Material:

NbNi2

ID:

MMD-1506

Explore database:

Compounds with the same formula: NbNi2 (2 entries found)
Compounds with the same elements: Nb-Ni (12 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

NbNi2

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)

4.7957

b (Å)

4.7957

c (Å)

15.6664

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

312.033

Density (g/cm3)

8.953

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-203.5 meV/atom

Formation energy above hull

78.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NbNi2

2 entries found

Compounds with the same elements: Nb-Ni

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.06 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 Nb 4e 0.000000 0.000000 0.402472 0.00 . .
2 Nb 4e 0.000000 0.000000 0.597528 0.00 . .
3 Nb 4e 0.000000 0.000000 0.902472 0.00 . .
4 Nb 4e 0.000000 0.000000 0.097528 0.00 . .
5 Nb 4f 0.333333 0.666667 0.654069 0.00 . .
6 Nb 4f 0.666667 0.333333 0.345931 0.00 . .
7 Nb 4f 0.666667 0.333333 0.154069 0.00 . .
8 Nb 4f 0.333333 0.666667 0.845931 0.00 . .
9 Ni 4f 0.333333 0.666667 0.375907 0.00 . .
10 Ni 4f 0.666667 0.333333 0.624093 0.00 . .
11 Ni 4f 0.666667 0.333333 0.875907 0.00 . .
12 Ni 4f 0.333333 0.666667 0.124093 0.00 . .
13 Ni 6g 0.500000 0.500000 0.500000 0.00 . .
14 Ni 6g 0.500000 0.000000 0.500000 0.00 . .
15 Ni 6g 0.000000 0.500000 0.500000 0.00 . .
16 Ni 6g 0.500000 0.500000 0.000000 0.00 . .
17 Ni 6g 0.500000 0.000000 0.000000 0.00 . .
18 Ni 6g 0.000000 0.500000 0.000000 0.00 . .
19 Ni 6h 0.164412 0.835588 0.250000 0.00 . .
20 Ni 6h 0.164412 0.328824 0.250000 0.00 . .
21 Ni 6h 0.671176 0.835588 0.250000 0.00 . .
22 Ni 6h 0.835588 0.164412 0.750000 0.00 . .
23 Ni 6h 0.835588 0.671176 0.750000 0.00 . .
24 Ni 6h 0.328824 0.164412 0.750000 0.00 . .
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 3.06 .
1 Nb 4e 3 Nb 4e 7.83 .
1 Nb 4e 4 Nb 4e 4.78 .
1 Nb 4e 5 Nb 4f 4.82 .
1 Nb 4e 6 Nb 4f 2.91 .
1 Nb 4e 7 Nb 4f 4.78 .
1 Nb 4e 8 Nb 4f 7.48 .
1 Nb 4e 9 Ni 4f 2.80 .
1 Nb 4e 10 Ni 4f 4.44 .
1 Nb 4e 11 Ni 4f 7.92 .
1 Nb 4e 12 Ni 4f 5.17 .
1 Nb 4e 13 Ni 6g 2.84 .
1 Nb 4e 14 Ni 6g 2.84 .
1 Nb 4e 15 Ni 6g 2.84 .
1 Nb 4e 16 Ni 6g 6.75 .
