 18 Co 2b 2.35 .
3 Fe 1a 19 Nb 1a 5.40 .
3 Fe 1a 20 Nb 1a 2.83 .
3 Fe 1a 21 Nb 1a 2.76 .
3 Fe 1a 22 Nb 1a 4.32 .
3 Fe 1a 23 Nb 1a 5.10 .
3 Fe 1a 24 Nb 1a 7.86 .
4 Fe 1a 5 Fe 1a 5.94 .
4 Fe 1a 6 Fe 1a 7.81 .
4 Fe 1a 7 Fe 1a 6.00 .
4 Fe 1a 8 Fe 2b 6.00 .
4 Fe 1a 9 Fe 2b 6.00 .
4 Fe 1a 10 Co 1a 4.48 .
4 Fe 1a 11 Co 2b 5.95 .
4 Fe 1a 12 Co 2b 5.95 .
4 Fe 1a 13 Co 1a 2.43 .
4 Fe 1a 14 Co 2b 2.43 .
4 Fe 1a 15 Co 2b 2.43 .
4 Fe 1a 16 Co 1a 2.34 .
4 Fe 1a 17 Co 2b 2.35 .
4 Fe 1a 18 Co 2b 2.35 .
4 Fe 1a 19 Nb 1a 2.87 .
4 Fe 1a 20 Nb 1a 5.32 .
4 Fe 1a 21 Nb 1a 4.28 .
4 Fe 1a 22 Nb 1a 2.77 .
4 Fe 1a 23 Nb 1a 7.84 .
4 Fe 1a 24 Nb 1a 5.09 .
5 Fe 1a 6 Fe 1a 2.83 .
5 Fe 1a 7 Fe 1a 4.70 .
5 Fe 1a 8 Fe 2b 4.07 .
5 Fe 1a 9 Fe 2b 4.07 .
5 Fe 1a 10 Co 1a 6.54 .
5 Fe 1a 11 Co 2b 2.35 .
5 Fe 1a 12 Co 2b 2.35 .
5 Fe 1a 13 Co 1a 7.66 .
5 Fe 1a 14 Co 2b 8.01 .
5 Fe 1a 15 Co 2b 8.01 .
5 Fe 1a 16 Co 1a 4.75 .
5 Fe 1a 17 Co 2b 4.13 .
5 Fe 1a 18 Co 2b 4.13 .
5 Fe 1a 19 Nb 1a 7.06 .
5 Fe 1a 20 Nb 1a 2.66 .
5 Fe 1a 21 Nb 1a 2.86 .
5 Fe 1a 22 Nb 1a 5.54 .
5 Fe 1a 23 Nb 1a 2.72 .
5 Fe 1a 24 Nb 1a 5.56 .
6 Fe 1a 7 Fe 1a 2.64 .
6 Fe 1a 8 Fe 2b 2.66 .
6 Fe 1a 9 Fe 2b 2.66 .
6 Fe 1a 10 Co 1a 4.56 .
6 Fe 1a 11 Co 2b 2.78 .
6 Fe 1a 12 Co 2b 2.78 .
6 Fe 1a 13 Co 1a 6.56 .
6 Fe 1a 14 Co 2b 6.56 .
6 Fe 1a 15 Co 2b 6.56 .
6 Fe 1a 16 Co 1a 5.60 .
6 Fe 1a 17 Co 2b 5.60 .
6 Fe 1a 18 Co 2b 5.60 .
6 Fe 1a 19 Nb 1a 7.26 .
6 Fe 1a 20 Nb 1a 2.75 .
6 Fe 1a 21 Nb 1a 4.87 .
6 Fe 1a 22 Nb 1a 7.41 .
6 Fe 1a 23 Nb 1a 2.84 .
6 Fe 1a 24 Nb 1a 4.71 .
7 Fe 1a 8 Fe 2b 2.30 .
7 Fe 1a 9 Fe 2b 2.30 .
7 Fe 1a 10 Co 1a 2.61 .
7 Fe 1a 11 Co 2b 4.07 .
7 Fe 1a 12 Co 2b 4.07 .
7 Fe 1a 13 Co 1a 4.70 .
7 Fe 1a 14 Co 2b 4.07 .
7 Fe 1a 15 Co 2b 4.07 .
7 Fe 1a 16 Co 1a 7.72 .
7 Fe 1a 17 Co 2b 8.06 .
7 Fe 1a 18 Co 2b 8.06 .
7 Fe 1a 19 Nb 1a 5.15 .
7 Fe 1a 20 Nb 1a 5.22 .
