Material:

Nb2(FeCo)3

ID:

MMD-719

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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

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

12

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

18.64 μB/cell

Averaged magnetic moment

0.78 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 2c -0.001472 0.001453 0.123069 1.70 . .
2 Fe 2c -0.001407 0.001475 0.876927 1.70 . .
3 Fe 2c 0.001698 -0.001708 0.621944 1.36 . .
4 Fe 2c 0.001681 -0.001693 0.378057 1.36 . .
5 Fe 2c 0.336033 0.663958 0.147922 2.47 . .
6 Fe 2c 0.336125 0.663887 0.852086 2.47 . .
7 Fe 1a 0.165450 0.834522 0.500000 1.26 . .
8 Fe 2e 0.174160 0.341209 0.000004 1.65 . .
9 Fe 2e 0.658798 0.825833 0.000010 1.65 . .
10 Co 2c 0.832395 0.167590 0.753326 0.64 . .
11 Co 2c 0.832974 0.666366 0.751946 0.63 . .
12 Co 4f 0.333653 0.167040 0.751940 0.63 . .
13 Co 4f 0.832371 0.167600 0.246669 0.64 . .
14 Co 4f 0.832946 0.666356 0.248052 0.63 . .
15 Co 4f 0.333651 0.167056 0.248053 0.63 . .
16 Co 1b 0.173691 0.826297 0.000014 1.07 . .
17 Co 2d 0.165012 0.344177 0.500004 0.52 . .
18 Co 2d 0.655858 0.835020 0.500003 0.52 . .
19 Nb 2c 0.333756 0.666228 0.323273 -0.26 . .
20 Nb 2c 0.333816 0.666183 0.676715 -0.26 . .
21 Nb 2c 0.667347 0.332642 0.593590 -0.26 . .
22 Nb 2c 0.667299 0.332682 0.406403 -0.26 . .
23 Nb 2c 0.667084 0.332927 0.902268 -0.33 . .
24 Nb 2c 0.667079 0.332901 0.097725 -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 2c 2 Fe 2c 3.80 .
1 Fe 2c 3 Fe 2c 7.71 .
1 Fe 2c 4 Fe 2c 3.94 .
1 Fe 2c 5 Fe 2c 2.75 .
1 Fe 2c 6 Fe 2c 4.99 .
1 Fe 2c 7 Fe 1a 5.98 .
1 Fe 2c 8 Fe 2e 2.36 .
1 Fe 2c 9 Fe 2e 2.36 .
1 Fe 2c 10 Co 2c 5.87 .
1 Fe 2c 11 Co 2c 5.90 .
1 Fe 2c 12 Co 4f 5.90 .
1 Fe 2c 13 Co 4f 2.35 .
1 Fe 2c 14 Co 4f 2.37 .
1 Fe 2c 15 Co 4f 2.37 .
1 Fe 2c 16 Co 1b 2.38 .
1 Fe 2c 17 Co 2d 5.99 .
1 Fe 2c 18 Co 2d 5.99 .
1 Fe 2c 19 Nb 2c 4.12 .
1 Fe 2c 20 Nb 2c 7.42 .
1 Fe 2c 21 Nb 2c 7.76 .
1 Fe 2c 22 Nb 2c 5.15 .
1 Fe 2c 23 Nb 2c 4.36 .
1 Fe 2c 24 Nb 2c 2.75 .
2 Fe 2c 3 Fe 2c 3.94 .
2 Fe 2c 4 Fe 2c 7.71 .
