Material:

Nb6Ni7

ID:

MMD-1477

Explore database:

Compounds with the same formula: Nb6Ni7 (1 entry 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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Nb6Ni7

The number of formula units per unit cell

3

The total number of atoms per unit cell

39

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

4.8929

b (Å)

4.8929

c (Å)

26.4984

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

549.389

Density (g/cm3)

8.780

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-230.5 meV/atom

Formation energy above hull

8.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Nb6Ni7

1 entry found

Compounds with the same elements: Nb-Ni

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 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 6c 0.000000 0.000000 0.831361 -0.00 . .
2 Nb 6c 0.333333 0.666667 0.835306 -0.00 . .
3 Nb 6c 0.666667 0.333333 0.988797 -0.00 . .
4 Nb 6c 0.666667 0.333333 0.677869 -0.00 . .
5 Nb 6c 0.666667 0.333333 0.882630 0.00 . .
6 Nb 6c 0.666667 0.333333 0.784036 0.00 . .
7 Nb 6c 0.666667 0.333333 0.164694 -0.00 . .
8 Nb 6c 0.000000 0.000000 0.168639 -0.00 . .
9 Nb 6c 0.333333 0.666667 0.322131 -0.00 . .
10 Nb 6c 0.333333 0.666667 0.011203 -0.00 . .
11 Nb 6c 0.333333 0.666667 0.215964 0.00 . .
12 Nb 6c 0.333333 0.666667 0.117370 0.00 . .
13 Nb 6c 0.333333 0.666667 0.498028 -0.00 . .
14 Nb 6c 0.666667 0.333333 0.501972 -0.00 . .
15 Nb 6c 0.000000 0.000000 0.655464 -0.00 . .
16 Nb 6c 0.000000 0.000000 0.344536 -0.00 . .
17 Nb 6c 0.000000 0.000000 0.549297 0.00 . .
18 Nb 6c 0.000000 0.000000 0.450703 0.00 . .
19 Ni 3a 0.000000 0.000000 0.000000 -0.00 . .
20 Ni 3a 0.166866 0.833134 0.742579 -0.00 . .
21 Ni 3a 0.166866 0.333731 0.742579 -0.00 . .
22 Ni 18h 0.666269 0.833134 0.742579 -0.00 . .
23 Ni 18h 0.166468 0.833532 0.924088 -0.00 . .
24 Ni 18h 0.166468 0.332936 0.924088 -0.00 . .
25 Ni 18h 0.667064 0.833532 0.924088 -0.00 . .
