Material:

Nb2(FeCo)3

ID:

MMD-720

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)

-126.7 meV/atom

Formation energy above hull

33.4 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

19.59 μB/cell

Averaged magnetic moment

0.82 μB/atom

Magnetic polarization, Js = μ0Ms

0.76 T (= 604.8 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 0.836828 0.163169 0.754053 1.64 . .
2 Fe 1a -0.000838 0.000835 0.875954 1.57 . .
3 Fe 1a 0.165188 0.834808 0.498607 1.43 . .
4 Fe 1a 0.002042 -0.002039 0.377555 1.27 . .
5 Fe 1a 0.331747 0.668260 0.149101 2.46 . .
6 Fe 1a 0.330450 0.669548 0.849701 2.52 . .
7 Fe 1a 0.171016 0.828985 -0.000257 1.76 . .
8 Fe 2b 0.171189 0.344617 -0.000028 1.73 . .
9 Fe 2b 0.655383 0.828812 -0.000027 1.73 . .
10 Co 1a -0.001197 0.001201 0.123919 1.12 . .
11 Co 2b 0.838462 0.659414 0.752455 0.72 . .
12 Co 2b 0.340584 0.161538 0.752455 0.72 . .
13 Co 1a 0.834257 0.165748 0.248465 0.73 . .
14 Co 2b 0.834978 0.666022 0.249069 0.65 . .
15 Co 2b 0.333969 0.164969 0.249069 0.65 . .
16 Co 1a -0.000523 0.000525 0.624289 0.68 . .
17 Co 2b 0.164641 0.343569 0.499740 0.54 . .
18 Co 2b 0.656469 0.835366 0.499742 0.54 . .
19 Nb 1a 0.334686 0.665315 0.325912 -0.24 . .
20 Nb 1a 0.334616 0.665384 0.673226 -0.31 . .
21 Nb 1a 0.666640 0.333360 0.590446 -0.26 . .
22 Nb 1a 0.668211 0.331789 0.403752 -0.24 . .
23 Nb 1a 0.665026 0.334971 0.902786 -0.36 . .
24 Nb 1a 0.666175 0.333832 0.100016 -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 4.78 .
1 Fe 1a 4 Fe 1a 5.97 .
1 Fe 1a 5 Fe 1a 6.55 .
1 Fe 1a 6 Fe 1a 2.79 .
1 Fe 1a 7 Fe 1a 4.68 .
1 Fe 1a 8 Fe 2b 4.04 .
1 Fe 1a 9 Fe 2b 4.04 .
1 Fe 1a 10 Co 1a 5.87 .
1 Fe 1a 11 Co 2b 2.35 .
1 Fe 1a 12 Co 2b 2.35 .
1 Fe 1a 13 Co 1a 7.64 .
1 Fe 1a 14 Co 2b 8.00 .
1 Fe 1a 15 Co 2b 8.00 .
1 Fe 1a 16 Co 1a 2.41 .
1 Fe 1a 17 Co 2b 4.15 .
1 Fe 1a 18 Co 2b 4.15 .
1 Fe 1a 19 Nb 1a 7.03 .
1 Fe 1a 20 Nb 1a 2.68 .
1 Fe 1a 21 Nb 1a 2.89 .
1 Fe 1a 22 Nb 1a 5.59 .
1 Fe 1a 23 Nb 1a 2.70 .
1 Fe 1a 24 Nb 1a 5.53 .
