Material:

NbFe2

ID:

MMD-1096

Explore database:

Compounds with the same formula: NbFe2 (3 entries found)
Compounds with the same elements: Nb-Fe (11 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

NbFe2

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

4.7827

b (Å)

4.7827

c (Å)

15.5859

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

308.745

Density (g/cm3)

8.803

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-146.2 meV/atom

Formation energy above hull

8.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NbFe2

3 entries found

Compounds with the same elements: Nb-Fe

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.28 μB/cell

Averaged magnetic moment

0.68 μB/atom

Magnetic polarization, Js = μ0Ms

0.61 T (= 485.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.31 MJ/m3 (= -0.60 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.01

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Nb 4e 0.000000 0.000000 0.407497 -0.26 . .
2 Nb 4e 0.000000 0.000000 0.592503 -0.26 . .
3 Nb 4e 0.000000 0.000000 0.907497 -0.26 . .
4 Nb 4e 0.000000 0.000000 0.092503 -0.26 . .
5 Nb 4f 0.333333 0.666667 0.655925 -0.31 . .
6 Nb 4f 0.666667 0.333333 0.344075 -0.31 . .
7 Nb 4f 0.666667 0.333333 0.155925 -0.31 . .
8 Nb 4f 0.333333 0.666667 0.844075 -0.31 . .
9 Fe 4f 0.333333 0.666667 0.373484 1.13 . .
10 Fe 4f 0.666667 0.333333 0.626516 1.13 . .
11 Fe 4f 0.666667 0.333333 0.873484 1.13 . .
12 Fe 4f 0.333333 0.666667 0.126516 1.13 . .
13 Fe 6g 0.500000 0.500000 0.500000 1.32 . .
14 Fe 6g 0.500000 0.000000 0.500000 1.32 . .
15 Fe 6g 0.000000 0.500000 0.500000 1.32 . .
16 Fe 6g 0.500000 0.500000 0.000000 1.32 . .
17 Fe 6g 0.500000 0.000000 0.000000 1.32 . .
18 Fe 6g 0.000000 0.500000 0.000000 1.32 . .
19 Fe 6h 0.162344 0.837656 0.250000 1.18 . .
20 Fe 6h 0.162344 0.324688 0.250000 1.18 . .
21 Fe 6h 0.675312 0.837656 0.250000 1.18 . .
22 Fe 6h 0.837656 0.162344 0.750000 1.18 . .
23 Fe 6h 0.837656 0.675312 0.750000 1.18 . .
24 Fe 6h 0.324688 0.162344 0.750000 1.18 . .
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 Nb 4e 2 Nb 4e 2.88 .
1 Nb 4e 3 Nb 4e 7.79 .
1 Nb 4e 4 Nb 4e 4.91 .
1 Nb 4e 5 Nb 4f 4.76 .
1 Nb 4e 6 Nb 4f 2.93 .
1 Nb 4e 7 Nb 4f 4.80 .
1 Nb 4e 8 Nb 4f 7.34 .