1 Nb 4e 17 Ni 6g 6.75 .
1 Nb 4e 18 Ni 6g 6.75 .
1 Nb 4e 19 Ni 6h 2.75 .
1 Nb 4e 20 Ni 6h 2.75 .
1 Nb 4e 21 Ni 6h 2.75 .
1 Nb 4e 22 Ni 6h 5.61 .
1 Nb 4e 23 Ni 6h 5.61 .
1 Nb 4e 24 Ni 6h 5.61 .
2 Nb 4e 3 Nb 4e 4.78 .
2 Nb 4e 4 Nb 4e 7.83 .
2 Nb 4e 5 Nb 4f 2.91 .
2 Nb 4e 6 Nb 4f 4.82 .
2 Nb 4e 7 Nb 4f 7.48 .
2 Nb 4e 8 Nb 4f 4.78 .
2 Nb 4e 9 Ni 4f 4.44 .
2 Nb 4e 10 Ni 4f 2.80 .
2 Nb 4e 11 Ni 4f 5.17 .
2 Nb 4e 12 Ni 4f 7.92 .
2 Nb 4e 13 Ni 6g 2.84 .
2 Nb 4e 14 Ni 6g 2.84 .
2 Nb 4e 15 Ni 6g 2.84 .
2 Nb 4e 16 Ni 6g 6.75 .
2 Nb 4e 17 Ni 6g 6.75 .
2 Nb 4e 18 Ni 6g 6.75 .
2 Nb 4e 19 Ni 6h 5.61 .
2 Nb 4e 20 Ni 6h 5.61 .
2 Nb 4e 21 Ni 6h 5.61 .
2 Nb 4e 22 Ni 6h 2.75 .
2 Nb 4e 23 Ni 6h 2.75 .
2 Nb 4e 24 Ni 6h 2.75 .
3 Nb 4e 4 Nb 4e 3.06 .
3 Nb 4e 5 Nb 4f 4.78 .
3 Nb 4e 6 Nb 4f 7.48 .
3 Nb 4e 7 Nb 4f 4.82 .
3 Nb 4e 8 Nb 4f 2.91 .
3 Nb 4e 9 Ni 4f 7.92 .
3 Nb 4e 10 Ni 4f 5.17 .
3 Nb 4e 11 Ni 4f 2.80 .
3 Nb 4e 12 Ni 4f 4.44 .
3 Nb 4e 13 Ni 6g 6.75 .
3 Nb 4e 14 Ni 6g 6.75 .
3 Nb 4e 15 Ni 6g 6.75 .
3 Nb 4e 16 Ni 6g 2.84 .
3 Nb 4e 17 Ni 6g 2.84 .
3 Nb 4e 18 Ni 6g 2.84 .
3 Nb 4e 19 Ni 6h 5.61 .
3 Nb 4e 20 Ni 6h 5.61 .
3 Nb 4e 21 Ni 6h 5.61 .
3 Nb 4e 22 Ni 6h 2.75 .
3 Nb 4e 23 Ni 6h 2.75 .
3 Nb 4e 24 Ni 6h 2.75 .
4 Nb 4e 5 Nb 4f 7.48 .
4 Nb 4e 6 Nb 4f 4.78 .
4 Nb 4e 7 Nb 4f 2.91 .
4 Nb 4e 8 Nb 4f 4.82 .
4 Nb 4e 9 Ni 4f 5.17 .
4 Nb 4e 10 Ni 4f 7.92 .
4 Nb 4e 11 Ni 4f 4.44 .
4 Nb 4e 12 Ni 4f 2.80 .
4 Nb 4e 13 Ni 6g 6.75 .
4 Nb 4e 14 Ni 6g 6.75 .
4 Nb 4e 15 Ni 6g 6.75 .
4 Nb 4e 16 Ni 6g 2.84 .
4 Nb 4e 17 Ni 6g 2.84 .
4 Nb 4e 18 Ni 6g 2.84 .
4 Nb 4e 19 Ni 6h 2.75 .
4 Nb 4e 20 Ni 6h 2.75 .
4 Nb 4e 21 Ni 6h 2.75 .
4 Nb 4e 22 Ni 6h 5.61 .
4 Nb 4e 23 Ni 6h 5.61 .
4 Nb 4e 24 Ni 6h 5.61 .
5 Nb 4f 6 Nb 4f 5.57 .
5 Nb 4f 7 Nb 4f 8.31 .
5 Nb 4f 8 Nb 4f 3.01 .
5 Nb 4f 9 Ni 4f 4.36 .
5 Nb 4f 10 Ni 4f 2.81 .
5 Nb 4f 11 Ni 4f 4.44 .
5 Nb 4f 12 Ni 4f 7.36 .
5 Nb 4f 13 Ni 6g 2.78 .
5 Nb 4f 14 Ni 6g 2.78 .
5 Nb 4f 15 Ni 6g 2.78 .
5 Nb 4f 16 Ni 6g 5.59 .
5 Nb 4f 17 Ni 6g 5.59 .
5 Nb 4f 18 Ni 6g 5.59 .
5 Nb 4f 19 Ni 6h 6.48 .
5 Nb 4f 20 Ni 6h 6.48 .
5 Nb 4f 21 Ni 6h 6.48 .
5 Nb 4f 22 Ni 6h 2.83 .
5 Nb 4f 23 Ni 6h 2.83 .
5 Nb 4f 24 Ni 6h 2.83 .
6 Nb 4f 7 Nb 4f 3.01 .
