Material:

Nb2(FeCo)3

ID:

MMD-715

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)

-126.3 meV/atom

Formation energy above hull

33.8 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

19.36 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 0.163416 0.836556 0.500089 1.23 . .
2 Fe 1a 0.003002 -0.002974 0.875478 1.72 . .
3 Fe 1a 0.000208 -0.000182 0.621667 1.37 . .
4 Fe 1a -0.000645 0.000621 0.378676 1.44 . .
5 Fe 1a 0.337244 0.662709 0.147438 2.46 . .
6 Fe 1a 0.336379 0.663608 0.850173 2.49 . .
7 Fe 1a 0.174312 0.825678 -0.000324 1.76 . .
8 Fe 2b 0.174020 0.341137 -0.000424 1.77 . .
9 Fe 2b 0.658870 0.825974 -0.000427 1.77 . .
10 Co 1a 0.832825 0.167161 0.753112 0.67 . .
11 Co 2b 0.832778 0.666196 0.750836 0.62 . .
12 Co 2b 0.333878 0.167365 0.750833 0.62 . .
13 Co 1a 0.831694 0.168218 0.247703 0.74 . .
14 Co 2b 0.831660 0.668022 0.249875 0.70 . .
15 Co 2b 0.331973 0.168351 0.249890 0.70 . .
16 Co 1a 0.002110 -0.002114 0.124535 1.14 . .
17 Co 2b 0.163737 0.346076 0.500224 0.52 . .
18 Co 2b 0.653953 0.836299 0.500230 0.52 . .
19 Nb 1a 0.333266 0.666723 0.324856 -0.25 . .
20 Nb 1a 0.333891 0.666081 0.675058 -0.26 . .
21 Nb 1a 0.666670 0.333293 0.593168 -0.26 . .
22 Nb 1a 0.666528 0.333416 0.406634 -0.26 . .
23 Nb 1a 0.668922 0.331076 0.901041 -0.34 . .
24 Nb 1a 0.669310 0.330708 0.099663 -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 5.95 .
1 Fe 1a 3 Fe 1a 2.31 .
1 Fe 1a 4 Fe 1a 2.31 .
1 Fe 1a 5 Fe 1a 5.63 .
1 Fe 1a 6 Fe 1a 5.59 .
1 Fe 1a 7 Fe 1a 7.72 .
1 Fe 1a 8 Fe 2b 8.07 .
1 Fe 1a 9 Fe 2b 8.07 .
1 Fe 1a 10 Co 1a 4.76 .
1 Fe 1a 11 Co 2b 4.10 .
1 Fe 1a 12 Co 2b 4.11 .
1 Fe 1a 13 Co 1a 4.76 .
1 Fe 1a 14 Co 2b 4.10 .
1 Fe 1a 15 Co 2b 4.10 .
1 Fe 1a 16 Co 1a 5.95 .
1 Fe 1a 17 Co 2b 2.33 .
1 Fe 1a 18 Co 2b 2.33 .
1 Fe 1a 19 Nb 1a 3.05 .
1 Fe 1a 20 Nb 1a 3.04 .
1 Fe 1a 21 Nb 1a 2.77 .
1 Fe 1a 22 Nb 1a 2.78 .
1 Fe 1a 23 Nb 1a 6.63 .
1 Fe 1a 24 Nb 1a 6.63 .
2 Fe 1a 3 Fe 1a 3.92 .
2 Fe 1a 4 Fe 1a 7.68 .
2 Fe 1a 5 Fe 1a 5.01 .
2 Fe 1a 6 Fe 1a 2.76 .
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 2.35 .