2 Fe 1a 3 Fe 1a 5.99 .
2 Fe 1a 4 Fe 1a 7.70 .
2 Fe 1a 5 Fe 1a 5.03 .
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 3.83 .
2 Fe 1a 11 Co 2b 2.37 .
2 Fe 1a 12 Co 2b 2.37 .
2 Fe 1a 13 Co 1a 5.91 .
2 Fe 1a 14 Co 2b 5.93 .
2 Fe 1a 15 Co 2b 5.93 .
2 Fe 1a 16 Co 1a 3.89 .
2 Fe 1a 17 Co 2b 5.98 .
2 Fe 1a 18 Co 2b 5.98 .
2 Fe 1a 19 Nb 1a 7.47 .
2 Fe 1a 20 Nb 1a 4.15 .
2 Fe 1a 21 Nb 1a 5.19 .
2 Fe 1a 22 Nb 1a 7.79 .
2 Fe 1a 23 Nb 1a 2.76 .
2 Fe 1a 24 Nb 1a 4.41 .
3 Fe 1a 4 Fe 1a 2.30 .
3 Fe 1a 5 Fe 1a 5.57 .
3 Fe 1a 6 Fe 1a 5.59 .
3 Fe 1a 7 Fe 1a 7.71 .
3 Fe 1a 8 Fe 2b 8.05 .
3 Fe 1a 9 Fe 2b 8.05 .
3 Fe 1a 10 Co 1a 5.95 .
3 Fe 1a 11 Co 2b 4.15 .
3 Fe 1a 12 Co 2b 4.15 .
3 Fe 1a 13 Co 1a 4.72 .
3 Fe 1a 14 Co 2b 4.09 .
3 Fe 1a 15 Co 2b 4.09 .
3 Fe 1a 16 Co 1a 2.37 .
3 Fe 1a 17 Co 2b 2.33 .
3 Fe 1a 18 Co 2b 2.33 .
3 Fe 1a 19 Nb 1a 3.01 .
3 Fe 1a 20 Nb 1a 3.04 .
3 Fe 1a 21 Nb 1a 2.76 .
3 Fe 1a 22 Nb 1a 2.79 .
3 Fe 1a 23 Nb 1a 6.68 .
3 Fe 1a 24 Nb 1a 6.60 .
4 Fe 1a 5 Fe 1a 4.45 .
4 Fe 1a 6 Fe 1a 7.78 .
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 3.92 .
4 Fe 1a 11 Co 2b 5.96 .
4 Fe 1a 12 Co 2b 5.96 .
4 Fe 1a 13 Co 1a 2.42 .
4 Fe 1a 14 Co 2b 2.41 .
4 Fe 1a 15 Co 2b 2.41 .
4 Fe 1a 16 Co 1a 3.81 .
4 Fe 1a 17 Co 2b 2.36 .
4 Fe 1a 18 Co 2b 2.36 .
4 Fe 1a 19 Nb 1a 2.85 .
4 Fe 1a 20 Nb 1a 5.32 .
4 Fe 1a 21 Nb 1a 4.27 .
4 Fe 1a 22 Nb 1a 2.76 .
4 Fe 1a 23 Nb 1a 7.82 .
4 Fe 1a 24 Nb 1a 5.08 .
5 Fe 1a 6 Fe 1a 4.63 .
5 Fe 1a 7 Fe 1a 2.66 .
5 Fe 1a 8 Fe 2b 2.66 .
5 Fe 1a 9 Fe 2b 2.66 .
5 Fe 1a 10 Co 1a 2.76 .
5 Fe 1a 11 Co 2b 6.55 .
5 Fe 1a 12 Co 2b 6.55 .
5 Fe 1a 13 Co 1a 2.82 .
5 Fe 1a 14 Co 2b 2.81 .
5 Fe 1a 15 Co 2b 2.81 .
5 Fe 1a 16 Co 1a 7.83 .
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 7.35 .
5 Fe 1a 21 Nb 1a 7.35 .
5 Fe 1a 22 Nb 1a 4.79 .
5 Fe 1a 23 Nb 1a 4.69 .
5 Fe 1a 24 Nb 1a 2.84 .
6 Fe 1a 7 Fe 1a 2.66 .
6 Fe 1a 8 Fe 2b 2.68 .
6 Fe 1a 9 Fe 2b 2.68 .
6 Fe 1a 10 Co 1a 5.04 .
6 Fe 1a 11 Co 2b 2.75 .
6 Fe 1a 12 Co 2b 2.75 .
6 Fe 1a 13 Co 1a 6.60 .