1 Nb 4e 9 Fe 4f 2.81 .
1 Nb 4e 10 Fe 4f 4.39 .
1 Nb 4e 11 Fe 4f 7.77 .
1 Nb 4e 12 Fe 4f 5.18 .
1 Nb 4e 13 Fe 6g 2.79 .
1 Nb 4e 14 Fe 6g 2.79 .
1 Nb 4e 15 Fe 6g 2.79 .
1 Nb 4e 16 Fe 6g 6.79 .
1 Nb 4e 17 Fe 6g 6.79 .
1 Nb 4e 18 Fe 6g 6.79 .
1 Nb 4e 19 Fe 6h 2.80 .
1 Nb 4e 20 Fe 6h 2.80 .
1 Nb 4e 21 Fe 6h 2.80 .
1 Nb 4e 22 Fe 6h 5.50 .
1 Nb 4e 23 Fe 6h 5.50 .
1 Nb 4e 24 Fe 6h 5.50 .
2 Nb 4e 3 Nb 4e 4.91 .
2 Nb 4e 4 Nb 4e 7.79 .
2 Nb 4e 5 Nb 4f 2.93 .
2 Nb 4e 6 Nb 4f 4.76 .
2 Nb 4e 7 Nb 4f 7.34 .
2 Nb 4e 8 Nb 4f 4.80 .
2 Nb 4e 9 Fe 4f 4.39 .
2 Nb 4e 10 Fe 4f 2.81 .
2 Nb 4e 11 Fe 4f 5.18 .
2 Nb 4e 12 Fe 4f 7.77 .
2 Nb 4e 13 Fe 6g 2.79 .
2 Nb 4e 14 Fe 6g 2.79 .
2 Nb 4e 15 Fe 6g 2.79 .
2 Nb 4e 16 Fe 6g 6.79 .
2 Nb 4e 17 Fe 6g 6.79 .
2 Nb 4e 18 Fe 6g 6.79 .
2 Nb 4e 19 Fe 6h 5.50 .
2 Nb 4e 20 Fe 6h 5.50 .
2 Nb 4e 21 Fe 6h 5.50 .
2 Nb 4e 22 Fe 6h 2.80 .
2 Nb 4e 23 Fe 6h 2.80 .
2 Nb 4e 24 Fe 6h 2.80 .
3 Nb 4e 4 Nb 4e 2.88 .
3 Nb 4e 5 Nb 4f 4.80 .
3 Nb 4e 6 Nb 4f 7.34 .
3 Nb 4e 7 Nb 4f 4.76 .
3 Nb 4e 8 Nb 4f 2.93 .
3 Nb 4e 9 Fe 4f 7.77 .
3 Nb 4e 10 Fe 4f 5.18 .
3 Nb 4e 11 Fe 4f 2.81 .
3 Nb 4e 12 Fe 4f 4.39 .
3 Nb 4e 13 Fe 6g 6.79 .
3 Nb 4e 14 Fe 6g 6.79 .
3 Nb 4e 15 Fe 6g 6.79 .
3 Nb 4e 16 Fe 6g 2.79 .
3 Nb 4e 17 Fe 6g 2.79 .
3 Nb 4e 18 Fe 6g 2.79 .
3 Nb 4e 19 Fe 6h 5.50 .
3 Nb 4e 20 Fe 6h 5.50 .
3 Nb 4e 21 Fe 6h 5.50 .
3 Nb 4e 22 Fe 6h 2.80 .
3 Nb 4e 23 Fe 6h 2.80 .
3 Nb 4e 24 Fe 6h 2.80 .
4 Nb 4e 5 Nb 4f 7.34 .
4 Nb 4e 6 Nb 4f 4.80 .
4 Nb 4e 7 Nb 4f 2.93 .
4 Nb 4e 8 Nb 4f 4.76 .
4 Nb 4e 9 Fe 4f 5.18 .
4 Nb 4e 10 Fe 4f 7.77 .
4 Nb 4e 11 Fe 4f 4.39 .
4 Nb 4e 12 Fe 4f 2.81 .
4 Nb 4e 13 Fe 6g 6.79 .
4 Nb 4e 14 Fe 6g 6.79 .
4 Nb 4e 15 Fe 6g 6.79 .
4 Nb 4e 16 Fe 6g 2.79 .
4 Nb 4e 17 Fe 6g 2.79 .
4 Nb 4e 18 Fe 6g 2.79 .
4 Nb 4e 19 Fe 6h 2.80 .
4 Nb 4e 20 Fe 6h 2.80 .
4 Nb 4e 21 Fe 6h 2.80 .
4 Nb 4e 22 Fe 6h 5.50 .
4 Nb 4e 23 Fe 6h 5.50 .
4 Nb 4e 24 Fe 6h 5.50 .
5 Nb 4f 6 Nb 4f 5.59 .
5 Nb 4f 7 Nb 4f 8.27 .
5 Nb 4f 8 Nb 4f 2.93 .
5 Nb 4f 9 Fe 4f 4.40 .
5 Nb 4f 10 Fe 4f 2.80 .
5 Nb 4f 11 Fe 4f 4.37 .
5 Nb 4f 12 Fe 4f 7.33 .
5 Nb 4f 13 Fe 6g 2.80 .
5 Nb 4f 14 Fe 6g 2.80 .
5 Nb 4f 15 Fe 6g 2.80 .
5 Nb 4f 16 Fe 6g 5.54 .
5 Nb 4f 17 Fe 6g 5.54 .
5 Nb 4f 18 Fe 6g 5.54 .
5 Nb 4f 19 Fe 6h 6.48 .
5 Nb 4f 20 Fe 6h 6.48 .
5 Nb 4f 21 Fe 6h 6.48 .
