Material:

Nb2(FeCo)3

ID:

MMD-717

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)

-120.5 meV/atom

Formation energy above hull

39.7 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

18.41 μB/cell

Averaged magnetic moment

0.77 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 0.001450 -0.001463 0.124591 1.65 . .
2 Fe 1a 0.002635 -0.002813 0.875667 1.73 . .
3 Fe 1a 0.000089 0.000106 0.621741 1.38 . .
4 Fe 1a 0.000751 -0.000729 0.378590 1.44 . .
5 Fe 1a 0.164187 0.836201 0.500182 1.24 . .
6 Fe 1a 0.336823 0.663078 0.853291 2.48 . .
7 Fe 1a 0.173812 0.826124 0.000566 1.71 . .
8 Fe 2b 0.173134 0.340355 0.000342 1.72 . .
9 Fe 2b 0.659575 0.826773 0.000356 1.72 . .
10 Co 1a 0.832358 0.167595 0.753331 0.67 . .
11 Co 2b 0.832386 0.666172 0.751161 0.62 . .
12 Co 2b 0.333894 0.167777 0.751162 0.62 . .
13 Co 1a 0.831812 0.168373 0.247110 0.59 . .
14 Co 2b 0.831618 0.667863 0.248689 0.55 . .
15 Co 2b 0.332211 0.168468 0.248677 0.55 . .
16 Co 1a 0.336856 0.662292 0.145825 1.50 . .
17 Co 2b 0.164146 0.345820 0.499954 0.53 . .
18 Co 2b 0.654365 0.835859 0.499945 0.53 . .
19 Nb 1a 0.332930 0.666965 0.322206 -0.23 . .
20 Nb 1a 0.334455 0.665807 0.675593 -0.26 . .
21 Nb 1a 0.667047 0.333207 0.592693 -0.26 . .
22 Nb 1a 0.666346 0.333701 0.406525 -0.26 . .
23 Nb 1a 0.668563 0.331194 0.901548 -0.33 . .
24 Nb 1a 0.668557 0.331274 0.100255 -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 7.68 .
1 Fe 1a 4 Fe 1a 3.92 .
1 Fe 1a 5 Fe 1a 5.95 .
1 Fe 1a 6 Fe 1a 5.00 .
1 Fe 1a 7 Fe 1a 2.38 .
1 Fe 1a 8 Fe 2b 2.38 .
1 Fe 1a 9 Fe 2b 2.38 .
1 Fe 1a 10 Co 1a 5.90 .
1 Fe 1a 11 Co 2b 5.93 .
1 Fe 1a 12 Co 2b 5.93 .
1 Fe 1a 13 Co 1a 2.35 .
1 Fe 1a 14 Co 2b 2.35 .
1 Fe 1a 15 Co 2b 2.35 .
1 Fe 1a 16 Co 1a 2.74 .
1 Fe 1a 17 Co 2b 5.97 .
1 Fe 1a 18 Co 2b 5.97 .
1 Fe 1a 19 Nb 1a 4.09 .
1 Fe 1a 20 Nb 1a 7.46 .
1 Fe 1a 21 Nb 1a 7.73 .
1 Fe 1a 22 Nb 1a 5.14 .
1 Fe 1a 23 Nb 1a 4.40 .
1 Fe 1a 24 Nb 1a 2.76 .
2 Fe 1a 3 Fe 1a 3.92 .
2 Fe 1a 4 Fe 1a 7.68 .