7 Fe 1a 21 Nb 1a 6.75 .
7 Fe 1a 22 Nb 1a 6.70 .
7 Fe 1a 23 Nb 1a 2.81 .
7 Fe 1a 24 Nb 1a 2.83 .
8 Fe 2b 9 Fe 2b 2.30 .
8 Fe 2b 10 Co 1a 2.63 .
8 Fe 2b 11 Co 2b 4.67 .
8 Fe 2b 12 Co 2b 4.11 .
8 Fe 2b 13 Co 1a 4.07 .
8 Fe 2b 14 Co 2b 4.69 .
8 Fe 2b 15 Co 2b 4.07 .
8 Fe 2b 16 Co 1a 8.06 .
8 Fe 2b 17 Co 2b 7.72 .
8 Fe 2b 18 Co 2b 8.06 .
8 Fe 2b 19 Nb 1a 5.14 .
8 Fe 2b 20 Nb 1a 5.22 .
8 Fe 2b 21 Nb 1a 6.75 .
8 Fe 2b 22 Nb 1a 6.70 .
8 Fe 2b 23 Nb 1a 2.81 .
8 Fe 2b 24 Nb 1a 2.82 .
9 Fe 2b 10 Co 1a 2.63 .
9 Fe 2b 11 Co 2b 4.11 .
9 Fe 2b 12 Co 2b 4.67 .
9 Fe 2b 13 Co 1a 4.07 .
9 Fe 2b 14 Co 2b 4.07 .
9 Fe 2b 15 Co 2b 4.69 .
9 Fe 2b 16 Co 1a 8.06 .
9 Fe 2b 17 Co 2b 8.06 .
9 Fe 2b 18 Co 2b 7.72 .
9 Fe 2b 19 Nb 1a 5.14 .
9 Fe 2b 20 Nb 1a 5.22 .
9 Fe 2b 21 Nb 1a 6.75 .
9 Fe 2b 22 Nb 1a 6.70 .
9 Fe 2b 23 Nb 1a 2.81 .
9 Fe 2b 24 Nb 1a 2.82 .
10 Co 1a 11 Co 2b 6.52 .
10 Co 1a 12 Co 2b 6.52 .
10 Co 1a 13 Co 1a 2.84 .
10 Co 1a 14 Co 2b 2.82 .
10 Co 1a 15 Co 2b 2.82 .
10 Co 1a 16 Co 1a 5.62 .
10 Co 1a 17 Co 2b 5.63 .
10 Co 1a 18 Co 2b 5.63 .
10 Co 1a 19 Nb 1a 2.71 .
10 Co 1a 20 Nb 1a 7.31 .
10 Co 1a 21 Nb 1a 7.38 .
10 Co 1a 22 Nb 1a 4.84 .
10 Co 1a 23 Nb 1a 4.65 .
10 Co 1a 24 Nb 1a 2.82 .
11 Co 2b 12 Co 2b 2.36 .
11 Co 2b 13 Co 1a 8.01 .
11 Co 2b 14 Co 2b 7.67 .
11 Co 2b 15 Co 2b 8.02 .
11 Co 2b 16 Co 1a 4.12 .
11 Co 2b 17 Co 2b 4.71 .
11 Co 2b 18 Co 2b 4.15 .
11 Co 2b 19 Nb 1a 7.03 .
11 Co 2b 20 Nb 1a 2.63 .
11 Co 2b 21 Nb 1a 2.82 .
11 Co 2b 22 Nb 1a 5.51 .
11 Co 2b 23 Nb 1a 2.68 .
11 Co 2b 24 Nb 1a 5.54 .
12 Co 2b 13 Co 1a 8.01 .
12 Co 2b 14 Co 2b 8.02 .
12 Co 2b 15 Co 2b 7.67 .
12 Co 2b 16 Co 1a 4.12 .
12 Co 2b 17 Co 2b 4.15 .
12 Co 2b 18 Co 2b 4.71 .
12 Co 2b 19 Nb 1a 7.03 .
12 Co 2b 20 Nb 1a 2.63 .
12 Co 2b 21 Nb 1a 2.82 .
12 Co 2b 22 Nb 1a 5.51 .
12 Co 2b 23 Nb 1a 2.68 .
12 Co 2b 24 Nb 1a 5.54 .