5 Nb 4f 22 Fe 6h 2.81 .
5 Nb 4f 23 Fe 6h 2.81 .
5 Nb 4f 24 Fe 6h 2.81 .
6 Nb 4f 7 Nb 4f 2.93 .
6 Nb 4f 8 Nb 4f 8.27 .
6 Nb 4f 9 Fe 4f 2.80 .
6 Nb 4f 10 Fe 4f 4.40 .
6 Nb 4f 11 Fe 4f 7.33 .
6 Nb 4f 12 Fe 4f 4.37 .
6 Nb 4f 13 Fe 6g 2.80 .
6 Nb 4f 14 Fe 6g 2.80 .
6 Nb 4f 15 Fe 6g 2.80 .
6 Nb 4f 16 Fe 6g 5.54 .
6 Nb 4f 17 Fe 6g 5.54 .
6 Nb 4f 18 Fe 6g 5.54 .
6 Nb 4f 19 Fe 6h 2.81 .
6 Nb 4f 20 Fe 6h 2.81 .
6 Nb 4f 21 Fe 6h 2.81 .
6 Nb 4f 22 Fe 6h 6.48 .
6 Nb 4f 23 Fe 6h 6.48 .
6 Nb 4f 24 Fe 6h 6.48 .
7 Nb 4f 8 Nb 4f 5.59 .
7 Nb 4f 9 Fe 4f 4.37 .
7 Nb 4f 10 Fe 4f 7.33 .
7 Nb 4f 11 Fe 4f 4.40 .
7 Nb 4f 12 Fe 4f 2.80 .
7 Nb 4f 13 Fe 6g 5.54 .
7 Nb 4f 14 Fe 6g 5.54 .
7 Nb 4f 15 Fe 6g 5.54 .
7 Nb 4f 16 Fe 6g 2.80 .
7 Nb 4f 17 Fe 6g 2.80 .
7 Nb 4f 18 Fe 6g 2.80 .
7 Nb 4f 19 Fe 6h 2.81 .
7 Nb 4f 20 Fe 6h 2.81 .
7 Nb 4f 21 Fe 6h 2.81 .
7 Nb 4f 22 Fe 6h 6.48 .
7 Nb 4f 23 Fe 6h 6.48 .
7 Nb 4f 24 Fe 6h 6.48 .
8 Nb 4f 9 Fe 4f 7.33 .
8 Nb 4f 10 Fe 4f 4.37 .
8 Nb 4f 11 Fe 4f 2.80 .
8 Nb 4f 12 Fe 4f 4.40 .
8 Nb 4f 13 Fe 6g 5.54 .
8 Nb 4f 14 Fe 6g 5.54 .
8 Nb 4f 15 Fe 6g 5.54 .
8 Nb 4f 16 Fe 6g 2.80 .
8 Nb 4f 17 Fe 6g 2.80 .
8 Nb 4f 18 Fe 6g 2.80 .
8 Nb 4f 19 Fe 6h 6.48 .
8 Nb 4f 20 Fe 6h 6.48 .
8 Nb 4f 21 Fe 6h 6.48 .
8 Nb 4f 22 Fe 6h 2.81 .
8 Nb 4f 23 Fe 6h 2.81 .
8 Nb 4f 24 Fe 6h 2.81 .
9 Fe 4f 10 Fe 4f 4.81 .
9 Fe 4f 11 Fe 4f 8.27 .
9 Fe 4f 12 Fe 4f 3.85 .
9 Fe 4f 13 Fe 6g 2.41 .
9 Fe 4f 14 Fe 6g 2.41 .
9 Fe 4f 15 Fe 6g 2.41 .
9 Fe 4f 16 Fe 6g 5.98 .
9 Fe 4f 17 Fe 6g 5.98 .
9 Fe 4f 18 Fe 6g 5.98 .
9 Fe 4f 19 Fe 6h 2.39 .
9 Fe 4f 20 Fe 6h 2.39 .
9 Fe 4f 21 Fe 6h 2.39 .
9 Fe 4f 22 Fe 6h 6.34 .
9 Fe 4f 23 Fe 6h 6.34 .
9 Fe 4f 24 Fe 6h 6.34 .
10 Fe 4f 11 Fe 4f 3.85 .
10 Fe 4f 12 Fe 4f 8.27 .
10 Fe 4f 13 Fe 6g 2.41 .
10 Fe 4f 14 Fe 6g 2.41 .
10 Fe 4f 15 Fe 6g 2.41 .
10 Fe 4f 16 Fe 6g 5.98 .
10 Fe 4f 17 Fe 6g 5.98 .
10 Fe 4f 18 Fe 6g 5.98 .
10 Fe 4f 19 Fe 6h 6.34 .
10 Fe 4f 20 Fe 6h 6.34 .
10 Fe 4f 21 Fe 6h 6.34 .
10 Fe 4f 22 Fe 6h 2.39 .
10 Fe 4f 23 Fe 6h 2.39 .
10 Fe 4f 24 Fe 6h 2.39 .
11 Fe 4f 12 Fe 4f 4.81 .
11 Fe 4f 13 Fe 6g 5.98 .
11 Fe 4f 14 Fe 6g 5.98 .
11 Fe 4f 15 Fe 6g 5.98 .
11 Fe 4f 16 Fe 6g 2.41 .
11 Fe 4f 17 Fe 6g 2.41 .
11 Fe 4f 18 Fe 6g 2.41 .
11 Fe 4f 19 Fe 6h 6.34 .
11 Fe 4f 20 Fe 6h 6.34 .