2 Fe 1a 5 Fe 1a 5.95 .
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 2.35 .
2 Fe 1a 11 Co 2b 2.36 .
2 Fe 1a 12 Co 2b 2.36 .
2 Fe 1a 13 Co 1a 5.91 .
2 Fe 1a 14 Co 2b 5.92 .
2 Fe 1a 15 Co 2b 5.92 .
2 Fe 1a 16 Co 1a 4.99 .
2 Fe 1a 17 Co 2b 5.98 .
2 Fe 1a 18 Co 2b 5.98 .
2 Fe 1a 19 Nb 1a 7.41 .
2 Fe 1a 20 Nb 1a 4.12 .
2 Fe 1a 21 Nb 1a 5.15 .
2 Fe 1a 22 Nb 1a 7.74 .
2 Fe 1a 23 Nb 1a 2.76 .
2 Fe 1a 24 Nb 1a 4.42 .
3 Fe 1a 4 Fe 1a 3.76 .
3 Fe 1a 5 Fe 1a 2.31 .
3 Fe 1a 6 Fe 1a 4.50 .
3 Fe 1a 7 Fe 1a 6.02 .
3 Fe 1a 8 Fe 2b 6.01 .
3 Fe 1a 9 Fe 2b 6.01 .
3 Fe 1a 10 Co 1a 2.46 .
3 Fe 1a 11 Co 2b 2.42 .
3 Fe 1a 12 Co 2b 2.42 .
3 Fe 1a 13 Co 1a 5.95 .
3 Fe 1a 14 Co 2b 5.92 .
3 Fe 1a 15 Co 2b 5.92 .
3 Fe 1a 16 Co 1a 7.84 .
3 Fe 1a 17 Co 2b 2.36 .
3 Fe 1a 18 Co 2b 2.36 .
3 Fe 1a 19 Nb 1a 5.38 .
3 Fe 1a 20 Nb 1a 2.86 .
3 Fe 1a 21 Nb 1a 2.77 .
3 Fe 1a 22 Nb 1a 4.31 .
3 Fe 1a 23 Nb 1a 5.11 .
3 Fe 1a 24 Nb 1a 7.88 .
4 Fe 1a 5 Fe 1a 2.31 .
4 Fe 1a 6 Fe 1a 7.82 .
4 Fe 1a 7 Fe 1a 6.01 .
4 Fe 1a 8 Fe 2b 6.01 .
4 Fe 1a 9 Fe 2b 6.01 .
4 Fe 1a 10 Co 1a 5.95 .
4 Fe 1a 11 Co 2b 5.92 .
4 Fe 1a 12 Co 2b 5.92 .
4 Fe 1a 13 Co 1a 2.46 .
4 Fe 1a 14 Co 2b 2.42 .
4 Fe 1a 15 Co 2b 2.42 .
4 Fe 1a 16 Co 1a 4.51 .
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 5.34 .
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 5.64 .
5 Fe 1a 7 Fe 1a 7.72 .
5 Fe 1a 8 Fe 2b 8.08 .
5 Fe 1a 9 Fe 2b 8.08 .
5 Fe 1a 10 Co 1a 4.77 .
5 Fe 1a 11 Co 2b 4.11 .
5 Fe 1a 12 Co 2b 4.11 .
5 Fe 1a 13 Co 1a 4.77 .
5 Fe 1a 14 Co 2b 4.12 .
5 Fe 1a 15 Co 2b 4.12 .
5 Fe 1a 16 Co 1a 5.66 .
5 Fe 1a 17 Co 2b 2.32 .
5 Fe 1a 18 Co 2b 2.32 .
5 Fe 1a 19 Nb 1a 3.08 .
5 Fe 1a 20 Nb 1a 3.05 .
5 Fe 1a 21 Nb 1a 2.77 .
5 Fe 1a 22 Nb 1a 2.78 .
5 Fe 1a 23 Nb 1a 6.64 .
5 Fe 1a 24 Nb 1a 6.62 .
6 Fe 1a 7 Fe 1a 2.64 .
6 Fe 1a 8 Fe 2b 2.63 .
6 Fe 1a 9 Fe 2b 2.63 .
6 Fe 1a 10 Co 1a 2.83 .
6 Fe 1a 11 Co 2b 2.82 .
6 Fe 1a 12 Co 2b 2.82 .
6 Fe 1a 13 Co 1a 6.53 .
6 Fe 1a 14 Co 2b 6.54 .
6 Fe 1a 15 Co 2b 6.54 .
6 Fe 1a 16 Co 1a 4.52 .
