Material:

Nb2(FeCo)3

ID:

MMD-721

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)

-118.7 meV/atom

Formation energy above hull

41.4 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

18.08 μB/cell

Averaged magnetic moment

0.75 μB/atom

Magnetic polarization, Js = μ0Ms

0.70 T (= 557.0 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 -0.002729 0.002760 0.123235 1.65 . .
2 Fe 1a -0.003492 0.003505 0.876697 1.54 . .
3 Fe 1a -0.001303 0.001286 0.622960 1.19 . .
4 Fe 1a 0.002732 -0.002752 0.378216 1.39 . .
5 Fe 1a 0.836717 0.163265 0.754133 1.53 . .
6 Fe 1a 0.332097 0.667901 0.850752 2.50 . .
7 Fe 1a 0.165712 0.834263 0.500194 1.28 . .
8 Fe 2b 0.173175 0.343753 0.000485 1.63 . .
9 Fe 2b 0.656309 0.826860 0.000477 1.63 . .
10 Co 1a 0.333350 0.666678 0.148114 1.48 . .
11 Co 2b 0.839212 0.659344 0.752116 0.70 . .
12 Co 2b 0.340648 0.160776 0.752116 0.70 . .
13 Co 1a 0.832578 0.167418 0.246853 0.59 . .
14 Co 2b 0.833300 0.666650 0.248093 0.58 . .
15 Co 2b 0.333351 0.166688 0.248078 0.58 . .
16 Co 1a 0.171869 0.828204 0.000997 1.05 . .
17 Co 2b 0.164556 0.343876 0.500187 0.50 . .
18 Co 2b 0.656102 0.835422 0.500187 0.50 . .
19 Nb 1a 0.333629 0.666348 0.322084 -0.24 . .
20 Nb 1a 0.335555 0.664415 0.673530 -0.31 . .
21 Nb 1a 0.667369 0.332603 0.592305 -0.28 . .
22 Nb 1a 0.666785 0.333186 0.405878 -0.25 . .
23 Nb 1a 0.664901 0.335111 0.903161 -0.34 . .
24 Nb 1a 0.667576 0.332441 0.099151 -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 3.81 .
1 Fe 1a 3 Fe 1a 7.72 .
1 Fe 1a 4 Fe 1a 3.94 .
1 Fe 1a 5 Fe 1a 5.85 .
1 Fe 1a 6 Fe 1a 5.02 .
1 Fe 1a 7 Fe 1a 5.99 .
1 Fe 1a 8 Fe 2b 2.36 .
1 Fe 1a 9 Fe 2b 2.36 .
1 Fe 1a 10 Co 1a 2.75 .
1 Fe 1a 11 Co 2b 5.90 .
1 Fe 1a 12 Co 2b 5.90 .
1 Fe 1a 13 Co 1a 2.34 .
1 Fe 1a 14 Co 2b 2.37 .
1 Fe 1a 15 Co 2b 2.37 .
1 Fe 1a 16 Co 1a 2.37 .
1 Fe 1a 17 Co 2b 5.99 .
1 Fe 1a 18 Co 2b 5.99 .
1 Fe 1a 19 Nb 1a 4.11 .
1 Fe 1a 20 Nb 1a 7.46 .
1 Fe 1a 21 Nb 1a 7.74 .
1 Fe 1a 22 Nb 1a 5.14 .
1 Fe 1a 23 Nb 1a 4.36 .
1 Fe 1a 24 Nb 1a 2.73 .
2 Fe 1a 3 Fe 1a 3.92 .
2 Fe 1a 4 Fe 1a 7.70 .
2 Fe 1a 5 Fe 1a 2.30 .
2 Fe 1a 6 Fe 1a 2.76 .
2 Fe 1a 7 Fe 1a 5.98 .
2 Fe 1a 8 Fe 2b 2.37 .
2 Fe 1a 9 Fe 2b 2.37 .
2 Fe 1a 10 Co 1a 5.00 .
2 Fe 1a 11 Co 2b 2.39 .
2 Fe 1a 12 Co 2b 2.39 .
2 Fe 1a 13 Co 1a 5.88 .
2 Fe 1a 14 Co 2b 5.90 .
2 Fe 1a 15 Co 2b 5.90 .
2 Fe 1a 16 Co 1a 2.40 .
2 Fe 1a 17 Co 2b 5.98 .
2 Fe 1a 18 Co 2b 5.98 .
2 Fe 1a 19 Nb 1a 7.40 .
2 Fe 1a 20 Nb 1a 4.15 .
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 4.37 .
3 Fe 1a 4 Fe 1a 3.78 .
3 Fe 1a 5 Fe 1a 2.42 .
3 Fe 1a 6 Fe 1a 4.46 .
3 Fe 1a 7 Fe 1a 2.34 .
3 Fe 1a 8 Fe 2b 6.00 .
3 Fe 1a 9 Fe 2b 6.00 .
3 Fe 1a 10 Co 1a 7.83 .
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 5.95 .
3 Fe 1a 15 Co 2b 5.95 .
3 Fe 1a 16 Co 1a 6.01 .
3 Fe 1a 17 Co 2b 2.36 .
3 Fe 1a 18 Co 2b 2.36 .
3 Fe 1a 19 Nb 1a 5.39 .
3 Fe 1a 20 Nb 1a 2.83 .
3 Fe 1a 21 Nb 1a 2.76 .
3 Fe 1a 22 Nb 1a 4.32 .
3 Fe 1a 23 Nb 1a 5.12 .
3 Fe 1a 24 Nb 1a 7.84 .
4 Fe 1a 5 Fe 1a 5.97 .
4 Fe 1a 6 Fe 1a 7.79 .
4 Fe 1a 7 Fe 1a 2.31 .
4 Fe 1a 8 Fe 2b 6.01 .
4 Fe 1a 9 Fe 2b 6.01 .
4 Fe 1a 10 Co 1a 4.47 .
4 Fe 1a 11 Co 2b 5.94 .
4 Fe 1a 12 Co 2b 5.94 .
4 Fe 1a 13 Co 1a 2.46 .
4 Fe 1a 14 Co 2b 2.43 .
4 Fe 1a 15 Co 2b 2.43 .
4 Fe 1a 16 Co 1a 5.99 .
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 4.29 .
4 Fe 1a 22 Nb 1a 2.76 .
4 Fe 1a 23 Nb 1a 7.83 .
4 Fe 1a 24 Nb 1a 5.10 .
5 Fe 1a 6 Fe 1a 2.80 .
5 Fe 1a 7 Fe 1a 4.76 .
5 Fe 1a 8 Fe 2b 4.05 .
5 Fe 1a 9 Fe 2b 4.05 .
5 Fe 1a 10 Co 1a 6.53 .
5 Fe 1a 11 Co 2b 2.35 .
5 Fe 1a 12 Co 2b 2.35 .
5 Fe 1a 13 Co 1a 7.61 .
5 Fe 1a 14 Co 2b 7.98 .
5 Fe 1a 15 Co 2b 7.98 .
5 Fe 1a 16 Co 1a 4.69 .
5 Fe 1a 17 Co 2b 4.15 .
5 Fe 1a 18 Co 2b 4.15 .
5 Fe 1a 19 Nb 1a 7.08 .
5 Fe 1a 20 Nb 1a 2.68 .
5 Fe 1a 21 Nb 1a 2.86 .
5 Fe 1a 22 Nb 1a 5.56 .
5 Fe 1a 23 Nb 1a 2.70 .
5 Fe 1a 24 Nb 1a 5.51 .
6 Fe 1a 7 Fe 1a 5.59 .
6 Fe 1a 8 Fe 2b 2.67 .
6 Fe 1a 9 Fe 2b 2.67 .
6 Fe 1a 10 Co 1a 4.59 .
6 Fe 1a 11 Co 2b 2.77 .
6 Fe 1a 12 Co 2b 2.77 .
6 Fe 1a 13 Co 1a 6.56 .
6 Fe 1a 14 Co 2b 6.58 .
6 Fe 1a 15 Co 2b 6.58 .
6 Fe 1a 16 Co 1a 2.67 .
6 Fe 1a 17 Co 2b 5.58 .
6 Fe 1a 18 Co 2b 5.58 .
6 Fe 1a 19 Nb 1a 7.28 .
6 Fe 1a 20 Nb 1a 2.74 .
6 Fe 1a 21 Nb 1a 4.84 .
6 Fe 1a 22 Nb 1a 7.40 .
6 Fe 1a 23 Nb 1a 2.85 .
6 Fe 1a 24 Nb 1a 4.71 .
7 Fe 1a 8 Fe 2b 8.07 .
7 Fe 1a 9 Fe 2b 8.07 .
7 Fe 1a 10 Co 1a 5.61 .
7 Fe 1a 11 Co 2b 4.12 .
7 Fe 1a 12 Co 2b 4.12 .
7 Fe 1a 13 Co 1a 4.78 .
7 Fe 1a 14 Co 2b 4.13 .
7 Fe 1a 15 Co 2b 4.13 .
7 Fe 1a 16 Co 1a 7.71 .
7 Fe 1a 17 Co 2b 2.32 .
7 Fe 1a 18 Co 2b 2.32 .
7 Fe 1a 19 Nb 1a 3.08 .
7 Fe 1a 20 Nb 1a 3.02 .
7 Fe 1a 21 Nb 1a 2.76 .
7 Fe 1a 22 Nb 1a 2.78 .
7 Fe 1a 23 Nb 1a 6.66 .
7 Fe 1a 24 Nb 1a 6.63 .
8 Fe 2b 9 Fe 2b 2.29 .
8 Fe 2b 10 Co 1a 2.64 .
8 Fe 2b 11 Co 2b 4.67 .
8 Fe 2b 12 Co 2b 4.10 .
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 2.30 .
8 Fe 2b 17 Co 2b 7.72 .
8 Fe 2b 18 Co 2b 8.06 .
8 Fe 2b 19 Nb 1a 5.14 .
8 Fe 2b 20 Nb 1a 5.22 .
8 Fe 2b 21 Nb 1a 6.74 .
8 Fe 2b 22 Nb 1a 6.70 .
8 Fe 2b 23 Nb 1a 2.79 .
8 Fe 2b 24 Nb 1a 2.82 .
9 Fe 2b 10 Co 1a 2.64 .
9 Fe 2b 11 Co 2b 4.10 .
9 Fe 2b 12 Co 2b 4.67 .
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 2.30 .
9 Fe 2b 17 Co 2b 8.06 .
9 Fe 2b 18 Co 2b 7.72 .
9 Fe 2b 19 Nb 1a 5.14 .
9 Fe 2b 20 Nb 1a 5.22 .
9 Fe 2b 21 Nb 1a 6.74 .
9 Fe 2b 22 Nb 1a 6.70 .
9 Fe 2b 23 Nb 1a 2.79 .
9 Fe 2b 24 Nb 1a 2.82 .
10 Co 1a 11 Co 2b 6.55 .
10 Co 1a 12 Co 2b 6.55 .
10 Co 1a 13 Co 1a 2.82 .
10 Co 1a 14 Co 2b 2.83 .
10 Co 1a 15 Co 2b 2.83 .
10 Co 1a 16 Co 1a 2.63 .
10 Co 1a 17 Co 2b 5.60 .
10 Co 1a 18 Co 2b 5.60 .
10 Co 1a 19 Nb 1a 2.69 .
10 Co 1a 20 Nb 1a 7.33 .
10 Co 1a 21 Nb 1a 7.39 .
10 Co 1a 22 Nb 1a 4.83 .
10 Co 1a 23 Nb 1a 4.66 .
10 Co 1a 24 Nb 1a 2.84 .
11 Co 2b 12 Co 2b 2.36 .
11 Co 2b 13 Co 1a 7.99 .
11 Co 2b 14 Co 2b 7.66 .
11 Co 2b 15 Co 2b 8.02 .
11 Co 2b 16 Co 1a 4.08 .
11 Co 2b 17 Co 2b 4.70 .
11 Co 2b 18 Co 2b 4.16 .
11 Co 2b 19 Nb 1a 7.04 .
11 Co 2b 20 Nb 1a 2.64 .
11 Co 2b 21 Nb 1a 2.81 .
11 Co 2b 22 Nb 1a 5.51 .
11 Co 2b 23 Nb 1a 2.69 .
11 Co 2b 24 Nb 1a 5.53 .