6 Nb 4f 8 Nb 4f 8.31 .
6 Nb 4f 9 Ni 4f 2.81 .
6 Nb 4f 10 Ni 4f 4.36 .
6 Nb 4f 11 Ni 4f 7.36 .
6 Nb 4f 12 Ni 4f 4.44 .
6 Nb 4f 13 Ni 6g 2.78 .
6 Nb 4f 14 Ni 6g 2.78 .
6 Nb 4f 15 Ni 6g 2.78 .
6 Nb 4f 16 Ni 6g 5.59 .
6 Nb 4f 17 Ni 6g 5.59 .
6 Nb 4f 18 Ni 6g 5.59 .
6 Nb 4f 19 Ni 6h 2.83 .
6 Nb 4f 20 Ni 6h 2.83 .
6 Nb 4f 21 Ni 6h 2.83 .
6 Nb 4f 22 Ni 6h 6.48 .
6 Nb 4f 23 Ni 6h 6.48 .
6 Nb 4f 24 Ni 6h 6.48 .
7 Nb 4f 8 Nb 4f 5.57 .
7 Nb 4f 9 Ni 4f 4.44 .
7 Nb 4f 10 Ni 4f 7.36 .
7 Nb 4f 11 Ni 4f 4.36 .
7 Nb 4f 12 Ni 4f 2.81 .
7 Nb 4f 13 Ni 6g 5.59 .
7 Nb 4f 14 Ni 6g 5.59 .
7 Nb 4f 15 Ni 6g 5.59 .
7 Nb 4f 16 Ni 6g 2.78 .
7 Nb 4f 17 Ni 6g 2.78 .
7 Nb 4f 18 Ni 6g 2.78 .
7 Nb 4f 19 Ni 6h 2.83 .
7 Nb 4f 20 Ni 6h 2.83 .
7 Nb 4f 21 Ni 6h 2.83 .
7 Nb 4f 22 Ni 6h 6.48 .
7 Nb 4f 23 Ni 6h 6.48 .
7 Nb 4f 24 Ni 6h 6.48 .
8 Nb 4f 9 Ni 4f 7.36 .
8 Nb 4f 10 Ni 4f 4.44 .
8 Nb 4f 11 Ni 4f 2.81 .
8 Nb 4f 12 Ni 4f 4.36 .
8 Nb 4f 13 Ni 6g 5.59 .
8 Nb 4f 14 Ni 6g 5.59 .
8 Nb 4f 15 Ni 6g 5.59 .
8 Nb 4f 16 Ni 6g 2.78 .
8 Nb 4f 17 Ni 6g 2.78 .
8 Nb 4f 18 Ni 6g 2.78 .
8 Nb 4f 19 Ni 6h 6.48 .
8 Nb 4f 20 Ni 6h 6.48 .
8 Nb 4f 21 Ni 6h 6.48 .
8 Nb 4f 22 Ni 6h 2.83 .
8 Nb 4f 23 Ni 6h 2.83 .
8 Nb 4f 24 Ni 6h 2.83 .
9 Ni 4f 10 Ni 4f 4.77 .
9 Ni 4f 11 Ni 4f 8.31 .
9 Ni 4f 12 Ni 4f 3.95 .
9 Ni 4f 13 Ni 6g 2.39 .
9 Ni 4f 14 Ni 6g 2.39 .
9 Ni 4f 15 Ni 6g 2.39 .
9 Ni 4f 16 Ni 6g 6.05 .
9 Ni 4f 17 Ni 6g 6.05 .
9 Ni 4f 18 Ni 6g 6.05 .
9 Ni 4f 19 Ni 6h 2.42 .
9 Ni 4f 20 Ni 6h 2.42 .
9 Ni 4f 21 Ni 6h 2.42 .
9 Ni 4f 22 Ni 6h 6.33 .
9 Ni 4f 23 Ni 6h 6.33 .
9 Ni 4f 24 Ni 6h 6.33 .
10 Ni 4f 11 Ni 4f 3.95 .
10 Ni 4f 12 Ni 4f 8.31 .
10 Ni 4f 13 Ni 6g 2.39 .
10 Ni 4f 14 Ni 6g 2.39 .
10 Ni 4f 15 Ni 6g 2.39 .
10 Ni 4f 16 Ni 6g 6.05 .
10 Ni 4f 17 Ni 6g 6.05 .
10 Ni 4f 18 Ni 6g 6.05 .
10 Ni 4f 19 Ni 6h 6.33 .
10 Ni 4f 20 Ni 6h 6.33 .
10 Ni 4f 21 Ni 6h 6.33 .
10 Ni 4f 22 Ni 6h 2.42 .
10 Ni 4f 23 Ni 6h 2.42 .
10 Ni 4f 24 Ni 6h 2.42 .
11 Ni 4f 12 Ni 4f 4.77 .
11 Ni 4f 13 Ni 6g 6.05 .
11 Ni 4f 14 Ni 6g 6.05 .
11 Ni 4f 15 Ni 6g 6.05 .
11 Ni 4f 16 Ni 6g 2.39 .
11 Ni 4f 17 Ni 6g 2.39 .
11 Ni 4f 18 Ni 6g 2.39 .
11 Ni 4f 19 Ni 6h 6.33 .
11 Ni 4f 20 Ni 6h 6.33 .
11 Ni 4f 21 Ni 6h 6.33 .
11 Ni 4f 22 Ni 6h 2.42 .