26 Ni 18h 0.666667 0.333333 0.333333 -0.00 . .
27 Ni 18h 0.833532 0.166468 0.075912 -0.00 . .
28 Ni 18h 0.833532 0.667064 0.075912 -0.00 . .
29 Ni 18h 0.332936 0.166468 0.075912 -0.00 . .
30 Ni 18h 0.833134 0.166866 0.257421 -0.00 . .
31 Ni 18h 0.833134 0.666269 0.257421 -0.00 . .
32 Ni 18h 0.333731 0.166866 0.257421 -0.00 . .
33 Ni 18h 0.333333 0.666667 0.666667 -0.00 . .
34 Ni 18h 0.500199 0.499801 0.409245 -0.00 . .
35 Ni 18h 0.500199 0.000398 0.409245 -0.00 . .
36 Ni 18h 0.999602 0.499801 0.409245 -0.00 . .
37 Ni 18h 0.499801 0.500199 0.590755 -0.00 . .
38 Ni 18h 0.499801 0.999602 0.590755 -0.00 . .
39 Ni 18h 0.000398 0.500199 0.590755 -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 6c 2 Nb 6c 2.83 .
1 Nb 6c 3 Nb 6c 5.04 .
1 Nb 6c 4 Nb 6c 4.95 .
1 Nb 6c 5 Nb 6c 3.13 .
1 Nb 6c 6 Nb 6c 3.09 .
1 Nb 6c 7 Nb 6c 9.27 .
1 Nb 6c 8 Nb 6c 8.94 .
1 Nb 6c 9 Nb 6c 13.31 .
1 Nb 6c 10 Nb 6c 5.54 .
1 Nb 6c 11 Nb 6c 10.58 .
1 Nb 6c 12 Nb 6c 8.09 .
1 Nb 6c 13 Nb 6c 9.27 .
1 Nb 6c 14 Nb 6c 9.17 .
1 Nb 6c 15 Nb 6c 4.66 .
1 Nb 6c 16 Nb 6c 12.90 .
1 Nb 6c 17 Nb 6c 7.47 .
1 Nb 6c 18 Nb 6c 10.09 .
1 Nb 6c 19 Ni 3a 4.47 .
1 Nb 6c 20 Ni 3a 2.74 .
1 Nb 6c 21 Ni 3a 2.74 .
1 Nb 6c 22 Ni 18h 2.74 .
1 Nb 6c 23 Ni 18h 2.83 .
1 Nb 6c 24 Ni 18h 2.83 .
1 Nb 6c 25 Ni 18h 2.83 .
1 Nb 6c 26 Ni 18h 13.50 .
1 Nb 6c 27 Ni 18h 6.63 .
1 Nb 6c 28 Ni 18h 6.63 .
1 Nb 6c 29 Ni 18h 6.63 .
1 Nb 6c 30 Ni 18h 11.38 .
1 Nb 6c 31 Ni 18h 11.38 .
1 Nb 6c 32 Ni 18h 11.38 .
1 Nb 6c 33 Ni 18h 5.20 .
1 Nb 6c 34 Ni 18h 11.45 .
1 Nb 6c 35 Ni 18h 11.45 .
1 Nb 6c 36 Ni 18h 11.45 .
1 Nb 6c 37 Ni 18h 6.83 .
1 Nb 6c 38 Ni 18h 6.83 .
1 Nb 6c 39 Ni 18h 6.83 .
2 Nb 6c 3 Nb 6c 4.95 .
2 Nb 6c 4 Nb 6c 5.04 .
2 Nb 6c 5 Nb 6c 3.09 .
2 Nb 6c 6 Nb 6c 3.13 .
2 Nb 6c 7 Nb 6c 9.17 .
2 Nb 6c 8 Nb 6c 9.27 .
2 Nb 6c 9 Nb 6c 12.90 .
2 Nb 6c 10 Nb 6c 4.66 .
2 Nb 6c 11 Nb 6c 10.09 .
2 Nb 6c 12 Nb 6c 7.47 .
2 Nb 6c 13 Nb 6c 8.94 .
2 Nb 6c 14 Nb 6c 9.27 .