2 Fe 1a 11 Co 2b 2.36 .
2 Fe 1a 12 Co 2b 2.36 .
2 Fe 1a 13 Co 1a 5.92 .
2 Fe 1a 14 Co 2b 5.94 .
2 Fe 1a 15 Co 2b 5.94 .
2 Fe 1a 16 Co 1a 3.85 .
2 Fe 1a 17 Co 2b 5.97 .
2 Fe 1a 18 Co 2b 5.97 .
2 Fe 1a 19 Nb 1a 7.45 .
2 Fe 1a 20 Nb 1a 4.12 .
2 Fe 1a 21 Nb 1a 5.14 .
2 Fe 1a 22 Nb 1a 7.74 .
2 Fe 1a 23 Nb 1a 2.76 .
2 Fe 1a 24 Nb 1a 4.41 .
3 Fe 1a 4 Fe 1a 3.75 .
3 Fe 1a 5 Fe 1a 7.82 .
3 Fe 1a 6 Fe 1a 4.46 .
3 Fe 1a 7 Fe 1a 6.01 .
3 Fe 1a 8 Fe 2b 6.00 .
3 Fe 1a 9 Fe 2b 6.00 .
3 Fe 1a 10 Co 1a 2.45 .
3 Fe 1a 11 Co 2b 2.42 .
3 Fe 1a 12 Co 2b 2.42 .
3 Fe 1a 13 Co 1a 5.94 .
3 Fe 1a 14 Co 2b 5.90 .
3 Fe 1a 15 Co 2b 5.90 .
3 Fe 1a 16 Co 1a 7.68 .
3 Fe 1a 17 Co 2b 2.35 .
3 Fe 1a 18 Co 2b 2.35 .
3 Fe 1a 19 Nb 1a 5.34 .
3 Fe 1a 20 Nb 1a 2.86 .
3 Fe 1a 21 Nb 1a 2.77 .
3 Fe 1a 22 Nb 1a 4.30 .
3 Fe 1a 23 Nb 1a 5.10 .
3 Fe 1a 24 Nb 1a 7.87 .
4 Fe 1a 5 Fe 1a 4.49 .
4 Fe 1a 6 Fe 1a 7.78 .
4 Fe 1a 7 Fe 1a 6.03 .
4 Fe 1a 8 Fe 2b 6.02 .
4 Fe 1a 9 Fe 2b 6.02 .
4 Fe 1a 10 Co 1a 5.94 .
4 Fe 1a 11 Co 2b 5.91 .
4 Fe 1a 12 Co 2b 5.91 .
4 Fe 1a 13 Co 1a 2.45 .
4 Fe 1a 14 Co 2b 2.41 .
4 Fe 1a 15 Co 2b 2.41 .
4 Fe 1a 16 Co 1a 3.93 .
4 Fe 1a 17 Co 2b 2.35 .
4 Fe 1a 18 Co 2b 2.35 .
4 Fe 1a 19 Nb 1a 2.86 .
4 Fe 1a 20 Nb 1a 5.33 .
4 Fe 1a 21 Nb 1a 4.29 .
4 Fe 1a 22 Nb 1a 2.77 .
4 Fe 1a 23 Nb 1a 7.86 .
4 Fe 1a 24 Nb 1a 5.09 .
5 Fe 1a 6 Fe 1a 4.59 .
5 Fe 1a 7 Fe 1a 2.65 .
5 Fe 1a 8 Fe 2b 2.64 .
5 Fe 1a 9 Fe 2b 2.64 .
5 Fe 1a 10 Co 1a 6.54 .
5 Fe 1a 11 Co 2b 6.56 .
5 Fe 1a 12 Co 2b 6.56 .
5 Fe 1a 13 Co 1a 2.83 .
5 Fe 1a 14 Co 2b 2.82 .
5 Fe 1a 15 Co 2b 2.82 .
5 Fe 1a 16 Co 1a 2.75 .
5 Fe 1a 17 Co 2b 5.60 .
5 Fe 1a 18 Co 2b 5.60 .
5 Fe 1a 19 Nb 1a 2.74 .
5 Fe 1a 20 Nb 1a 7.30 .
5 Fe 1a 21 Nb 1a 7.40 .
5 Fe 1a 22 Nb 1a 4.83 .
5 Fe 1a 23 Nb 1a 4.68 .
5 Fe 1a 24 Nb 1a 2.82 .
6 Fe 1a 7 Fe 1a 2.67 .
6 Fe 1a 8 Fe 2b 2.66 .
6 Fe 1a 9 Fe 2b 2.66 .
6 Fe 1a 10 Co 1a 2.80 .
6 Fe 1a 11 Co 2b 2.80 .
6 Fe 1a 12 Co 2b 2.80 .
6 Fe 1a 13 Co 1a 6.58 .
6 Fe 1a 14 Co 2b 6.60 .
6 Fe 1a 15 Co 2b 6.60 .
6 Fe 1a 16 Co 1a 5.04 .