11 Fe 4f 21 Fe 6h 6.34 .
11 Fe 4f 22 Fe 6h 2.39 .
11 Fe 4f 23 Fe 6h 2.39 .
11 Fe 4f 24 Fe 6h 2.39 .
12 Fe 4f 13 Fe 6g 5.98 .
12 Fe 4f 14 Fe 6g 5.98 .
12 Fe 4f 15 Fe 6g 5.98 .
12 Fe 4f 16 Fe 6g 2.41 .
12 Fe 4f 17 Fe 6g 2.41 .
12 Fe 4f 18 Fe 6g 2.41 .
12 Fe 4f 19 Fe 6h 2.39 .
12 Fe 4f 20 Fe 6h 2.39 .
12 Fe 4f 21 Fe 6h 2.39 .
12 Fe 4f 22 Fe 6h 6.34 .
12 Fe 4f 23 Fe 6h 6.34 .
12 Fe 4f 24 Fe 6h 6.34 .
13 Fe 6g 14 Fe 6g 2.39 .
13 Fe 6g 15 Fe 6g 2.39 .
13 Fe 6g 16 Fe 6g 7.79 .
13 Fe 6g 17 Fe 6g 8.15 .
13 Fe 6g 18 Fe 6g 8.15 .
13 Fe 6g 19 Fe 6h 4.77 .
13 Fe 6g 20 Fe 6h 4.14 .
13 Fe 6g 21 Fe 6h 4.14 .
13 Fe 6g 22 Fe 6h 4.77 .
13 Fe 6g 23 Fe 6h 4.14 .
13 Fe 6g 24 Fe 6h 4.14 .
14 Fe 6g 15 Fe 6g 2.39 .
14 Fe 6g 16 Fe 6g 8.15 .
14 Fe 6g 17 Fe 6g 7.79 .
14 Fe 6g 18 Fe 6g 8.15 .
14 Fe 6g 19 Fe 6h 4.14 .
14 Fe 6g 20 Fe 6h 4.77 .
14 Fe 6g 21 Fe 6h 4.14 .
14 Fe 6g 22 Fe 6h 4.14 .
14 Fe 6g 23 Fe 6h 4.77 .
14 Fe 6g 24 Fe 6h 4.14 .
15 Fe 6g 16 Fe 6g 8.15 .
15 Fe 6g 17 Fe 6g 8.15 .
15 Fe 6g 18 Fe 6g 7.79 .
15 Fe 6g 19 Fe 6h 4.14 .
15 Fe 6g 20 Fe 6h 4.14 .
15 Fe 6g 21 Fe 6h 4.77 .
15 Fe 6g 22 Fe 6h 4.14 .
15 Fe 6g 23 Fe 6h 4.14 .
15 Fe 6g 24 Fe 6h 4.77 .
16 Fe 6g 17 Fe 6g 2.39 .
16 Fe 6g 18 Fe 6g 2.39 .
16 Fe 6g 19 Fe 6h 4.77 .
16 Fe 6g 20 Fe 6h 4.14 .
16 Fe 6g 21 Fe 6h 4.14 .
16 Fe 6g 22 Fe 6h 4.77 .
16 Fe 6g 23 Fe 6h 4.14 .
16 Fe 6g 24 Fe 6h 4.14 .
17 Fe 6g 18 Fe 6g 2.39 .
17 Fe 6g 19 Fe 6h 4.14 .
17 Fe 6g 20 Fe 6h 4.77 .
17 Fe 6g 21 Fe 6h 4.14 .
17 Fe 6g 22 Fe 6h 4.14 .
17 Fe 6g 23 Fe 6h 4.77 .
17 Fe 6g 24 Fe 6h 4.14 .
18 Fe 6g 19 Fe 6h 4.14 .
18 Fe 6g 20 Fe 6h 4.14 .
18 Fe 6g 21 Fe 6h 4.77 .
18 Fe 6g 22 Fe 6h 4.14 .
18 Fe 6g 23 Fe 6h 4.14 .
18 Fe 6g 24 Fe 6h 4.77 .
19 Fe 6h 20 Fe 6h 2.33 .
19 Fe 6h 21 Fe 6h 2.33 .
19 Fe 6h 22 Fe 6h 8.24 .
19 Fe 6h 23 Fe 6h 7.91 .
19 Fe 6h 24 Fe 6h 7.91 .
20 Fe 6h 21 Fe 6h 2.33 .
20 Fe 6h 22 Fe 6h 7.91 .
20 Fe 6h 23 Fe 6h 8.24 .
20 Fe 6h 24 Fe 6h 7.91 .
21 Fe 6h 22 Fe 6h 7.91 .
21 Fe 6h 23 Fe 6h 7.91 .
21 Fe 6h 24 Fe 6h 8.24 .
22 Fe 6h 23 Fe 6h 2.33 .
22 Fe 6h 24 Fe 6h 2.33 .
23 Fe 6h 24 Fe 6h 2.33 .
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) = (16, 16, 4) 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

Materials Project: mp-1192350
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