2 Nb 6c 15 Nb 6c 5.54 .
2 Nb 6c 16 Nb 6c 13.31 .
2 Nb 6c 17 Nb 6c 8.09 .
2 Nb 6c 18 Nb 6c 10.58 .
2 Nb 6c 19 Ni 3a 5.20 .
2 Nb 6c 20 Ni 3a 2.83 .
2 Nb 6c 21 Ni 3a 2.83 .
2 Nb 6c 22 Ni 18h 2.83 .
2 Nb 6c 23 Ni 18h 2.74 .
2 Nb 6c 24 Ni 18h 2.74 .
2 Nb 6c 25 Ni 18h 2.74 .
2 Nb 6c 26 Ni 18h 13.50 .
2 Nb 6c 27 Ni 18h 6.83 .
2 Nb 6c 28 Ni 18h 6.83 .
2 Nb 6c 29 Ni 18h 6.83 .
2 Nb 6c 30 Ni 18h 11.45 .
2 Nb 6c 31 Ni 18h 11.45 .
2 Nb 6c 32 Ni 18h 11.45 .
2 Nb 6c 33 Ni 18h 4.47 .
2 Nb 6c 34 Ni 18h 11.38 .
2 Nb 6c 35 Ni 18h 11.38 .
2 Nb 6c 36 Ni 18h 11.38 .
2 Nb 6c 37 Ni 18h 6.63 .
2 Nb 6c 38 Ni 18h 6.63 .
2 Nb 6c 39 Ni 18h 6.63 .
3 Nb 6c 4 Nb 6c 8.24 .
3 Nb 6c 5 Nb 6c 2.81 .
3 Nb 6c 6 Nb 6c 5.43 .
3 Nb 6c 7 Nb 6c 4.66 .
3 Nb 6c 8 Nb 6c 5.54 .
3 Nb 6c 9 Nb 6c 9.27 .
3 Nb 6c 10 Nb 6c 2.89 .
3 Nb 6c 11 Nb 6c 6.65 .
3 Nb 6c 12 Nb 6c 4.43 .
3 Nb 6c 13 Nb 6c 13.31 .
3 Nb 6c 14 Nb 6c 12.90 .
3 Nb 6c 15 Nb 6c 9.27 .
3 Nb 6c 16 Nb 6c 9.84 .
3 Nb 6c 17 Nb 6c 11.98 .
3 Nb 6c 18 Nb 6c 12.56 .
3 Nb 6c 19 Ni 3a 2.84 .
3 Nb 6c 20 Ni 3a 6.97 .
3 Nb 6c 21 Ni 3a 6.97 .
3 Nb 6c 22 Ni 18h 6.97 .
3 Nb 6c 23 Ni 18h 2.99 .
3 Nb 6c 24 Ni 18h 2.99 .
3 Nb 6c 25 Ni 18h 2.99 .
3 Nb 6c 26 Ni 18h 9.13 .
3 Nb 6c 27 Ni 18h 2.71 .
3 Nb 6c 28 Ni 18h 2.71 .
3 Nb 6c 29 Ni 18h 2.71 .
3 Nb 6c 30 Ni 18h 7.26 .
3 Nb 6c 31 Ni 18h 7.26 .
3 Nb 6c 32 Ni 18h 7.26 .
3 Nb 6c 33 Ni 18h 8.99 .
3 Nb 6c 34 Ni 18h 11.23 .
3 Nb 6c 35 Ni 18h 11.23 .
3 Nb 6c 36 Ni 18h 11.23 .
3 Nb 6c 37 Ni 18h 10.64 .
3 Nb 6c 38 Ni 18h 10.64 .
3 Nb 6c 39 Ni 18h 10.64 .
4 Nb 6c 5 Nb 6c 5.43 .
4 Nb 6c 6 Nb 6c 2.81 .
4 Nb 6c 7 Nb 6c 12.90 .
4 Nb 6c 8 Nb 6c 13.31 .
4 Nb 6c 9 Nb 6c 9.84 .
4 Nb 6c 10 Nb 6c 9.27 .
4 Nb 6c 11 Nb 6c 12.56 .
4 Nb 6c 12 Nb 6c 11.98 .
4 Nb 6c 13 Nb 6c 5.54 .
4 Nb 6c 14 Nb 6c 4.66 .
4 Nb 6c 15 Nb 6c 2.89 .
4 Nb 6c 16 Nb 6c 9.27 .
4 Nb 6c 17 Nb 6c 4.43 .
4 Nb 6c 18 Nb 6c 6.65 .
4 Nb 6c 19 Ni 3a 8.99 .
4 Nb 6c 20 Ni 3a 2.99 .
4 Nb 6c 21 Ni 3a 2.99 .