13 Co 1a 14 Co 2b 2.37 .
13 Co 1a 15 Co 2b 2.37 .
13 Co 1a 16 Co 1a 4.75 .
13 Co 1a 17 Co 2b 4.13 .
13 Co 1a 18 Co 2b 4.13 .
13 Co 1a 19 Nb 1a 2.63 .
13 Co 1a 20 Nb 1a 6.99 .
13 Co 1a 21 Nb 1a 5.47 .
13 Co 1a 22 Nb 1a 2.80 .
13 Co 1a 23 Nb 1a 5.51 .
13 Co 1a 24 Nb 1a 2.67 .
14 Co 2b 15 Co 2b 2.37 .
14 Co 2b 16 Co 1a 4.13 .
14 Co 2b 17 Co 2b 4.75 .
14 Co 2b 18 Co 2b 4.13 .
14 Co 2b 19 Nb 1a 2.63 .
14 Co 2b 20 Nb 1a 6.99 .
14 Co 2b 21 Nb 1a 5.47 .
14 Co 2b 22 Nb 1a 2.80 .
14 Co 2b 23 Nb 1a 5.51 .
14 Co 2b 24 Nb 1a 2.66 .
15 Co 2b 16 Co 1a 4.13 .
15 Co 2b 17 Co 2b 4.13 .
15 Co 2b 18 Co 2b 4.75 .
15 Co 2b 19 Nb 1a 2.63 .
15 Co 2b 20 Nb 1a 6.99 .
15 Co 2b 21 Nb 1a 5.47 .
15 Co 2b 22 Nb 1a 2.80 .
15 Co 2b 23 Nb 1a 5.51 .
15 Co 2b 24 Nb 1a 2.66 .
16 Co 1a 17 Co 2b 2.33 .
16 Co 1a 18 Co 2b 2.33 .
16 Co 1a 19 Nb 1a 3.06 .
16 Co 1a 20 Nb 1a 3.01 .
16 Co 1a 21 Nb 1a 2.75 .
16 Co 1a 22 Nb 1a 2.78 .
16 Co 1a 23 Nb 1a 6.65 .
16 Co 1a 24 Nb 1a 6.62 .
17 Co 2b 18 Co 2b 2.34 .
17 Co 2b 19 Nb 1a 3.06 .
17 Co 2b 20 Nb 1a 3.00 .
17 Co 2b 21 Nb 1a 2.75 .
17 Co 2b 22 Nb 1a 2.78 .
17 Co 2b 23 Nb 1a 6.65 .
17 Co 2b 24 Nb 1a 6.62 .
18 Co 2b 19 Nb 1a 3.06 .
18 Co 2b 20 Nb 1a 3.00 .
18 Co 2b 21 Nb 1a 2.75 .
18 Co 2b 22 Nb 1a 2.78 .
18 Co 2b 23 Nb 1a 6.65 .
18 Co 2b 24 Nb 1a 6.62 .
19 Nb 1a 20 Nb 1a 5.43 .
19 Nb 1a 21 Nb 1a 4.97 .
19 Nb 1a 22 Nb 1a 3.03 .
19 Nb 1a 23 Nb 1a 7.03 .
19 Nb 1a 24 Nb 1a 4.38 .
20 Nb 1a 21 Nb 1a 3.01 .
20 Nb 1a 22 Nb 1a 4.95 .
20 Nb 1a 23 Nb 1a 4.46 .
20 Nb 1a 24 Nb 1a 7.13 .
21 Nb 1a 22 Nb 1a 2.86 .
21 Nb 1a 23 Nb 1a 4.81 .
21 Nb 1a 24 Nb 1a 7.58 .
22 Nb 1a 23 Nb 1a 7.67 .
22 Nb 1a 24 Nb 1a 4.72 .
23 Nb 1a 24 Nb 1a 3.05 .
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

J. Phys. D: Appl. Phys. 49, 175002 (2016). DOI: 10.1088/0022-3727/49/17/175002
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