2 Fe 2c 5 Fe 2c 4.99 .
2 Fe 2c 6 Fe 2c 2.75 .
2 Fe 2c 7 Fe 1a 5.98 .
2 Fe 2c 8 Fe 2e 2.36 .
2 Fe 2c 9 Fe 2e 2.36 .
2 Fe 2c 10 Co 2c 2.35 .
2 Fe 2c 11 Co 2c 2.37 .
2 Fe 2c 12 Co 4f 2.37 .
2 Fe 2c 13 Co 4f 5.87 .
2 Fe 2c 14 Co 4f 5.90 .
2 Fe 2c 15 Co 4f 5.90 .
2 Fe 2c 16 Co 1b 2.38 .
2 Fe 2c 17 Co 2d 5.99 .
2 Fe 2c 18 Co 2d 5.99 .
2 Fe 2c 19 Nb 2c 7.42 .
2 Fe 2c 20 Nb 2c 4.12 .
2 Fe 2c 21 Nb 2c 5.15 .
2 Fe 2c 22 Nb 2c 7.76 .
2 Fe 2c 23 Nb 2c 2.75 .
2 Fe 2c 24 Nb 2c 4.36 .
3 Fe 2c 4 Fe 2c 3.77 .
3 Fe 2c 5 Fe 2c 7.82 .
3 Fe 2c 6 Fe 2c 4.48 .
3 Fe 2c 7 Fe 1a 2.31 .
3 Fe 2c 8 Fe 2e 6.01 .
3 Fe 2c 9 Fe 2e 6.01 .
3 Fe 2c 10 Co 2c 2.46 .
3 Fe 2c 11 Co 2c 2.43 .
3 Fe 2c 12 Co 4f 2.43 .
3 Fe 2c 13 Co 4f 5.96 .
3 Fe 2c 14 Co 4f 5.94 .
3 Fe 2c 15 Co 4f 5.94 .
3 Fe 2c 16 Co 1b 6.01 .
3 Fe 2c 17 Co 2d 2.36 .
3 Fe 2c 18 Co 2d 2.36 .
3 Fe 2c 19 Nb 2c 5.36 .
3 Fe 2c 20 Nb 2c 2.86 .
3 Fe 2c 21 Nb 2c 2.77 .
3 Fe 2c 22 Nb 2c 4.31 .
3 Fe 2c 23 Nb 2c 5.12 .
3 Fe 2c 24 Nb 2c 7.84 .
4 Fe 2c 5 Fe 2c 4.48 .
4 Fe 2c 6 Fe 2c 7.82 .
4 Fe 2c 7 Fe 1a 2.31 .
4 Fe 2c 8 Fe 2e 6.01 .
4 Fe 2c 9 Fe 2e 6.01 .
4 Fe 2c 10 Co 2c 5.96 .
4 Fe 2c 11 Co 2c 5.94 .
4 Fe 2c 12 Co 4f 5.94 .
4 Fe 2c 13 Co 4f 2.46 .
4 Fe 2c 14 Co 4f 2.43 .
4 Fe 2c 15 Co 4f 2.43 .
4 Fe 2c 16 Co 1b 6.01 .
4 Fe 2c 17 Co 2d 2.36 .
4 Fe 2c 18 Co 2d 2.36 .
4 Fe 2c 19 Nb 2c 2.85 .
4 Fe 2c 20 Nb 2c 5.36 .
4 Fe 2c 21 Nb 2c 4.31 .
4 Fe 2c 22 Nb 2c 2.77 .
4 Fe 2c 23 Nb 2c 7.84 .
4 Fe 2c 24 Nb 2c 5.12 .
5 Fe 2c 6 Fe 2c 4.57 .
5 Fe 2c 7 Fe 1a 5.62 .
5 Fe 2c 8 Fe 2e 2.64 .
5 Fe 2c 9 Fe 2e 2.64 .
5 Fe 2c 10 Co 2c 6.54 .
5 Fe 2c 11 Co 2c 6.55 .
5 Fe 2c 12 Co 4f 6.55 .
5 Fe 2c 13 Co 4f 2.82 .
5 Fe 2c 14 Co 4f 2.81 .
5 Fe 2c 15 Co 4f 2.81 .
5 Fe 2c 16 Co 1b 2.65 .
5 Fe 2c 17 Co 2d 5.60 .
5 Fe 2c 18 Co 2d 5.60 .
5 Fe 2c 19 Nb 2c 2.71 .
5 Fe 2c 20 Nb 2c 7.28 .
5 Fe 2c 21 Nb 2c 7.40 .
5 Fe 2c 22 Nb 2c 4.83 .
5 Fe 2c 23 Nb 2c 4.67 .
5 Fe 2c 24 Nb 2c 2.83 .
6 Fe 2c 7 Fe 1a 5.62 .
6 Fe 2c 8 Fe 2e 2.64 .
6 Fe 2c 9 Fe 2e 2.64 .
6 Fe 2c 10 Co 2c 2.82 .
6 Fe 2c 11 Co 2c 2.81 .
6 Fe 2c 12 Co 4f 2.81 .