6 Fe 1a 14 Co 2b 6.60 .
6 Fe 1a 15 Co 2b 6.60 .
6 Fe 1a 16 Co 1a 4.42 .
6 Fe 1a 17 Co 2b 5.57 .
6 Fe 1a 18 Co 2b 5.57 .
6 Fe 1a 19 Nb 1a 7.36 .
6 Fe 1a 20 Nb 1a 2.73 .
6 Fe 1a 21 Nb 1a 4.84 .
6 Fe 1a 22 Nb 1a 7.41 .
6 Fe 1a 23 Nb 1a 2.85 .
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 2.38 .
7 Fe 1a 11 Co 2b 4.06 .
7 Fe 1a 12 Co 2b 4.06 .
7 Fe 1a 13 Co 1a 4.71 .
7 Fe 1a 14 Co 2b 4.09 .
7 Fe 1a 15 Co 2b 4.09 .
7 Fe 1a 16 Co 1a 5.97 .
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 5.22 .
7 Fe 1a 21 Nb 1a 6.75 .
7 Fe 1a 22 Nb 1a 6.68 .
7 Fe 1a 23 Nb 1a 2.80 .
7 Fe 1a 24 Nb 1a 2.83 .
8 Fe 2b 9 Fe 2b 2.30 .
8 Fe 2b 10 Co 1a 2.38 .
8 Fe 2b 11 Co 2b 4.66 .
8 Fe 2b 12 Co 2b 4.09 .
8 Fe 2b 13 Co 1a 4.08 .
8 Fe 2b 14 Co 2b 4.70 .
8 Fe 2b 15 Co 2b 4.10 .
8 Fe 2b 16 Co 1a 5.97 .
8 Fe 2b 17 Co 2b 7.72 .
8 Fe 2b 18 Co 2b 8.06 .
8 Fe 2b 19 Nb 1a 5.21 .
8 Fe 2b 20 Nb 1a 5.22 .
8 Fe 2b 21 Nb 1a 6.75 .
8 Fe 2b 22 Nb 1a 6.67 .
8 Fe 2b 23 Nb 1a 2.80 .
8 Fe 2b 24 Nb 1a 2.83 .
9 Fe 2b 10 Co 1a 2.38 .
9 Fe 2b 11 Co 2b 4.09 .
9 Fe 2b 12 Co 2b 4.66 .
9 Fe 2b 13 Co 1a 4.08 .
9 Fe 2b 14 Co 2b 4.10 .
9 Fe 2b 15 Co 2b 4.70 .
9 Fe 2b 16 Co 1a 5.97 .
9 Fe 2b 17 Co 2b 8.06 .
9 Fe 2b 18 Co 2b 7.72 .
9 Fe 2b 19 Nb 1a 5.21 .
9 Fe 2b 20 Nb 1a 5.22 .
9 Fe 2b 21 Nb 1a 6.75 .
9 Fe 2b 22 Nb 1a 6.67 .
9 Fe 2b 23 Nb 1a 2.80 .
9 Fe 2b 24 Nb 1a 2.83 .
10 Co 1a 11 Co 2b 5.91 .
10 Co 1a 12 Co 2b 5.91 .
10 Co 1a 13 Co 1a 2.35 .
10 Co 1a 14 Co 2b 2.37 .
10 Co 1a 15 Co 2b 2.37 .
10 Co 1a 16 Co 1a 7.72 .
10 Co 1a 17 Co 2b 5.97 .
10 Co 1a 18 Co 2b 5.97 .
10 Co 1a 19 Nb 1a 4.14 .
10 Co 1a 20 Nb 1a 7.48 .
10 Co 1a 21 Nb 1a 7.71 .
10 Co 1a 22 Nb 1a 5.10 .
10 Co 1a 23 Nb 1a 4.38 .
10 Co 1a 24 Nb 1a 2.76 .
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 8.03 .
11 Co 2b 16 Co 1a 2.43 .
11 Co 2b 17 Co 2b 4.71 .
11 Co 2b 18 Co 2b 4.17 .
11 Co 2b 19 Nb 1a 6.99 .
11 Co 2b 20 Nb 1a 2.64 .
11 Co 2b 21 Nb 1a 2.84 .
11 Co 2b 22 Nb 1a 5.55 .
11 Co 2b 23 Nb 1a 2.68 .
11 Co 2b 24 Nb 1a 5.53 .