12 Co 2b 13 Co 1a 7.99 .
12 Co 2b 14 Co 2b 8.02 .
12 Co 2b 15 Co 2b 7.66 .
12 Co 2b 16 Co 1a 4.08 .
12 Co 2b 17 Co 2b 4.16 .
12 Co 2b 18 Co 2b 4.70 .
12 Co 2b 19 Nb 1a 7.04 .
12 Co 2b 20 Nb 1a 2.64 .
12 Co 2b 21 Nb 1a 2.81 .
12 Co 2b 22 Nb 1a 5.51 .
12 Co 2b 23 Nb 1a 2.69 .
12 Co 2b 24 Nb 1a 5.53 .
13 Co 1a 14 Co 2b 2.37 .
13 Co 1a 15 Co 2b 2.36 .
13 Co 1a 16 Co 1a 4.67 .
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 7.01 .
13 Co 1a 21 Nb 1a 5.51 .
13 Co 1a 22 Nb 1a 2.81 .
13 Co 1a 23 Nb 1a 5.49 .
13 Co 1a 24 Nb 1a 2.65 .
14 Co 2b 15 Co 2b 2.37 .
14 Co 2b 16 Co 1a 4.06 .
14 Co 2b 17 Co 2b 4.73 .
14 Co 2b 18 Co 2b 4.15 .
14 Co 2b 19 Nb 1a 2.63 .
14 Co 2b 20 Nb 1a 6.98 .
14 Co 2b 21 Nb 1a 5.49 .
14 Co 2b 22 Nb 1a 2.80 .
14 Co 2b 23 Nb 1a 5.50 .
14 Co 2b 24 Nb 1a 2.68 .
15 Co 2b 16 Co 1a 4.06 .
15 Co 2b 17 Co 2b 4.15 .
15 Co 2b 18 Co 2b 4.73 .
15 Co 2b 19 Nb 1a 2.63 .
15 Co 2b 20 Nb 1a 6.98 .
15 Co 2b 21 Nb 1a 5.49 .
15 Co 2b 22 Nb 1a 2.80 .
15 Co 2b 23 Nb 1a 5.50 .
15 Co 2b 24 Nb 1a 2.68 .
16 Co 1a 17 Co 2b 8.04 .
16 Co 1a 18 Co 2b 8.04 .
16 Co 1a 19 Nb 1a 5.14 .
16 Co 1a 20 Nb 1a 5.23 .
16 Co 1a 21 Nb 1a 6.74 .
16 Co 1a 22 Nb 1a 6.69 .
16 Co 1a 23 Nb 1a 2.81 .
16 Co 1a 24 Nb 1a 2.81 .
17 Co 2b 18 Co 2b 2.33 .
17 Co 2b 19 Nb 1a 3.05 .
17 Co 2b 20 Nb 1a 2.98 .
17 Co 2b 21 Nb 1a 2.73 .
17 Co 2b 22 Nb 1a 2.75 .
17 Co 2b 23 Nb 1a 6.65 .
17 Co 2b 24 Nb 1a 6.62 .
18 Co 2b 19 Nb 1a 3.05 .
18 Co 2b 20 Nb 1a 2.98 .
18 Co 2b 21 Nb 1a 2.73 .
18 Co 2b 22 Nb 1a 2.75 .
18 Co 2b 23 Nb 1a 6.65 .
18 Co 2b 24 Nb 1a 6.62 .
19 Nb 1a 20 Nb 1a 5.43 .
19 Nb 1a 21 Nb 1a 4.99 .
19 Nb 1a 22 Nb 1a 3.03 .
19 Nb 1a 23 Nb 1a 7.02 .
19 Nb 1a 24 Nb 1a 4.40 .
20 Nb 1a 21 Nb 1a 3.00 .
20 Nb 1a 22 Nb 1a 4.95 .
20 Nb 1a 23 Nb 1a 4.46 .
20 Nb 1a 24 Nb 1a 7.12 .
21 Nb 1a 22 Nb 1a 2.88 .
21 Nb 1a 23 Nb 1a 4.80 .
21 Nb 1a 24 Nb 1a 7.62 .
22 Nb 1a 23 Nb 1a 7.68 .
22 Nb 1a 24 Nb 1a 4.74 .
23 Nb 1a 24 Nb 1a 3.03 .
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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