6 Fe 1a 17 Co 2b 5.56 .
6 Fe 1a 18 Co 2b 5.56 .
6 Fe 1a 19 Nb 1a 7.33 .
6 Fe 1a 20 Nb 1a 2.71 .
6 Fe 1a 21 Nb 1a 4.81 .
6 Fe 1a 22 Nb 1a 7.37 .
6 Fe 1a 23 Nb 1a 2.84 .
6 Fe 1a 24 Nb 1a 4.73 .
7 Fe 1a 8 Fe 2b 2.30 .
7 Fe 1a 9 Fe 2b 2.30 .
7 Fe 1a 10 Co 1a 4.67 .
7 Fe 1a 11 Co 2b 4.09 .
7 Fe 1a 12 Co 2b 4.09 .
7 Fe 1a 13 Co 1a 4.69 .
7 Fe 1a 14 Co 2b 4.11 .
7 Fe 1a 15 Co 2b 4.11 .
7 Fe 1a 16 Co 1a 2.39 .
7 Fe 1a 17 Co 2b 8.04 .
7 Fe 1a 18 Co 2b 8.04 .
7 Fe 1a 19 Nb 1a 5.19 .
7 Fe 1a 20 Nb 1a 5.18 .
7 Fe 1a 21 Nb 1a 6.71 .
7 Fe 1a 22 Nb 1a 6.72 .
7 Fe 1a 23 Nb 1a 2.82 .
7 Fe 1a 24 Nb 1a 2.83 .
8 Fe 2b 9 Fe 2b 2.30 .
8 Fe 2b 10 Co 1a 4.06 .
8 Fe 2b 11 Co 2b 4.70 .
8 Fe 2b 12 Co 2b 4.08 .
8 Fe 2b 13 Co 1a 4.08 .
8 Fe 2b 14 Co 2b 4.72 .
8 Fe 2b 15 Co 2b 4.10 .
8 Fe 2b 16 Co 1a 2.39 .
8 Fe 2b 17 Co 2b 7.72 .
8 Fe 2b 18 Co 2b 8.05 .
8 Fe 2b 19 Nb 1a 5.20 .
8 Fe 2b 20 Nb 1a 5.19 .
8 Fe 2b 21 Nb 1a 6.71 .
8 Fe 2b 22 Nb 1a 6.71 .
8 Fe 2b 23 Nb 1a 2.82 .
8 Fe 2b 24 Nb 1a 2.83 .
9 Fe 2b 10 Co 1a 4.06 .
9 Fe 2b 11 Co 2b 4.08 .
9 Fe 2b 12 Co 2b 4.70 .
9 Fe 2b 13 Co 1a 4.08 .
9 Fe 2b 14 Co 2b 4.10 .
9 Fe 2b 15 Co 2b 4.72 .
9 Fe 2b 16 Co 1a 2.39 .
9 Fe 2b 17 Co 2b 8.05 .
9 Fe 2b 18 Co 2b 7.72 .
9 Fe 2b 19 Nb 1a 5.20 .
9 Fe 2b 20 Nb 1a 5.19 .
9 Fe 2b 21 Nb 1a 6.71 .
9 Fe 2b 22 Nb 1a 6.72 .
9 Fe 2b 23 Nb 1a 2.82 .
9 Fe 2b 24 Nb 1a 2.83 .
10 Co 1a 11 Co 2b 2.37 .
10 Co 1a 12 Co 2b 2.37 .
10 Co 1a 13 Co 1a 7.64 .
10 Co 1a 14 Co 2b 8.03 .
10 Co 1a 15 Co 2b 8.03 .
10 Co 1a 16 Co 1a 5.90 .
10 Co 1a 17 Co 2b 4.14 .
10 Co 1a 18 Co 2b 4.14 .
10 Co 1a 19 Nb 1a 7.03 .
10 Co 1a 20 Nb 1a 2.66 .
10 Co 1a 21 Nb 1a 2.82 .
10 Co 1a 22 Nb 1a 5.52 .
10 Co 1a 23 Nb 1a 2.65 .
10 Co 1a 24 Nb 1a 5.52 .
11 Co 2b 12 Co 2b 2.36 .
11 Co 2b 13 Co 1a 8.03 .
11 Co 2b 14 Co 2b 7.71 .
11 Co 2b 15 Co 2b 8.07 .
11 Co 2b 16 Co 1a 5.93 .
11 Co 2b 17 Co 2b 4.70 .
11 Co 2b 18 Co 2b 4.13 .
11 Co 2b 19 Nb 1a 6.99 .
11 Co 2b 20 Nb 1a 2.64 .
11 Co 2b 21 Nb 1a 2.79 .
11 Co 2b 22 Nb 1a 5.49 .
11 Co 2b 23 Nb 1a 2.70 .
11 Co 2b 24 Nb 1a 5.56 .
12 Co 2b 13 Co 1a 8.03 .
12 Co 2b 14 Co 2b 8.07 .
12 Co 2b 15 Co 2b 7.71 .
12 Co 2b 16 Co 1a 5.93 .
12 Co 2b 17 Co 2b 4.13 .
12 Co 2b 18 Co 2b 4.71 .
12 Co 2b 19 Nb 1a 6.99 .
12 Co 2b 20 Nb 1a 2.64 .
12 Co 2b 21 Nb 1a 2.79 .
12 Co 2b 22 Nb 1a 5.49 .
12 Co 2b 23 Nb 1a 2.70 .
12 Co 2b 24 Nb 1a 5.56 .
13 Co 1a 14 Co 2b 2.37 .
13 Co 1a 15 Co 2b 2.37 .
13 Co 1a 16 Co 1a 2.36 .
13 Co 1a 17 Co 2b 4.13 .
13 Co 1a 18 Co 2b 4.13 .
13 Co 1a 19 Nb 1a 2.65 .
13 Co 1a 20 Nb 1a 7.02 .
13 Co 1a 21 Nb 1a 5.51 .
13 Co 1a 22 Nb 1a 2.81 .
13 Co 1a 23 Nb 1a 5.52 .
13 Co 1a 24 Nb 1a 2.65 .
14 Co 2b 15 Co 2b 2.37 .
14 Co 2b 16 Co 1a 2.36 .
14 Co 2b 17 Co 2b 4.71 .
14 Co 2b 18 Co 2b 4.12 .
14 Co 2b 19 Nb 1a 2.63 .
14 Co 2b 20 Nb 1a 6.98 .
14 Co 2b 21 Nb 1a 5.48 .
14 Co 2b 22 Nb 1a 2.78 .
14 Co 2b 23 Nb 1a 5.56 .
14 Co 2b 24 Nb 1a 2.70 .
15 Co 2b 16 Co 1a 2.36 .
15 Co 2b 17 Co 2b 4.12 .
15 Co 2b 18 Co 2b 4.71 .
15 Co 2b 19 Nb 1a 2.63 .
15 Co 2b 20 Nb 1a 6.98 .
15 Co 2b 21 Nb 1a 5.48 .
15 Co 2b 22 Nb 1a 2.78 .
15 Co 2b 23 Nb 1a 5.56 .
15 Co 2b 24 Nb 1a 2.70 .
16 Co 1a 17 Co 2b 5.98 .
16 Co 1a 18 Co 2b 5.98 .
16 Co 1a 19 Nb 1a 4.12 .
16 Co 1a 20 Nb 1a 7.46 .
16 Co 1a 21 Nb 1a 7.74 .
16 Co 1a 22 Nb 1a 5.14 .
16 Co 1a 23 Nb 1a 4.41 .
16 Co 1a 24 Nb 1a 2.76 .
17 Co 2b 18 Co 2b 2.32 .
17 Co 2b 19 Nb 1a 3.01 .
17 Co 2b 20 Nb 1a 3.00 .
17 Co 2b 21 Nb 1a 2.73 .
17 Co 2b 22 Nb 1a 2.74 .
17 Co 2b 23 Nb 1a 6.61 .
17 Co 2b 24 Nb 1a 6.61 .
18 Co 2b 19 Nb 1a 3.01 .
18 Co 2b 20 Nb 1a 3.00 .
18 Co 2b 21 Nb 1a 2.73 .
18 Co 2b 22 Nb 1a 2.74 .
18 Co 2b 23 Nb 1a 6.61 .
18 Co 2b 24 Nb 1a 6.61 .
19 Nb 1a 20 Nb 1a 5.41 .
19 Nb 1a 21 Nb 1a 4.97 .
19 Nb 1a 22 Nb 1a 3.01 .
19 Nb 1a 23 Nb 1a 7.09 .
19 Nb 1a 24 Nb 1a 4.42 .
20 Nb 1a 21 Nb 1a 3.01 .
20 Nb 1a 22 Nb 1a 4.97 .
20 Nb 1a 23 Nb 1a 4.43 .
20 Nb 1a 24 Nb 1a 7.10 .
21 Nb 1a 22 Nb 1a 2.88 .
21 Nb 1a 23 Nb 1a 4.76 .
21 Nb 1a 24 Nb 1a 7.62 .
22 Nb 1a 23 Nb 1a 7.64 .
22 Nb 1a 24 Nb 1a 4.74 .
23 Nb 1a 24 Nb 1a 3.07 .
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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