12 Co 2b 13 Co 1a 8.01 .
12 Co 2b 14 Co 2b 8.03 .
12 Co 2b 15 Co 2b 7.67 .
12 Co 2b 16 Co 1a 2.43 .
12 Co 2b 17 Co 2b 4.17 .
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 2.84 .
12 Co 2b 22 Nb 1a 5.55 .
12 Co 2b 23 Nb 1a 2.68 .
12 Co 2b 24 Nb 1a 5.53 .
13 Co 1a 14 Co 2b 2.37 .
13 Co 1a 15 Co 2b 2.37 .
13 Co 1a 16 Co 1a 5.96 .
13 Co 1a 17 Co 2b 4.11 .
13 Co 1a 18 Co 2b 4.11 .
13 Co 1a 19 Nb 1a 2.66 .
13 Co 1a 20 Nb 1a 6.98 .
13 Co 1a 21 Nb 1a 5.46 .
13 Co 1a 22 Nb 1a 2.76 .
13 Co 1a 23 Nb 1a 5.52 .
13 Co 1a 24 Nb 1a 2.68 .
14 Co 2b 15 Co 2b 2.37 .
14 Co 2b 16 Co 1a 5.96 .
14 Co 2b 17 Co 2b 4.71 .
14 Co 2b 18 Co 2b 4.13 .
14 Co 2b 19 Nb 1a 2.65 .
14 Co 2b 20 Nb 1a 6.97 .
14 Co 2b 21 Nb 1a 5.45 .
14 Co 2b 22 Nb 1a 2.76 .
14 Co 2b 23 Nb 1a 5.52 .
14 Co 2b 24 Nb 1a 2.68 .
15 Co 2b 16 Co 1a 5.96 .
15 Co 2b 17 Co 2b 4.13 .
15 Co 2b 18 Co 2b 4.71 .
15 Co 2b 19 Nb 1a 2.65 .
15 Co 2b 20 Nb 1a 6.97 .
15 Co 2b 21 Nb 1a 5.45 .
15 Co 2b 22 Nb 1a 2.76 .
15 Co 2b 23 Nb 1a 5.52 .
15 Co 2b 24 Nb 1a 2.68 .
16 Co 1a 17 Co 2b 2.38 .
16 Co 1a 18 Co 2b 2.38 .
16 Co 1a 19 Nb 1a 5.36 .
16 Co 1a 20 Nb 1a 2.83 .
16 Co 1a 21 Nb 1a 2.78 .
16 Co 1a 22 Nb 1a 4.36 .
16 Co 1a 23 Nb 1a 5.10 .
16 Co 1a 24 Nb 1a 7.84 .
17 Co 2b 18 Co 2b 2.33 .
17 Co 2b 19 Nb 1a 2.99 .
17 Co 2b 20 Nb 1a 2.99 .
17 Co 2b 21 Nb 1a 2.72 .
17 Co 2b 22 Nb 1a 2.76 .
17 Co 2b 23 Nb 1a 6.66 .
17 Co 2b 24 Nb 1a 6.60 .
18 Co 2b 19 Nb 1a 2.99 .
18 Co 2b 20 Nb 1a 2.99 .
18 Co 2b 21 Nb 1a 2.73 .
18 Co 2b 22 Nb 1a 2.76 .
18 Co 2b 23 Nb 1a 6.66 .
18 Co 2b 24 Nb 1a 6.60 .
19 Nb 1a 20 Nb 1a 5.37 .
19 Nb 1a 21 Nb 1a 4.91 .
19 Nb 1a 22 Nb 1a 2.99 .
19 Nb 1a 23 Nb 1a 7.08 .
19 Nb 1a 24 Nb 1a 4.43 .
20 Nb 1a 21 Nb 1a 3.01 .
20 Nb 1a 22 Nb 1a 4.98 .
20 Nb 1a 23 Nb 1a 4.47 .
20 Nb 1a 24 Nb 1a 7.13 .
21 Nb 1a 22 Nb 1a 2.88 .
21 Nb 1a 23 Nb 1a 4.83 .
21 Nb 1a 24 Nb 1a 7.58 .
22 Nb 1a 23 Nb 1a 7.71 .
22 Nb 1a 24 Nb 1a 4.69 .
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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