6 Fe 2c 13 Co 4f 6.54 .
6 Fe 2c 14 Co 4f 6.55 .
6 Fe 2c 15 Co 4f 6.55 .
6 Fe 2c 16 Co 1b 2.65 .
6 Fe 2c 17 Co 2d 5.60 .
6 Fe 2c 18 Co 2d 5.60 .
6 Fe 2c 19 Nb 2c 7.28 .
6 Fe 2c 20 Nb 2c 2.71 .
6 Fe 2c 21 Nb 2c 4.83 .
6 Fe 2c 22 Nb 2c 7.40 .
6 Fe 2c 23 Nb 2c 2.83 .
6 Fe 2c 24 Nb 2c 4.67 .
7 Fe 1a 8 Fe 2e 8.08 .
7 Fe 1a 9 Fe 2e 8.08 .
7 Fe 1a 10 Co 2c 4.77 .
7 Fe 1a 11 Co 2c 4.12 .
7 Fe 1a 12 Co 4f 4.12 .
7 Fe 1a 13 Co 4f 4.77 .
7 Fe 1a 14 Co 4f 4.12 .
7 Fe 1a 15 Co 4f 4.13 .
7 Fe 1a 16 Co 1b 7.73 .
7 Fe 1a 17 Co 2d 2.32 .
7 Fe 1a 18 Co 2d 2.32 .
7 Fe 1a 19 Nb 2c 3.06 .
7 Fe 1a 20 Nb 2c 3.06 .
7 Fe 1a 21 Nb 2c 2.78 .
7 Fe 1a 22 Nb 2c 2.78 .
7 Fe 1a 23 Nb 2c 6.65 .
7 Fe 1a 24 Nb 2c 6.65 .
8 Fe 2e 9 Fe 2e 2.30 .
8 Fe 2e 10 Co 2c 4.06 .
8 Fe 2e 11 Co 2c 4.69 .
8 Fe 2e 12 Co 4f 4.07 .
8 Fe 2e 13 Co 4f 4.06 .
8 Fe 2e 14 Co 4f 4.69 .
8 Fe 2e 15 Co 4f 4.07 .
8 Fe 2e 16 Co 1b 2.30 .
8 Fe 2e 17 Co 2d 7.73 .
8 Fe 2e 18 Co 2d 8.06 .
8 Fe 2e 19 Nb 2c 5.17 .
8 Fe 2e 20 Nb 2c 5.17 .
8 Fe 2e 21 Nb 2c 6.71 .
8 Fe 2e 22 Nb 2c 6.71 .
8 Fe 2e 23 Nb 2c 2.80 .
8 Fe 2e 24 Nb 2c 2.80 .
9 Fe 2e 10 Co 2c 4.06 .
9 Fe 2e 11 Co 2c 4.07 .
9 Fe 2e 12 Co 4f 4.69 .
9 Fe 2e 13 Co 4f 4.06 .
9 Fe 2e 14 Co 4f 4.07 .
9 Fe 2e 15 Co 4f 4.69 .
9 Fe 2e 16 Co 1b 2.30 .
9 Fe 2e 17 Co 2d 8.06 .
9 Fe 2e 18 Co 2d 7.73 .
9 Fe 2e 19 Nb 2c 5.17 .
9 Fe 2e 20 Nb 2c 5.17 .
9 Fe 2e 21 Nb 2c 6.71 .
9 Fe 2e 22 Nb 2c 6.71 .
9 Fe 2e 23 Nb 2c 2.80 .
9 Fe 2e 24 Nb 2c 2.80 .
10 Co 2c 11 Co 2c 2.36 .
10 Co 2c 12 Co 4f 2.36 .
10 Co 2c 13 Co 4f 7.62 .
10 Co 2c 14 Co 4f 8.00 .
10 Co 2c 15 Co 4f 8.00 .
10 Co 2c 16 Co 1b 4.67 .
10 Co 2c 17 Co 2d 4.15 .
10 Co 2c 18 Co 2d 4.15 .
10 Co 2c 19 Nb 2c 7.05 .
10 Co 2c 20 Nb 2c 2.65 .
10 Co 2c 21 Nb 2c 2.82 .
10 Co 2c 22 Nb 2c 5.53 .
10 Co 2c 23 Nb 2c 2.67 .
10 Co 2c 24 Nb 2c 5.49 .
11 Co 2c 12 Co 4f 2.37 .
11 Co 2c 13 Co 4f 8.00 .
11 Co 2c 14 Co 4f 7.66 .
11 Co 2c 15 Co 4f 8.02 .
11 Co 2c 16 Co 1b 4.08 .
11 Co 2c 17 Co 2d 4.73 .
11 Co 2c 18 Co 2d 4.14 .
11 Co 2c 19 Nb 2c 7.03 .
11 Co 2c 20 Nb 2c 2.64 .
11 Co 2c 21 Nb 2c 2.80 .
11 Co 2c 22 Nb 2c 5.51 .