11 Ni 4f 23 Ni 6h 2.42 .
11 Ni 4f 24 Ni 6h 2.42 .
12 Ni 4f 13 Ni 6g 6.05 .
12 Ni 4f 14 Ni 6g 6.05 .
12 Ni 4f 15 Ni 6g 6.05 .
12 Ni 4f 16 Ni 6g 2.39 .
12 Ni 4f 17 Ni 6g 2.39 .
12 Ni 4f 18 Ni 6g 2.39 .
12 Ni 4f 19 Ni 6h 2.42 .
12 Ni 4f 20 Ni 6h 2.42 .
12 Ni 4f 21 Ni 6h 2.42 .
12 Ni 4f 22 Ni 6h 6.33 .
12 Ni 4f 23 Ni 6h 6.33 .
12 Ni 4f 24 Ni 6h 6.33 .
13 Ni 6g 14 Ni 6g 2.40 .
13 Ni 6g 15 Ni 6g 2.40 .
13 Ni 6g 16 Ni 6g 7.83 .
13 Ni 6g 17 Ni 6g 8.19 .
13 Ni 6g 18 Ni 6g 8.19 .
13 Ni 6g 19 Ni 6h 4.79 .
13 Ni 6g 20 Ni 6h 4.16 .
13 Ni 6g 21 Ni 6h 4.16 .
13 Ni 6g 22 Ni 6h 4.79 .
13 Ni 6g 23 Ni 6h 4.16 .
13 Ni 6g 24 Ni 6h 4.16 .
14 Ni 6g 15 Ni 6g 2.40 .
14 Ni 6g 16 Ni 6g 8.19 .
14 Ni 6g 17 Ni 6g 7.83 .
14 Ni 6g 18 Ni 6g 8.19 .
14 Ni 6g 19 Ni 6h 4.16 .
14 Ni 6g 20 Ni 6h 4.79 .
14 Ni 6g 21 Ni 6h 4.16 .
14 Ni 6g 22 Ni 6h 4.16 .
14 Ni 6g 23 Ni 6h 4.79 .
14 Ni 6g 24 Ni 6h 4.16 .
15 Ni 6g 16 Ni 6g 8.19 .
15 Ni 6g 17 Ni 6g 8.19 .
15 Ni 6g 18 Ni 6g 7.83 .
15 Ni 6g 19 Ni 6h 4.16 .
15 Ni 6g 20 Ni 6h 4.16 .
15 Ni 6g 21 Ni 6h 4.79 .
15 Ni 6g 22 Ni 6h 4.16 .
15 Ni 6g 23 Ni 6h 4.16 .
15 Ni 6g 24 Ni 6h 4.79 .
16 Ni 6g 17 Ni 6g 2.40 .
16 Ni 6g 18 Ni 6g 2.40 .
16 Ni 6g 19 Ni 6h 4.79 .
16 Ni 6g 20 Ni 6h 4.16 .
16 Ni 6g 21 Ni 6h 4.16 .
16 Ni 6g 22 Ni 6h 4.79 .
16 Ni 6g 23 Ni 6h 4.16 .
16 Ni 6g 24 Ni 6h 4.16 .
17 Ni 6g 18 Ni 6g 2.40 .
17 Ni 6g 19 Ni 6h 4.16 .
17 Ni 6g 20 Ni 6h 4.79 .
17 Ni 6g 21 Ni 6h 4.16 .
17 Ni 6g 22 Ni 6h 4.16 .
17 Ni 6g 23 Ni 6h 4.79 .
17 Ni 6g 24 Ni 6h 4.16 .
18 Ni 6g 19 Ni 6h 4.16 .
18 Ni 6g 20 Ni 6h 4.16 .
18 Ni 6g 21 Ni 6h 4.79 .
18 Ni 6g 22 Ni 6h 4.16 .
18 Ni 6g 23 Ni 6h 4.16 .
18 Ni 6g 24 Ni 6h 4.79 .
19 Ni 6h 20 Ni 6h 2.37 .
19 Ni 6h 21 Ni 6h 2.37 .
19 Ni 6h 22 Ni 6h 8.30 .
19 Ni 6h 23 Ni 6h 7.95 .
19 Ni 6h 24 Ni 6h 7.95 .
20 Ni 6h 21 Ni 6h 2.37 .
20 Ni 6h 22 Ni 6h 7.95 .
20 Ni 6h 23 Ni 6h 8.30 .
20 Ni 6h 24 Ni 6h 7.95 .
21 Ni 6h 22 Ni 6h 7.95 .
21 Ni 6h 23 Ni 6h 7.95 .
21 Ni 6h 24 Ni 6h 8.30 .
22 Ni 6h 23 Ni 6h 2.37 .
22 Ni 6h 24 Ni 6h 2.37 .
23 Ni 6h 24 Ni 6h 2.37 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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

Materials Project: mp-1191285
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