Material:

Nb2(FeCo)3

ID:

MMD-718

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

18.49 μB/cell

Averaged magnetic moment

0.77 μB/atom

Magnetic polarization, Js = μ0Ms

0.72 T (= 573.0 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 -0.003720 0.003712 0.122586 1.67 . .
2 Fe 1a -0.003160 0.003164 0.877152 1.53 . .
3 Fe 1a -0.004188 0.004179 0.624504 1.33 . .
4 Fe 1a 0.000997 -0.001010 0.375925 1.52 . .
5 Fe 1a 0.333400 0.666616 0.150080 2.48 . .
6 Fe 1a 0.332650 0.667426 0.850054 2.50 . .
7 Fe 1a 0.837645 0.162351 0.753314 1.49 . .
8 Fe 2b 0.173855 0.342963 0.000008 1.60 . .
9 Fe 2b 0.657033 0.826144 0.000008 1.60 . .
10 Co 1a 0.172464 0.827532 0.000538 1.06 . .
11 Co 2b 0.838742 0.659725 0.752735 0.70 . .
12 Co 2b 0.340262 0.161257 0.752734 0.70 . .
13 Co 1a 0.832379 0.167607 0.247886 0.63 . .
14 Co 2b 0.831899 0.665925 0.247057 0.67 . .
15 Co 2b 0.334057 0.168087 0.247056 0.67 . .
16 Co 1a 0.167670 0.832323 0.500627 0.41 . .
17 Co 2b 0.167014 0.338267 0.499629 0.36 . .
18 Co 2b 0.661694 0.832970 0.499625 0.36 . .
19 Nb 1a 0.331674 0.668331 0.325019 -0.26 . .
20 Nb 1a 0.333871 0.666125 0.673001 -0.28 . .
21 Nb 1a 0.666029 0.333971 0.593313 -0.24 . .
22 Nb 1a 0.665732 0.334240 0.406621 -0.23 . .
23 Nb 1a 0.665606 0.334409 0.902864 -0.34 . .
24 Nb 1a 0.666395 0.333686 0.097665 -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 1a 2 Fe 1a 3.79 .
1 Fe 1a 3 Fe 1a 7.70 .
1 Fe 1a 4 Fe 1a 3.91 .
1 Fe 1a 5 Fe 1a 2.75 .
1 Fe 1a 6 Fe 1a 5.02 .
1 Fe 1a 7 Fe 1a 5.85 .
1 Fe 1a 8 Fe 2b 2.35 .
1 Fe 1a 9 Fe 2b 2.35 .
1 Fe 1a 10 Co 1a 2.38 .
1 Fe 1a 11 Co 2b 5.89 .
1 Fe 1a 12 Co 2b 5.89 .
1 Fe 1a 13 Co 1a 2.36 .
1 Fe 1a 14 Co 2b 2.37 .
1 Fe 1a 15 Co 2b 2.37 .
1 Fe 1a 16 Co 1a 6.01 .
1 Fe 1a 17 Co 2b 5.99 .
1 Fe 1a 18 Co 2b 5.99 .
1 Fe 1a 19 Nb 1a 4.15 .
1 Fe 1a 20 Nb 1a 7.46 .
1 Fe 1a 21 Nb 1a 7.76 .
1 Fe 1a 22 Nb 1a 5.16 .
1 Fe 1a 23 Nb 1a 4.35 .
1 Fe 1a 24 Nb 1a 2.74 .
2 Fe 1a 3 Fe 1a 3.90 .
2 Fe 1a 4 Fe 1a 7.71 .
2 Fe 1a 5 Fe 1a 5.02 .
2 Fe 1a 6 Fe 1a 2.76 .
2 Fe 1a 7 Fe 1a 2.32 .
2 Fe 1a 8 Fe 2b 2.36 .
2 Fe 1a 9 Fe 2b 2.36 .
2 Fe 1a 10 Co 1a 2.39 .
2 Fe 1a 11 Co 2b 2.38 .
2 Fe 1a 12 Co 2b 2.38 .
2 Fe 1a 13 Co 1a 5.88 .
2 Fe 1a 14 Co 2b 5.88 .
2 Fe 1a 15 Co 2b 5.88 .
2 Fe 1a 16 Co 1a 5.98 .
2 Fe 1a 17 Co 2b 5.99 .
2 Fe 1a 18 Co 2b 5.99 .
2 Fe 1a 19 Nb 1a 7.44 .
2 Fe 1a 20 Nb 1a 4.17 .
2 Fe 1a 21 Nb 1a 5.16 .
2 Fe 1a 22 Nb 1a 7.76 .
2 Fe 1a 23 Nb 1a 2.75 .
2 Fe 1a 24 Nb 1a 4.36 .
3 Fe 1a 4 Fe 1a 3.84 .
3 Fe 1a 5 Fe 1a 7.82 .
3 Fe 1a 6 Fe 1a 4.42 .
3 Fe 1a 7 Fe 1a 2.38 .
3 Fe 1a 8 Fe 2b 5.97 .
3 Fe 1a 9 Fe 2b 5.97 .
3 Fe 1a 10 Co 1a 5.99 .
3 Fe 1a 11 Co 2b 2.44 .
3 Fe 1a 12 Co 2b 2.44 .
3 Fe 1a 13 Co 1a 5.97 .
3 Fe 1a 14 Co 2b 5.99 .
3 Fe 1a 15 Co 2b 5.99 .
3 Fe 1a 16 Co 1a 2.38 .
3 Fe 1a 17 Co 2b 2.37 .
3 Fe 1a 18 Co 2b 2.37 .
3 Fe 1a 19 Nb 1a 5.37 .
3 Fe 1a 20 Nb 1a 2.82 .
3 Fe 1a 21 Nb 1a 2.75 .
3 Fe 1a 22 Nb 1a 4.32 .
3 Fe 1a 23 Nb 1a 5.08 .
3 Fe 1a 24 Nb 1a 7.79 .
4 Fe 1a 5 Fe 1a 4.43 .
4 Fe 1a 6 Fe 1a 7.81 .
4 Fe 1a 7 Fe 1a 5.98 .
4 Fe 1a 8 Fe 2b 5.98 .
4 Fe 1a 9 Fe 2b 5.98 .
4 Fe 1a 10 Co 1a 5.97 .
4 Fe 1a 11 Co 2b 5.99 .
4 Fe 1a 12 Co 2b 5.99 .
4 Fe 1a 13 Co 1a 2.41 .
4 Fe 1a 14 Co 2b 2.42 .
4 Fe 1a 15 Co 2b 2.42 .
4 Fe 1a 16 Co 1a 2.36 .
4 Fe 1a 17 Co 2b 2.37 .
4 Fe 1a 18 Co 2b 2.36 .
4 Fe 1a 19 Nb 1a 2.83 .
4 Fe 1a 20 Nb 1a 5.34 .
4 Fe 1a 21 Nb 1a 4.33 .
4 Fe 1a 22 Nb 1a 2.77 .
4 Fe 1a 23 Nb 1a 7.80 .
4 Fe 1a 24 Nb 1a 5.09 .
5 Fe 1a 6 Fe 1a 4.64 .
5 Fe 1a 7 Fe 1a 6.57 .
5 Fe 1a 8 Fe 2b 2.67 .
5 Fe 1a 9 Fe 2b 2.67 .
5 Fe 1a 10 Co 1a 2.66 .
5 Fe 1a 11 Co 2b 6.57 .
5 Fe 1a 12 Co 2b 6.57 .
5 Fe 1a 13 Co 1a 2.81 .
5 Fe 1a 14 Co 2b 2.80 .
5 Fe 1a 15 Co 2b 2.80 .
5 Fe 1a 16 Co 1a 5.58 .
5 Fe 1a 17 Co 2b 5.57 .
5 Fe 1a 18 Co 2b 5.57 .
5 Fe 1a 19 Nb 1a 2.70 .
5 Fe 1a 20 Nb 1a 7.37 .
5 Fe 1a 21 Nb 1a 7.37 .
5 Fe 1a 22 Nb 1a 4.81 .
5 Fe 1a 23 Nb 1a 4.69 .
5 Fe 1a 24 Nb 1a 2.85 .
6 Fe 1a 7 Fe 1a 2.80 .
6 Fe 1a 8 Fe 2b 2.67 .
6 Fe 1a 9 Fe 2b 2.67 .
6 Fe 1a 10 Co 1a 2.67 .
6 Fe 1a 11 Co 2b 2.77 .
6 Fe 1a 12 Co 2b 2.77 .
6 Fe 1a 13 Co 1a 6.59 .
6 Fe 1a 14 Co 2b 6.58 .
6 Fe 1a 15 Co 2b 6.58 .
6 Fe 1a 16 Co 1a 5.57 .
6 Fe 1a 17 Co 2b 5.58 .
6 Fe 1a 18 Co 2b 5.58 .
6 Fe 1a 19 Nb 1a 7.34 .
6 Fe 1a 20 Nb 1a 2.74 .
6 Fe 1a 21 Nb 1a 4.82 .
6 Fe 1a 22 Nb 1a 7.38 .
6 Fe 1a 23 Nb 1a 2.85 .
6 Fe 1a 24 Nb 1a 4.70 .
7 Fe 1a 8 Fe 2b 4.05 .
7 Fe 1a 9 Fe 2b 4.05 .
7 Fe 1a 10 Co 1a 4.70 .
7 Fe 1a 11 Co 2b 2.36 .
7 Fe 1a 12 Co 2b 2.36 .
7 Fe 1a 13 Co 1a 7.64 .
7 Fe 1a 14 Co 2b 7.98 .
7 Fe 1a 15 Co 2b 7.98 .
7 Fe 1a 16 Co 1a 4.75 .
7 Fe 1a 17 Co 2b 4.15 .
7 Fe 1a 18 Co 2b 4.15 .
7 Fe 1a 19 Nb 1a 7.03 .
7 Fe 1a 20 Nb 1a 2.68 .
7 Fe 1a 21 Nb 1a 2.85 .
7 Fe 1a 22 Nb 1a 5.54 .
7 Fe 1a 23 Nb 1a 2.71 .
7 Fe 1a 24 Nb 1a 5.50 .
8 Fe 2b 9 Fe 2b 2.29 .
8 Fe 2b 10 Co 1a 2.30 .
8 Fe 2b 11 Co 2b 4.66 .
8 Fe 2b 12 Co 2b 4.08 .
8 Fe 2b 13 Co 1a 4.08 .
8 Fe 2b 14 Co 2b 4.68 .
8 Fe 2b 15 Co 2b 4.06 .
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 5.20 .
8 Fe 2b 20 Nb 1a 5.22 .
8 Fe 2b 21 Nb 1a 6.71 .
8 Fe 2b 22 Nb 1a 6.71 .
8 Fe 2b 23 Nb 1a 2.79 .
8 Fe 2b 24 Nb 1a 2.80 .
9 Fe 2b 10 Co 1a 2.30 .
9 Fe 2b 11 Co 2b 4.08 .
9 Fe 2b 12 Co 2b 4.66 .
9 Fe 2b 13 Co 1a 4.08 .
9 Fe 2b 14 Co 2b 4.06 .
9 Fe 2b 15 Co 2b 4.68 .
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 5.20 .
9 Fe 2b 20 Nb 1a 5.22 .
9 Fe 2b 21 Nb 1a 6.71 .
9 Fe 2b 22 Nb 1a 6.71 .
9 Fe 2b 23 Nb 1a 2.79 .
9 Fe 2b 24 Nb 1a 2.80 .
10 Co 1a 11 Co 2b 4.07 .
10 Co 1a 12 Co 2b 4.07 .
10 Co 1a 13 Co 1a 4.68 .
10 Co 1a 14 Co 2b 4.06 .
10 Co 1a 15 Co 2b 4.06 .
10 Co 1a 16 Co 1a 7.72 .
10 Co 1a 17 Co 2b 8.05 .
10 Co 1a 18 Co 2b 8.05 .
10 Co 1a 19 Nb 1a 5.18 .
10 Co 1a 20 Nb 1a 5.23 .
10 Co 1a 21 Nb 1a 6.72 .
10 Co 1a 22 Nb 1a 6.71 .
10 Co 1a 23 Nb 1a 2.81 .
10 Co 1a 24 Nb 1a 2.81 .
11 Co 2b 12 Co 2b 2.36 .
11 Co 2b 13 Co 1a 7.99 .
11 Co 2b 14 Co 2b 7.64 .
11 Co 2b 15 Co 2b 7.99 .
11 Co 2b 16 Co 1a 4.12 .
11 Co 2b 17 Co 2b 4.73 .
11 Co 2b 18 Co 2b 4.17 .
11 Co 2b 19 Nb 1a 7.00 .
11 Co 2b 20 Nb 1a 2.64 .
11 Co 2b 21 Nb 1a 2.80 .
11 Co 2b 22 Nb 1a 5.51 .
11 Co 2b 23 Nb 1a 2.68 .
11 Co 2b 24 Nb 1a 5.49 .
12 Co 2b 13 Co 1a 7.99 .
12 Co 2b 14 Co 2b 7.99 .
12 Co 2b 15 Co 2b 7.64 .
12 Co 2b 16 Co 1a 4.12 .
12 Co 2b 17 Co 2b 4.17 .
12 Co 2b 18 Co 2b 4.73 .
12 Co 2b 19 Nb 1a 7.00 .
12 Co 2b 20 Nb 1a 2.64 .
12 Co 2b 21 Nb 1a 2.80 .
12 Co 2b 22 Nb 1a 5.51 .
12 Co 2b 23 Nb 1a 2.68 .
12 Co 2b 24 Nb 1a 5.49 .
13 Co 1a 14 Co 2b 2.36 .
13 Co 1a 15 Co 2b 2.36 .
13 Co 1a 16 Co 1a 4.76 .
13 Co 1a 17 Co 2b 4.12 .
13 Co 1a 18 Co 2b 4.12 .
13 Co 1a 19 Nb 1a 2.65 .
13 Co 1a 20 Nb 1a 6.98 .
13 Co 1a 21 Nb 1a 5.51 .
13 Co 1a 22 Nb 1a 2.81 .
13 Co 1a 23 Nb 1a 5.50 .
13 Co 1a 24 Nb 1a 2.69 .
14 Co 2b 15 Co 2b 2.36 .
14 Co 2b 16 Co 1a 4.15 .
14 Co 2b 17 Co 2b 4.76 .
14 Co 2b 18 Co 2b 4.14 .
14 Co 2b 19 Nb 1a 2.65 .
14 Co 2b 20 Nb 1a 6.99 .
14 Co 2b 21 Nb 1a 5.52 .
14 Co 2b 22 Nb 1a 2.82 .
14 Co 2b 23 Nb 1a 5.49 .
14 Co 2b 24 Nb 1a 2.68 .
15 Co 2b 16 Co 1a 4.15 .
15 Co 2b 17 Co 2b 4.14 .
15 Co 2b 18 Co 2b 4.76 .
15 Co 2b 19 Nb 1a 2.65 .
15 Co 2b 20 Nb 1a 6.99 .
15 Co 2b 21 Nb 1a 5.52 .
15 Co 2b 22 Nb 1a 2.82 .
15 Co 2b 23 Nb 1a 5.49 .
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 3.03 .
16 Co 1a 20 Nb 1a 2.99 .
16 Co 1a 21 Nb 1a 2.77 .
16 Co 1a 22 Nb 1a 2.78 .
16 Co 1a 23 Nb 1a 6.65 .
16 Co 1a 24 Nb 1a 6.66 .
17 Co 2b 18 Co 2b 2.35 .
17 Co 2b 19 Nb 1a 3.02 .
17 Co 2b 20 Nb 1a 3.00 .
17 Co 2b 21 Nb 1a 2.77 .
17 Co 2b 22 Nb 1a 2.77 .
17 Co 2b 23 Nb 1a 6.66 .
17 Co 2b 24 Nb 1a 6.64 .
18 Co 2b 19 Nb 1a 3.02 .
18 Co 2b 20 Nb 1a 3.00 .
18 Co 2b 21 Nb 1a 2.77 .
18 Co 2b 22 Nb 1a 2.77 .
18 Co 2b 23 Nb 1a 6.66 .
18 Co 2b 24 Nb 1a 6.64 .
19 Nb 1a 20 Nb 1a 5.38 .
19 Nb 1a 21 Nb 1a 4.96 .
19 Nb 1a 22 Nb 1a 3.01 .
19 Nb 1a 23 Nb 1a 7.07 .
19 Nb 1a 24 Nb 1a 4.45 .
20 Nb 1a 21 Nb 1a 2.99 .
20 Nb 1a 22 Nb 1a 4.94 .
20 Nb 1a 23 Nb 1a 4.48 .
20 Nb 1a 24 Nb 1a 7.11 .
21 Nb 1a 22 Nb 1a 2.88 .
21 Nb 1a 23 Nb 1a 4.78 .
21 Nb 1a 24 Nb 1a 7.66 .
22 Nb 1a 23 Nb 1a 7.67 .
22 Nb 1a 24 Nb 1a 4.77 .
23 Nb 1a 24 Nb 1a 3.01 .
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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