11 Co 2c 23 Nb 2c 2.70 .
11 Co 2c 24 Nb 2c 5.51 .
12 Co 4f 13 Co 4f 8.00 .
12 Co 4f 14 Co 4f 8.02 .
12 Co 4f 15 Co 4f 7.66 .
12 Co 4f 16 Co 1b 4.08 .
12 Co 4f 17 Co 2d 4.14 .
12 Co 4f 18 Co 2d 4.73 .
12 Co 4f 19 Nb 2c 7.03 .
12 Co 4f 20 Nb 2c 2.64 .
12 Co 4f 21 Nb 2c 2.80 .
12 Co 4f 22 Nb 2c 5.51 .
12 Co 4f 23 Nb 2c 2.70 .
12 Co 4f 24 Nb 2c 5.51 .
13 Co 4f 14 Co 4f 2.36 .
13 Co 4f 15 Co 4f 2.36 .
13 Co 4f 16 Co 1b 4.67 .
13 Co 4f 17 Co 2d 4.15 .
13 Co 4f 18 Co 2d 4.15 .
13 Co 4f 19 Nb 2c 2.65 .
13 Co 4f 20 Nb 2c 7.05 .
13 Co 4f 21 Nb 2c 5.53 .
13 Co 4f 22 Nb 2c 2.82 .
13 Co 4f 23 Nb 2c 5.49 .
13 Co 4f 24 Nb 2c 2.67 .
14 Co 4f 15 Co 4f 2.37 .
14 Co 4f 16 Co 1b 4.08 .
14 Co 4f 17 Co 2d 4.73 .
14 Co 4f 18 Co 2d 4.14 .
14 Co 4f 19 Nb 2c 2.64 .
14 Co 4f 20 Nb 2c 7.03 .
14 Co 4f 21 Nb 2c 5.51 .
14 Co 4f 22 Nb 2c 2.80 .
14 Co 4f 23 Nb 2c 5.51 .
14 Co 4f 24 Nb 2c 2.70 .
15 Co 4f 16 Co 1b 4.08 .
15 Co 4f 17 Co 2d 4.14 .
15 Co 4f 18 Co 2d 4.73 .
15 Co 4f 19 Nb 2c 2.64 .
15 Co 4f 20 Nb 2c 7.03 .
15 Co 4f 21 Nb 2c 5.51 .
15 Co 4f 22 Nb 2c 2.80 .
15 Co 4f 23 Nb 2c 5.51 .
15 Co 4f 24 Nb 2c 2.70 .
16 Co 1b 17 Co 2d 8.05 .
16 Co 1b 18 Co 2d 8.05 .
16 Co 1b 19 Nb 2c 5.16 .
16 Co 1b 20 Nb 2c 5.17 .
16 Co 1b 21 Nb 2c 6.71 .
16 Co 1b 22 Nb 2c 6.71 .
16 Co 1b 23 Nb 2c 2.81 .
16 Co 1b 24 Nb 2c 2.81 .
17 Co 2d 18 Co 2d 2.33 .
17 Co 2d 19 Nb 2c 3.03 .
17 Co 2d 20 Nb 2c 3.03 .
17 Co 2d 21 Nb 2c 2.74 .
17 Co 2d 22 Nb 2c 2.74 .
17 Co 2d 23 Nb 2c 6.64 .
17 Co 2d 24 Nb 2c 6.64 .
18 Co 2d 19 Nb 2c 3.03 .
18 Co 2d 20 Nb 2c 3.03 .
18 Co 2d 21 Nb 2c 2.74 .
18 Co 2d 22 Nb 2c 2.74 .
18 Co 2d 23 Nb 2c 6.64 .
18 Co 2d 24 Nb 2c 6.64 .
19 Nb 2c 20 Nb 2c 5.46 .
19 Nb 2c 21 Nb 2c 4.99 .
19 Nb 2c 22 Nb 2c 3.02 .
19 Nb 2c 23 Nb 2c 7.06 .
19 Nb 2c 24 Nb 2c 4.43 .
20 Nb 2c 21 Nb 2c 3.02 .
20 Nb 2c 22 Nb 2c 4.99 .
20 Nb 2c 23 Nb 2c 4.43 .
20 Nb 2c 24 Nb 2c 7.06 .
21 Nb 2c 22 Nb 2c 2.89 .
21 Nb 2c 23 Nb 2c 4.77 .
21 Nb 2c 24 Nb 2c 7.66 .
22 Nb 2c 23 Nb 2c 7.66 .
22 Nb 2c 24 Nb 2c 4.77 .
23 Nb 2c 24 Nb 2c 3.02 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: