Material:

Nb2(FeCo)3

ID:

MMD-714

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)

-126.8 meV/atom

Formation energy above hull

33.3 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

19.34 μB/cell

Averaged magnetic moment

0.81 μB/atom

Magnetic polarization, Js = μ0Ms

0.75 T (= 596.8 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 0.837684 0.162292 0.752635 1.52 . .
2 Fe 1a -0.000788 0.000813 0.875335 1.57 . .
3 Fe 1a -0.004599 0.004589 0.623969 1.36 . .
4 Fe 1a 0.001529 -0.001498 0.376698 1.60 . .
5 Fe 1a 0.331775 0.668224 0.149525 2.47 . .
6 Fe 1a 0.330971 0.669106 0.848732 2.51 . .
7 Fe 1a 0.171294 0.828704 -0.000368 1.77 . .
8 Fe 2b 0.171432 0.344394 -0.000434 1.74 . .
9 Fe 2b 0.655546 0.828531 -0.000433 1.74 . .
10 Co 1a -0.001477 0.001425 0.124254 1.14 . .
11 Co 2b 0.838499 0.659961 0.751709 0.68 . .
12 Co 2b 0.340008 0.161481 0.751710 0.68 . .
13 Co 1a 0.833868 0.166134 0.249649 0.74 . .
14 Co 2b 0.833800 0.665754 0.248917 0.74 . .
15 Co 2b 0.334232 0.166197 0.248914 0.74 . .
16 Co 1a 0.167736 0.832265 0.500909 0.42 . .
17 Co 2b 0.167271 0.338311 0.499574 0.37 . .
18 Co 2b 0.661696 0.832732 0.499571 0.37 . .
19 Nb 1a 0.332508 0.667486 0.326339 -0.24 . .
20 Nb 1a 0.333800 0.666281 0.672429 -0.28 . .
21 Nb 1a 0.665630 0.334372 0.592153 -0.24 . .
22 Nb 1a 0.666138 0.333865 0.406578 -0.23 . .
23 Nb 1a 0.665541 0.334427 0.902074 -0.35 . .
24 Nb 1a 0.665905 0.334154 0.099558 -0.34 . .
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 2.31 .
1 Fe 1a 3 Fe 1a 2.37 .
1 Fe 1a 4 Fe 1a 5.96 .
1 Fe 1a 5 Fe 1a 6.57 .
1 Fe 1a 6 Fe 1a 2.80 .
1 Fe 1a 7 Fe 1a 4.70 .
1 Fe 1a 8 Fe 2b 4.05 .
1 Fe 1a 9 Fe 2b 4.05 .
1 Fe 1a 10 Co 1a 5.89 .
1 Fe 1a 11 Co 2b 2.36 .
1 Fe 1a 12 Co 2b 2.36 .
1 Fe 1a 13 Co 1a 7.68 .
1 Fe 1a 14 Co 2b 8.02 .
1 Fe 1a 15 Co 2b 8.02 .
1 Fe 1a 16 Co 1a 4.74 .
1 Fe 1a 17 Co 2b 4.14 .
1 Fe 1a 18 Co 2b 4.14 .
1 Fe 1a 19 Nb 1a 7.00 .
1 Fe 1a 20 Nb 1a 2.67 .
1 Fe 1a 21 Nb 1a 2.85 .
1 Fe 1a 22 Nb 1a 5.53 .
1 Fe 1a 23 Nb 1a 2.71 .
1 Fe 1a 24 Nb 1a 5.54 .
2 Fe 1a 3 Fe 1a 3.88 .
2 Fe 1a 4 Fe 1a 7.70 .
2 Fe 1a 5 Fe 1a 5.04 .
2 Fe 1a 6 Fe 1a 2.75 .
2 Fe 1a 7 Fe 1a 2.38 .
2 Fe 1a 8 Fe 2b 2.38 .
2 Fe 1a 9 Fe 2b 2.38 .
2 Fe 1a 10 Co 1a 3.85 .
2 Fe 1a 11 Co 2b 2.37 .
2 Fe 1a 12 Co 2b 2.37 .
2 Fe 1a 13 Co 1a 5.94 .
2 Fe 1a 14 Co 2b 5.93 .
2 Fe 1a 15 Co 2b 5.93 .
2 Fe 1a 16 Co 1a 5.95 .
2 Fe 1a 17 Co 2b 5.97 .
2 Fe 1a 18 Co 2b 5.97 .
2 Fe 1a 19 Nb 1a 7.49 .
2 Fe 1a 20 Nb 1a 4.16 .
2 Fe 1a 21 Nb 1a 5.16 .
2 Fe 1a 22 Nb 1a 7.74 .
2 Fe 1a 23 Nb 1a 2.77 .
2 Fe 1a 24 Nb 1a 4.41 .
3 Fe 1a 4 Fe 1a 3.82 .
3 Fe 1a 5 Fe 1a 7.82 .
3 Fe 1a 6 Fe 1a 4.42 .
3 Fe 1a 7 Fe 1a 5.98 .
3 Fe 1a 8 Fe 2b 5.97 .
3 Fe 1a 9 Fe 2b 5.97 .
3 Fe 1a 10 Co 1a 7.72 .
3 Fe 1a 11 Co 2b 2.43 .
3 Fe 1a 12 Co 2b 2.43 .
3 Fe 1a 13 Co 1a 5.93 .
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 2.36 .
3 Fe 1a 18 Co 2b 2.36 .
3 Fe 1a 19 Nb 1a 5.34 .
3 Fe 1a 20 Nb 1a 2.82 .
3 Fe 1a 21 Nb 1a 2.75 .
3 Fe 1a 22 Nb 1a 4.31 .
3 Fe 1a 23 Nb 1a 5.08 .
3 Fe 1a 24 Nb 1a 7.83 .
4 Fe 1a 5 Fe 1a 4.44 .
4 Fe 1a 6 Fe 1a 7.78 .
4 Fe 1a 7 Fe 1a 5.99 .
4 Fe 1a 8 Fe 2b 6.00 .
4 Fe 1a 9 Fe 2b 6.00 .
4 Fe 1a 10 Co 1a 3.90 .
4 Fe 1a 11 Co 2b 5.96 .
4 Fe 1a 12 Co 2b 5.96 .
4 Fe 1a 13 Co 1a 2.40 .
4 Fe 1a 14 Co 2b 2.40 .
4 Fe 1a 15 Co 2b 2.40 .
4 Fe 1a 16 Co 1a 2.35 .
4 Fe 1a 17 Co 2b 2.36 .
4 Fe 1a 18 Co 2b 2.36 .
4 Fe 1a 19 Nb 1a 2.83 .
4 Fe 1a 20 Nb 1a 5.32 .
4 Fe 1a 21 Nb 1a 4.30 .
4 Fe 1a 22 Nb 1a 2.77 .
4 Fe 1a 23 Nb 1a 7.82 .
4 Fe 1a 24 Nb 1a 5.08 .
5 Fe 1a 6 Fe 1a 4.65 .
5 Fe 1a 7 Fe 1a 2.66 .
5 Fe 1a 8 Fe 2b 2.67 .
5 Fe 1a 9 Fe 2b 2.67 .
5 Fe 1a 10 Co 1a 2.76 .
5 Fe 1a 11 Co 2b 6.57 .
5 Fe 1a 12 Co 2b 6.57 .
5 Fe 1a 13 Co 1a 2.83 .
5 Fe 1a 14 Co 2b 2.81 .
5 Fe 1a 15 Co 2b 2.81 .
5 Fe 1a 16 Co 1a 5.59 .
5 Fe 1a 17 Co 2b 5.58 .
5 Fe 1a 18 Co 2b 5.58 .
5 Fe 1a 19 Nb 1a 2.73 .
5 Fe 1a 20 Nb 1a 7.37 .
5 Fe 1a 21 Nb 1a 7.37 .
5 Fe 1a 22 Nb 1a 4.82 .
5 Fe 1a 23 Nb 1a 4.70 .
5 Fe 1a 24 Nb 1a 2.84 .
6 Fe 1a 7 Fe 1a 2.67 .
6 Fe 1a 8 Fe 2b 2.68 .
6 Fe 1a 9 Fe 2b 2.68 .
6 Fe 1a 10 Co 1a 5.06 .
6 Fe 1a 11 Co 2b 2.76 .
6 Fe 1a 12 Co 2b 2.76 .
6 Fe 1a 13 Co 1a 6.63 .
6 Fe 1a 14 Co 2b 6.61 .
6 Fe 1a 15 Co 2b 6.61 .
6 Fe 1a 16 Co 1a 5.54 .
6 Fe 1a 17 Co 2b 5.56 .
6 Fe 1a 18 Co 2b 5.56 .
6 Fe 1a 19 Nb 1a 7.38 .
6 Fe 1a 20 Nb 1a 2.72 .
6 Fe 1a 21 Nb 1a 4.81 .
6 Fe 1a 22 Nb 1a 7.36 .
6 Fe 1a 23 Nb 1a 2.85 .
6 Fe 1a 24 Nb 1a 4.74 .
7 Fe 1a 8 Fe 2b 2.30 .
7 Fe 1a 9 Fe 2b 2.30 .
7 Fe 1a 10 Co 1a 2.39 .
7 Fe 1a 11 Co 2b 4.07 .
7 Fe 1a 12 Co 2b 4.07 .
7 Fe 1a 13 Co 1a 4.72 .
7 Fe 1a 14 Co 2b 4.09 .
7 Fe 1a 15 Co 2b 4.09 .
7 Fe 1a 16 Co 1a 7.71 .
7 Fe 1a 17 Co 2b 8.06 .
7 Fe 1a 18 Co 2b 8.06 .
7 Fe 1a 19 Nb 1a 5.22 .
7 Fe 1a 20 Nb 1a 5.23 .
7 Fe 1a 21 Nb 1a 6.73 .
7 Fe 1a 22 Nb 1a 6.72 .
7 Fe 1a 23 Nb 1a 2.81 .
7 Fe 1a 24 Nb 1a 2.83 .
8 Fe 2b 9 Fe 2b 2.29 .
8 Fe 2b 10 Co 1a 2.39 .
8 Fe 2b 11 Co 2b 4.66 .
8 Fe 2b 12 Co 2b 4.09 .
8 Fe 2b 13 Co 1a 4.10 .
8 Fe 2b 14 Co 2b 4.71 .
8 Fe 2b 15 Co 2b 4.10 .
8 Fe 2b 16 Co 1a 8.05 .
8 Fe 2b 17 Co 2b 7.72 .
8 Fe 2b 18 Co 2b 8.07 .
8 Fe 2b 19 Nb 1a 5.22 .
8 Fe 2b 20 Nb 1a 5.22 .
8 Fe 2b 21 Nb 1a 6.72 .
8 Fe 2b 22 Nb 1a 6.72 .
8 Fe 2b 23 Nb 1a 2.80 .
8 Fe 2b 24 Nb 1a 2.83 .
9 Fe 2b 10 Co 1a 2.39 .
9 Fe 2b 11 Co 2b 4.09 .
9 Fe 2b 12 Co 2b 4.66 .
9 Fe 2b 13 Co 1a 4.11 .
9 Fe 2b 14 Co 2b 4.10 .
9 Fe 2b 15 Co 2b 4.71 .
9 Fe 2b 16 Co 1a 8.05 .
9 Fe 2b 17 Co 2b 8.07 .
9 Fe 2b 18 Co 2b 7.72 .
9 Fe 2b 19 Nb 1a 5.22 .
9 Fe 2b 20 Nb 1a 5.22 .
9 Fe 2b 21 Nb 1a 6.72 .
9 Fe 2b 22 Nb 1a 6.72 .
9 Fe 2b 23 Nb 1a 2.81 .
9 Fe 2b 24 Nb 1a 2.83 .
10 Co 1a 11 Co 2b 5.92 .
10 Co 1a 12 Co 2b 5.92 .
10 Co 1a 13 Co 1a 2.36 .
10 Co 1a 14 Co 2b 2.37 .
10 Co 1a 15 Co 2b 2.37 .
10 Co 1a 16 Co 1a 5.98 .
10 Co 1a 17 Co 2b 5.96 .
10 Co 1a 18 Co 2b 5.96 .
10 Co 1a 19 Nb 1a 4.15 .
10 Co 1a 20 Nb 1a 7.50 .
10 Co 1a 21 Nb 1a 7.73 .
10 Co 1a 22 Nb 1a 5.15 .
10 Co 1a 23 Nb 1a 4.39 .
10 Co 1a 24 Nb 1a 2.76 .
11 Co 2b 12 Co 2b 2.36 .
11 Co 2b 13 Co 1a 8.04 .
11 Co 2b 14 Co 2b 7.68 .
11 Co 2b 15 Co 2b 8.04 .
11 Co 2b 16 Co 1a 4.10 .
11 Co 2b 17 Co 2b 4.72 .
11 Co 2b 18 Co 2b 4.15 .
11 Co 2b 19 Nb 1a 6.97 .
11 Co 2b 20 Nb 1a 2.63 .
11 Co 2b 21 Nb 1a 2.80 .
11 Co 2b 22 Nb 1a 5.50 .
11 Co 2b 23 Nb 1a 2.68 .
11 Co 2b 24 Nb 1a 5.54 .
12 Co 2b 13 Co 1a 8.04 .
12 Co 2b 14 Co 2b 8.04 .
12 Co 2b 15 Co 2b 7.68 .
12 Co 2b 16 Co 1a 4.10 .
12 Co 2b 17 Co 2b 4.15 .
12 Co 2b 18 Co 2b 4.72 .
12 Co 2b 19 Nb 1a 6.97 .
12 Co 2b 20 Nb 1a 2.64 .
12 Co 2b 21 Nb 1a 2.80 .
12 Co 2b 22 Nb 1a 5.50 .
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 4.10 .
13 Co 1a 18 Co 2b 4.10 .
13 Co 1a 19 Nb 1a 2.65 .
13 Co 1a 20 Nb 1a 6.95 .
13 Co 1a 21 Nb 1a 5.47 .
13 Co 1a 22 Nb 1a 2.79 .
13 Co 1a 23 Nb 1a 5.54 .
13 Co 1a 24 Nb 1a 2.70 .
14 Co 2b 15 Co 2b 2.37 .
14 Co 2b 16 Co 1a 4.13 .
14 Co 2b 17 Co 2b 4.73 .
14 Co 2b 18 Co 2b 4.12 .
14 Co 2b 19 Nb 1a 2.65 .
14 Co 2b 20 Nb 1a 6.96 .
14 Co 2b 21 Nb 1a 5.47 .
14 Co 2b 22 Nb 1a 2.79 .
14 Co 2b 23 Nb 1a 5.53 .
14 Co 2b 24 Nb 1a 2.68 .
15 Co 2b 16 Co 1a 4.13 .
15 Co 2b 17 Co 2b 4.12 .
15 Co 2b 18 Co 2b 4.73 .
15 Co 2b 19 Nb 1a 2.65 .
15 Co 2b 20 Nb 1a 6.96 .
15 Co 2b 21 Nb 1a 5.47 .
15 Co 2b 22 Nb 1a 2.79 .
15 Co 2b 23 Nb 1a 5.53 .
15 Co 2b 24 Nb 1a 2.68 .
16 Co 1a 17 Co 2b 2.34 .
16 Co 1a 18 Co 2b 2.34 .
16 Co 1a 19 Nb 1a 3.02 .
16 Co 1a 20 Nb 1a 2.98 .
16 Co 1a 21 Nb 1a 2.76 .
16 Co 1a 22 Nb 1a 2.78 .
16 Co 1a 23 Nb 1a 6.64 .
16 Co 1a 24 Nb 1a 6.64 .
17 Co 2b 18 Co 2b 2.34 .
17 Co 2b 19 Nb 1a 3.00 .
17 Co 2b 20 Nb 1a 2.99 .
17 Co 2b 21 Nb 1a 2.77 .
17 Co 2b 22 Nb 1a 2.77 .
17 Co 2b 23 Nb 1a 6.65 .
17 Co 2b 24 Nb 1a 6.62 .
18 Co 2b 19 Nb 1a 3.00 .
18 Co 2b 20 Nb 1a 2.99 .
18 Co 2b 21 Nb 1a 2.77 .
18 Co 2b 22 Nb 1a 2.77 .
18 Co 2b 23 Nb 1a 6.65 .
18 Co 2b 24 Nb 1a 6.62 .
19 Nb 1a 20 Nb 1a 5.35 .
19 Nb 1a 21 Nb 1a 4.93 .
19 Nb 1a 22 Nb 1a 3.00 .
19 Nb 1a 23 Nb 1a 7.10 .
19 Nb 1a 24 Nb 1a 4.45 .
20 Nb 1a 21 Nb 1a 2.99 .
20 Nb 1a 22 Nb 1a 4.93 .
20 Nb 1a 23 Nb 1a 4.47 .
20 Nb 1a 24 Nb 1a 7.14 .
21 Nb 1a 22 Nb 1a 2.87 .
21 Nb 1a 23 Nb 1a 4.79 .
21 Nb 1a 24 Nb 1a 7.61 .
22 Nb 1a 23 Nb 1a 7.66 .
22 Nb 1a 24 Nb 1a 4.74 .
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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