6 Fe 1a 17 Co 2b 5.61 .
6 Fe 1a 18 Co 2b 5.61 .
6 Fe 1a 19 Nb 1a 7.24 .
6 Fe 1a 20 Nb 1a 2.75 .
6 Fe 1a 21 Nb 1a 4.85 .
6 Fe 1a 22 Nb 1a 7.41 .
6 Fe 1a 23 Nb 1a 2.82 .
6 Fe 1a 24 Nb 1a 4.69 .
7 Fe 1a 8 Fe 2b 2.30 .
7 Fe 1a 9 Fe 2b 2.30 .
7 Fe 1a 10 Co 1a 4.68 .
7 Fe 1a 11 Co 2b 4.10 .
7 Fe 1a 12 Co 2b 4.10 .
7 Fe 1a 13 Co 1a 4.67 .
7 Fe 1a 14 Co 2b 4.08 .
7 Fe 1a 15 Co 2b 4.08 .
7 Fe 1a 16 Co 1a 2.61 .
7 Fe 1a 17 Co 2b 8.04 .
7 Fe 1a 18 Co 2b 8.04 .
7 Fe 1a 19 Nb 1a 5.14 .
7 Fe 1a 20 Nb 1a 5.19 .
7 Fe 1a 21 Nb 1a 6.73 .
7 Fe 1a 22 Nb 1a 6.71 .
7 Fe 1a 23 Nb 1a 2.82 .
7 Fe 1a 24 Nb 1a 2.83 .
8 Fe 2b 9 Fe 2b 2.31 .
8 Fe 2b 10 Co 1a 4.06 .
8 Fe 2b 11 Co 2b 4.71 .
8 Fe 2b 12 Co 2b 4.09 .
8 Fe 2b 13 Co 1a 4.06 .
8 Fe 2b 14 Co 2b 4.69 .
8 Fe 2b 15 Co 2b 4.07 .
8 Fe 2b 16 Co 1a 2.61 .
8 Fe 2b 17 Co 2b 7.72 .
8 Fe 2b 18 Co 2b 8.06 .
8 Fe 2b 19 Nb 1a 5.15 .
8 Fe 2b 20 Nb 1a 5.19 .
8 Fe 2b 21 Nb 1a 6.73 .
8 Fe 2b 22 Nb 1a 6.70 .
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 4.09 .
9 Fe 2b 12 Co 2b 4.71 .
9 Fe 2b 13 Co 1a 4.06 .
9 Fe 2b 14 Co 2b 4.07 .
9 Fe 2b 15 Co 2b 4.69 .
9 Fe 2b 16 Co 1a 2.61 .
9 Fe 2b 17 Co 2b 8.06 .
9 Fe 2b 18 Co 2b 7.72 .
9 Fe 2b 19 Nb 1a 5.15 .
9 Fe 2b 20 Nb 1a 5.19 .
9 Fe 2b 21 Nb 1a 6.73 .
9 Fe 2b 22 Nb 1a 6.70 .
9 Fe 2b 23 Nb 1a 2.82 .
9 Fe 2b 24 Nb 1a 2.83 .
10 Co 1a 11 Co 2b 2.36 .
10 Co 1a 12 Co 2b 2.36 .
10 Co 1a 13 Co 1a 7.63 .
10 Co 1a 14 Co 2b 8.01 .
10 Co 1a 15 Co 2b 8.01 .
10 Co 1a 16 Co 1a 6.51 .
10 Co 1a 17 Co 2b 4.15 .
10 Co 1a 18 Co 2b 4.15 .
10 Co 1a 19 Nb 1a 7.07 .
10 Co 1a 20 Nb 1a 2.66 .
10 Co 1a 21 Nb 1a 2.83 .
10 Co 1a 22 Nb 1a 5.53 .
10 Co 1a 23 Nb 1a 2.66 .
10 Co 1a 24 Nb 1a 5.53 .
11 Co 2b 12 Co 2b 2.36 .
11 Co 2b 13 Co 1a 8.02 .
11 Co 2b 14 Co 2b 7.69 .
11 Co 2b 15 Co 2b 8.04 .
11 Co 2b 16 Co 1a 6.53 .
11 Co 2b 17 Co 2b 4.71 .
11 Co 2b 18 Co 2b 4.14 .
11 Co 2b 19 Nb 1a 7.04 .
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 2.70 .
11 Co 2b 24 Nb 1a 5.57 .
12 Co 2b 13 Co 1a 8.02 .
12 Co 2b 14 Co 2b 8.04 .
12 Co 2b 15 Co 2b 7.69 .
12 Co 2b 16 Co 1a 6.53 .
12 Co 2b 17 Co 2b 4.14 .
12 Co 2b 18 Co 2b 4.72 .
12 Co 2b 19 Nb 1a 7.04 .
12 Co 2b 20 Nb 1a 2.63 .
12 Co 2b 21 Nb 1a 2.80 .
12 Co 2b 22 Nb 1a 5.50 .
12 Co 2b 23 Nb 1a 2.70 .
12 Co 2b 24 Nb 1a 5.57 .
13 Co 1a 14 Co 2b 2.37 .
13 Co 1a 15 Co 2b 2.37 .
13 Co 1a 16 Co 1a 2.84 .
13 Co 1a 17 Co 2b 4.14 .
13 Co 1a 18 Co 2b 4.14 .
13 Co 1a 19 Nb 1a 2.64 .
13 Co 1a 20 Nb 1a 7.03 .
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 2.63 .
14 Co 2b 15 Co 2b 2.37 .
14 Co 2b 16 Co 1a 2.82 .
14 Co 2b 17 Co 2b 4.72 .
14 Co 2b 18 Co 2b 4.13 .
14 Co 2b 19 Nb 1a 2.62 .
14 Co 2b 20 Nb 1a 7.00 .
14 Co 2b 21 Nb 1a 5.49 .
14 Co 2b 22 Nb 1a 2.80 .
14 Co 2b 23 Nb 1a 5.54 .
14 Co 2b 24 Nb 1a 2.68 .
15 Co 2b 16 Co 1a 2.82 .
15 Co 2b 17 Co 2b 4.13 .
15 Co 2b 18 Co 2b 4.72 .
15 Co 2b 19 Nb 1a 2.62 .
15 Co 2b 20 Nb 1a 7.00 .
15 Co 2b 21 Nb 1a 5.49 .
15 Co 2b 22 Nb 1a 2.80 .
15 Co 2b 23 Nb 1a 5.54 .
15 Co 2b 24 Nb 1a 2.68 .
16 Co 1a 17 Co 2b 5.62 .
16 Co 1a 18 Co 2b 5.62 .
16 Co 1a 19 Nb 1a 2.73 .
16 Co 1a 20 Nb 1a 7.27 .
16 Co 1a 21 Nb 1a 7.42 .
16 Co 1a 22 Nb 1a 4.85 .
16 Co 1a 23 Nb 1a 4.65 .
16 Co 1a 24 Nb 1a 2.81 .
17 Co 2b 18 Co 2b 2.32 .
17 Co 2b 19 Nb 1a 3.05 .
17 Co 2b 20 Nb 1a 3.02 .
17 Co 2b 21 Nb 1a 2.73 .
17 Co 2b 22 Nb 1a 2.74 .
17 Co 2b 23 Nb 1a 6.62 .
17 Co 2b 24 Nb 1a 6.60 .
18 Co 2b 19 Nb 1a 3.05 .
18 Co 2b 20 Nb 1a 3.02 .
18 Co 2b 21 Nb 1a 2.73 .
18 Co 2b 22 Nb 1a 2.74 .
18 Co 2b 23 Nb 1a 6.62 .
18 Co 2b 24 Nb 1a 6.60 .
19 Nb 1a 20 Nb 1a 5.46 .
19 Nb 1a 21 Nb 1a 4.99 .
19 Nb 1a 22 Nb 1a 3.03 .
19 Nb 1a 23 Nb 1a 7.05 .
19 Nb 1a 24 Nb 1a 4.38 .
20 Nb 1a 21 Nb 1a 3.02 .
20 Nb 1a 22 Nb 1a 4.97 .
20 Nb 1a 23 Nb 1a 4.43 .
20 Nb 1a 24 Nb 1a 7.11 .
21 Nb 1a 22 Nb 1a 2.88 .
21 Nb 1a 23 Nb 1a 4.77 .
21 Nb 1a 24 Nb 1a 7.61 .
22 Nb 1a 23 Nb 1a 7.65 .
22 Nb 1a 24 Nb 1a 4.73 .
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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