4 Nb 6c 22 Ni 18h 2.99 .
4 Nb 6c 23 Ni 18h 6.97 .
4 Nb 6c 24 Ni 18h 6.97 .
4 Nb 6c 25 Ni 18h 6.97 .
4 Nb 6c 26 Ni 18h 9.13 .
4 Nb 6c 27 Ni 18h 10.64 .
4 Nb 6c 28 Ni 18h 10.64 .
4 Nb 6c 29 Ni 18h 10.64 .
4 Nb 6c 30 Ni 18h 11.23 .
4 Nb 6c 31 Ni 18h 11.23 .
4 Nb 6c 32 Ni 18h 11.23 .
4 Nb 6c 33 Ni 18h 2.84 .
4 Nb 6c 34 Ni 18h 7.26 .
4 Nb 6c 35 Ni 18h 7.26 .
4 Nb 6c 36 Ni 18h 7.26 .
4 Nb 6c 37 Ni 18h 2.71 .
4 Nb 6c 38 Ni 18h 2.71 .
4 Nb 6c 39 Ni 18h 2.71 .
5 Nb 6c 6 Nb 6c 2.61 .
5 Nb 6c 7 Nb 6c 7.47 .
5 Nb 6c 8 Nb 6c 8.09 .
5 Nb 6c 9 Nb 6c 11.98 .
5 Nb 6c 10 Nb 6c 4.43 .
5 Nb 6c 11 Nb 6c 9.27 .
5 Nb 6c 12 Nb 6c 6.83 .
5 Nb 6c 13 Nb 6c 10.58 .
5 Nb 6c 14 Nb 6c 10.09 .
5 Nb 6c 15 Nb 6c 6.65 .
5 Nb 6c 16 Nb 6c 12.56 .
5 Nb 6c 17 Nb 6c 9.27 .
5 Nb 6c 18 Nb 6c 11.79 .
5 Nb 6c 19 Ni 3a 4.20 .
5 Nb 6c 20 Ni 3a 4.44 .
5 Nb 6c 21 Ni 3a 4.44 .
5 Nb 6c 22 Ni 18h 4.44 .
5 Nb 6c 23 Ni 18h 2.68 .
5 Nb 6c 24 Ni 18h 2.68 .
5 Nb 6c 25 Ni 18h 2.68 .
5 Nb 6c 26 Ni 18h 11.94 .
5 Nb 6c 27 Ni 18h 5.31 .
5 Nb 6c 28 Ni 18h 5.31 .
5 Nb 6c 29 Ni 18h 5.31 .
5 Nb 6c 30 Ni 18h 10.03 .
5 Nb 6c 31 Ni 18h 10.03 .
5 Nb 6c 32 Ni 18h 10.03 .
5 Nb 6c 33 Ni 18h 6.38 .
5 Nb 6c 34 Ni 18h 12.62 .
5 Nb 6c 35 Ni 18h 12.62 .
5 Nb 6c 36 Ni 18h 12.62 .
5 Nb 6c 37 Ni 18h 7.86 .
5 Nb 6c 38 Ni 18h 7.86 .
5 Nb 6c 39 Ni 18h 7.86 .
6 Nb 6c 7 Nb 6c 10.09 .
6 Nb 6c 8 Nb 6c 10.58 .
6 Nb 6c 9 Nb 6c 12.56 .
6 Nb 6c 10 Nb 6c 6.65 .
6 Nb 6c 11 Nb 6c 11.79 .
6 Nb 6c 12 Nb 6c 9.27 .
6 Nb 6c 13 Nb 6c 8.09 .
6 Nb 6c 14 Nb 6c 7.47 .
6 Nb 6c 15 Nb 6c 4.43 .
6 Nb 6c 16 Nb 6c 11.98 .
6 Nb 6c 17 Nb 6c 6.83 .
6 Nb 6c 18 Nb 6c 9.27 .
6 Nb 6c 19 Ni 3a 6.38 .
6 Nb 6c 20 Ni 3a 2.68 .
6 Nb 6c 21 Ni 3a 2.68 .
6 Nb 6c 22 Ni 18h 2.68 .
6 Nb 6c 23 Ni 18h 4.44 .
6 Nb 6c 24 Ni 18h 4.44 .
6 Nb 6c 25 Ni 18h 4.44 .
6 Nb 6c 26 Ni 18h 11.94 .
6 Nb 6c 27 Ni 18h 7.86 .
6 Nb 6c 28 Ni 18h 7.86 .
6 Nb 6c 29 Ni 18h 7.86 .
6 Nb 6c 30 Ni 18h 12.62 .
6 Nb 6c 31 Ni 18h 12.62 .
6 Nb 6c 32 Ni 18h 12.62 .
6 Nb 6c 33 Ni 18h 4.20 .
6 Nb 6c 34 Ni 18h 10.03 .
6 Nb 6c 35 Ni 18h 10.03 .
6 Nb 6c 36 Ni 18h 10.03 .
6 Nb 6c 37 Ni 18h 5.31 .
6 Nb 6c 38 Ni 18h 5.31 .
6 Nb 6c 39 Ni 18h 5.31 .
7 Nb 6c 8 Nb 6c 2.83 .
7 Nb 6c 9 Nb 6c 5.04 .
7 Nb 6c 10 Nb 6c 4.95 .
7 Nb 6c 11 Nb 6c 3.13 .
7 Nb 6c 12 Nb 6c 3.09 .
7 Nb 6c 13 Nb 6c 9.27 .
7 Nb 6c 14 Nb 6c 8.94 .
7 Nb 6c 15 Nb 6c 13.31 .
7 Nb 6c 16 Nb 6c 5.54 .
7 Nb 6c 17 Nb 6c 10.58 .
7 Nb 6c 18 Nb 6c 8.09 .
7 Nb 6c 19 Ni 3a 5.20 .
7 Nb 6c 20 Ni 3a 11.45 .
7 Nb 6c 21 Ni 3a 11.45 .
7 Nb 6c 22 Ni 18h 11.45 .
7 Nb 6c 23 Ni 18h 6.83 .
7 Nb 6c 24 Ni 18h 6.83 .
7 Nb 6c 25 Ni 18h 6.83 .
7 Nb 6c 26 Ni 18h 4.47 .
7 Nb 6c 27 Ni 18h 2.74 .
7 Nb 6c 28 Ni 18h 2.74 .
7 Nb 6c 29 Ni 18h 2.74 .
7 Nb 6c 30 Ni 18h 2.83 .
7 Nb 6c 31 Ni 18h 2.83 .
7 Nb 6c 32 Ni 18h 2.83 .
7 Nb 6c 33 Ni 18h 13.50 .
7 Nb 6c 34 Ni 18h 6.63 .
7 Nb 6c 35 Ni 18h 6.63 .
7 Nb 6c 36 Ni 18h 6.63 .
7 Nb 6c 37 Ni 18h 11.38 .
7 Nb 6c 38 Ni 18h 11.38 .
7 Nb 6c 39 Ni 18h 11.38 .
8 Nb 6c 9 Nb 6c 4.95 .
8 Nb 6c 10 Nb 6c 5.04 .
8 Nb 6c 11 Nb 6c 3.09 .
8 Nb 6c 12 Nb 6c 3.13 .
8 Nb 6c 13 Nb 6c 9.17 .
8 Nb 6c 14 Nb 6c 9.27 .
8 Nb 6c 15 Nb 6c 12.90 .
8 Nb 6c 16 Nb 6c 4.66 .
8 Nb 6c 17 Nb 6c 10.09 .
8 Nb 6c 18 Nb 6c 7.47 .
8 Nb 6c 19 Ni 3a 4.47 .
8 Nb 6c 20 Ni 3a 11.38 .
8 Nb 6c 21 Ni 3a 11.38 .
8 Nb 6c 22 Ni 18h 11.38 .
8 Nb 6c 23 Ni 18h 6.63 .
8 Nb 6c 24 Ni 18h 6.63 .
8 Nb 6c 25 Ni 18h 6.63 .
8 Nb 6c 26 Ni 18h 5.20 .
8 Nb 6c 27 Ni 18h 2.83 .
8 Nb 6c 28 Ni 18h 2.83 .
8 Nb 6c 29 Ni 18h 2.83 .
8 Nb 6c 30 Ni 18h 2.74 .
8 Nb 6c 31 Ni 18h 2.74 .
8 Nb 6c 32 Ni 18h 2.74 .
8 Nb 6c 33 Ni 18h 13.50 .
8 Nb 6c 34 Ni 18h 6.83 .
8 Nb 6c 35 Ni 18h 6.83 .
8 Nb 6c 36 Ni 18h 6.83 .
8 Nb 6c 37 Ni 18h 11.45 .
8 Nb 6c 38 Ni 18h 11.45 .
8 Nb 6c 39 Ni 18h 11.45 .
9 Nb 6c 10 Nb 6c 8.24 .
9 Nb 6c 11 Nb 6c 2.81 .
9 Nb 6c 12 Nb 6c 5.43 .
9 Nb 6c 13 Nb 6c 4.66 .
9 Nb 6c 14 Nb 6c 5.54 .
9 Nb 6c 15 Nb 6c 9.27 .
9 Nb 6c 16 Nb 6c 2.89 .
9 Nb 6c 17 Nb 6c 6.65 .
9 Nb 6c 18 Nb 6c 4.43 .
9 Nb 6c 19 Ni 3a 8.99 .
9 Nb 6c 20 Ni 3a 11.23 .
9 Nb 6c 21 Ni 3a 11.23 .
9 Nb 6c 22 Ni 18h 11.23 .
9 Nb 6c 23 Ni 18h 10.64 .
9 Nb 6c 24 Ni 18h 10.64 .
9 Nb 6c 25 Ni 18h 10.64 .
9 Nb 6c 26 Ni 18h 2.84 .
9 Nb 6c 27 Ni 18h 6.97 .
9 Nb 6c 28 Ni 18h 6.97 .
9 Nb 6c 29 Ni 18h 6.97 .
9 Nb 6c 30 Ni 18h 2.99 .
9 Nb 6c 31 Ni 18h 2.99 .
9 Nb 6c 32 Ni 18h 2.99 .
9 Nb 6c 33 Ni 18h 9.13 .
9 Nb 6c 34 Ni 18h 2.71 .
9 Nb 6c 35 Ni 18h 2.71 .
9 Nb 6c 36 Ni 18h 2.71 .
9 Nb 6c 37 Ni 18h 7.26 .
9 Nb 6c 38 Ni 18h 7.26 .
9 Nb 6c 39 Ni 18h 7.26 .
10 Nb 6c 11 Nb 6c 5.43 .
10 Nb 6c 12 Nb 6c 2.81 .
10 Nb 6c 13 Nb 6c 12.90 .
10 Nb 6c 14 Nb 6c 13.31 .
10 Nb 6c 15 Nb 6c 9.84 .
10 Nb 6c 16 Nb 6c 9.27 .
10 Nb 6c 17 Nb 6c 12.56 .
10 Nb 6c 18 Nb 6c 11.98 .
10 Nb 6c 19 Ni 3a 2.84 .
10 Nb 6c 20 Ni 3a 7.26 .
10 Nb 6c 21 Ni 3a 7.26 .
10 Nb 6c 22 Ni 18h 7.26 .
10 Nb 6c 23 Ni 18h 2.71 .
10 Nb 6c 24 Ni 18h 2.71 .
10 Nb 6c 25 Ni 18h 2.71 .
10 Nb 6c 26 Ni 18h 8.99 .
10 Nb 6c 27 Ni 18h 2.99 .
10 Nb 6c 28 Ni 18h 2.99 .
10 Nb 6c 29 Ni 18h 2.99 .
10 Nb 6c 30 Ni 18h 6.97 .
10 Nb 6c 31 Ni 18h 6.97 .
10 Nb 6c 32 Ni 18h 6.97 .
10 Nb 6c 33 Ni 18h 9.13 .
10 Nb 6c 34 Ni 18h 10.64 .
10 Nb 6c 35 Ni 18h 10.64 .
10 Nb 6c 36 Ni 18h 10.64 .
10 Nb 6c 37 Ni 18h 11.23 .
10 Nb 6c 38 Ni 18h 11.23 .
10 Nb 6c 39 Ni 18h 11.23 .
11 Nb 6c 12 Nb 6c 2.61 .
11 Nb 6c 13 Nb 6c 7.47 .
11 Nb 6c 14 Nb 6c 8.09 .
11 Nb 6c 15 Nb 6c 11.98 .
11 Nb 6c 16 Nb 6c 4.43 .
11 Nb 6c 17 Nb 6c 9.27 .
11 Nb 6c 18 Nb 6c 6.83 .
11 Nb 6c 19 Ni 3a 6.38 .
11 Nb 6c 20 Ni 3a 12.62 .
11 Nb 6c 21 Ni 3a 12.62 .
11 Nb 6c 22 Ni 18h 12.62 .
11 Nb 6c 23 Ni 18h 7.86 .
11 Nb 6c 24 Ni 18h 7.86 .
11 Nb 6c 25 Ni 18h 7.86 .
11 Nb 6c 26 Ni 18h 4.20 .
11 Nb 6c 27 Ni 18h 4.44 .
11 Nb 6c 28 Ni 18h 4.44 .
11 Nb 6c 29 Ni 18h 4.44 .
11 Nb 6c 30 Ni 18h 2.68 .
11 Nb 6c 31 Ni 18h 2.68 .
11 Nb 6c 32 Ni 18h 2.68 .
11 Nb 6c 33 Ni 18h 11.94 .
11 Nb 6c 34 Ni 18h 5.31 .
11 Nb 6c 35 Ni 18h 5.31 .
11 Nb 6c 36 Ni 18h 5.31 .
11 Nb 6c 37 Ni 18h 10.03 .
11 Nb 6c 38 Ni 18h 10.03 .
11 Nb 6c 39 Ni 18h 10.03 .
12 Nb 6c 13 Nb 6c 10.09 .
12 Nb 6c 14 Nb 6c 10.58 .
12 Nb 6c 15 Nb 6c 12.56 .
12 Nb 6c 16 Nb 6c 6.65 .
12 Nb 6c 17 Nb 6c 11.79 .
12 Nb 6c 18 Nb 6c 9.27 .
12 Nb 6c 19 Ni 3a 4.20 .
12 Nb 6c 20 Ni 3a 10.03 .
12 Nb 6c 21 Ni 3a 10.03 .
12 Nb 6c 22 Ni 18h 10.03 .
12 Nb 6c 23 Ni 18h 5.31 .
12 Nb 6c 24 Ni 18h 5.31 .
12 Nb 6c 25 Ni 18h 5.31 .
12 Nb 6c 26 Ni 18h 6.38 .
12 Nb 6c 27 Ni 18h 2.68 .
12 Nb 6c 28 Ni 18h 2.68 .
12 Nb 6c 29 Ni 18h 2.68 .
12 Nb 6c 30 Ni 18h 4.44 .
12 Nb 6c 31 Ni 18h 4.44 .
12 Nb 6c 32 Ni 18h 4.44 .
12 Nb 6c 33 Ni 18h 11.94 .
12 Nb 6c 34 Ni 18h 7.86 .
12 Nb 6c 35 Ni 18h 7.86 .
12 Nb 6c 36 Ni 18h 7.86 .
12 Nb 6c 37 Ni 18h 12.62 .
12 Nb 6c 38 Ni 18h 12.62 .
12 Nb 6c 39 Ni 18h 12.62 .
13 Nb 6c 14 Nb 6c 2.83 .
13 Nb 6c 15 Nb 6c 5.04 .
13 Nb 6c 16 Nb 6c 4.95 .
13 Nb 6c 17 Nb 6c 3.13 .
13 Nb 6c 18 Nb 6c 3.09 .
13 Nb 6c 19 Ni 3a 13.50 .
13 Nb 6c 20 Ni 3a 6.63 .
13 Nb 6c 21 Ni 3a 6.63 .
13 Nb 6c 22 Ni 18h 6.63 .
13 Nb 6c 23 Ni 18h 11.38 .
13 Nb 6c 24 Ni 18h 11.38 .
13 Nb 6c 25 Ni 18h 11.38 .
13 Nb 6c 26 Ni 18h 5.20 .
13 Nb 6c 27 Ni 18h 11.45 .
13 Nb 6c 28 Ni 18h 11.45 .
13 Nb 6c 29 Ni 18h 11.45 .
13 Nb 6c 30 Ni 18h 6.83 .
13 Nb 6c 31 Ni 18h 6.83 .
13 Nb 6c 32 Ni 18h 6.83 .
13 Nb 6c 33 Ni 18h 4.47 .
13 Nb 6c 34 Ni 18h 2.74 .
13 Nb 6c 35 Ni 18h 2.74 .
13 Nb 6c 36 Ni 18h 2.74 .
13 Nb 6c 37 Ni 18h 2.83 .
13 Nb 6c 38 Ni 18h 2.83 .
13 Nb 6c 39 Ni 18h 2.83 .
14 Nb 6c 15 Nb 6c 4.95 .
14 Nb 6c 16 Nb 6c 5.04 .
14 Nb 6c 17 Nb 6c 3.09 .
14 Nb 6c 18 Nb 6c 3.13 .
14 Nb 6c 19 Ni 3a 13.50 .
14 Nb 6c 20 Ni 3a 6.83 .
14 Nb 6c 21 Ni 3a 6.83 .
14 Nb 6c 22 Ni 18h 6.83 .
14 Nb 6c 23 Ni 18h 11.45 .
14 Nb 6c 24 Ni 18h 11.45 .
14 Nb 6c 25 Ni 18h 11.45 .
14 Nb 6c 26 Ni 18h 4.47 .
14 Nb 6c 27 Ni 18h 11.38 .
14 Nb 6c 28 Ni 18h 11.38 .
14 Nb 6c 29 Ni 18h 11.38 .
14 Nb 6c 30 Ni 18h 6.63 .
14 Nb 6c 31 Ni 18h 6.63 .
14 Nb 6c 32 Ni 18h 6.63 .
14 Nb 6c 33 Ni 18h 5.20 .
14 Nb 6c 34 Ni 18h 2.83 .
14 Nb 6c 35 Ni 18h 2.83 .
14 Nb 6c 36 Ni 18h 2.83 .
14 Nb 6c 37 Ni 18h 2.74 .
14 Nb 6c 38 Ni 18h 2.74 .
14 Nb 6c 39 Ni 18h 2.74 .
15 Nb 6c 16 Nb 6c 8.24 .
15 Nb 6c 17 Nb 6c 2.81 .
15 Nb 6c 18 Nb 6c 5.43 .
15 Nb 6c 19 Ni 3a 9.13 .
15 Nb 6c 20 Ni 3a 2.71 .
15 Nb 6c 21 Ni 3a 2.71 .
15 Nb 6c 22 Ni 18h 2.71 .
15 Nb 6c 23 Ni 18h 7.26 .
15 Nb 6c 24 Ni 18h 7.26 .
15 Nb 6c 25 Ni 18h 7.26 .
15 Nb 6c 26 Ni 18h 8.99 .
15 Nb 6c 27 Ni 18h 11.23 .
15 Nb 6c 28 Ni 18h 11.23 .
15 Nb 6c 29 Ni 18h 11.23 .
15 Nb 6c 30 Ni 18h 10.64 .
15 Nb 6c 31 Ni 18h 10.64 .
15 Nb 6c 32 Ni 18h 10.64 .
15 Nb 6c 33 Ni 18h 2.84 .
15 Nb 6c 34 Ni 18h 6.97 .
15 Nb 6c 35 Ni 18h 6.97 .
15 Nb 6c 36 Ni 18h 6.97 .
15 Nb 6c 37 Ni 18h 2.99 .
15 Nb 6c 38 Ni 18h 2.99 .
15 Nb 6c 39 Ni 18h 2.99 .
16 Nb 6c 17 Nb 6c 5.43 .
16 Nb 6c 18 Nb 6c 2.81 .
16 Nb 6c 19 Ni 3a 9.13 .
16 Nb 6c 20 Ni 3a 10.64 .
16 Nb 6c 21 Ni 3a 10.64 .
16 Nb 6c 22 Ni 18h 10.64 .
16 Nb 6c 23 Ni 18h 11.23 .
16 Nb 6c 24 Ni 18h 11.23 .
16 Nb 6c 25 Ni 18h 11.23 .
16 Nb 6c 26 Ni 18h 2.84 .
16 Nb 6c 27 Ni 18h 7.26 .
16 Nb 6c 28 Ni 18h 7.26 .
16 Nb 6c 29 Ni 18h 7.26 .
16 Nb 6c 30 Ni 18h 2.71 .
16 Nb 6c 31 Ni 18h 2.71 .
16 Nb 6c 32 Ni 18h 2.71 .
16 Nb 6c 33 Ni 18h 8.99 .
16 Nb 6c 34 Ni 18h 2.99 .
16 Nb 6c 35 Ni 18h 2.99 .
16 Nb 6c 36 Ni 18h 2.99 .
16 Nb 6c 37 Ni 18h 6.97 .
16 Nb 6c 38 Ni 18h 6.97 .
16 Nb 6c 39 Ni 18h 6.97 .
17 Nb 6c 18 Nb 6c 2.61 .
17 Nb 6c 19 Ni 3a 11.94 .
17 Nb 6c 20 Ni 3a 5.31 .
17 Nb 6c 21 Ni 3a 5.31 .
17 Nb 6c 22 Ni 18h 5.31 .
17 Nb 6c 23 Ni 18h 10.03 .
17 Nb 6c 24 Ni 18h 10.03 .
17 Nb 6c 25 Ni 18h 10.03 .
17 Nb 6c 26 Ni 18h 6.38 .
17 Nb 6c 27 Ni 18h 12.62 .
17 Nb 6c 28 Ni 18h 12.62 .
17 Nb 6c 29 Ni 18h 12.62 .
17 Nb 6c 30 Ni 18h 7.86 .
17 Nb 6c 31 Ni 18h 7.86 .
17 Nb 6c 32 Ni 18h 7.86 .
17 Nb 6c 33 Ni 18h 4.20 .
17 Nb 6c 34 Ni 18h 4.44 .
17 Nb 6c 35 Ni 18h 4.44 .
17 Nb 6c 36 Ni 18h 4.44 .
17 Nb 6c 37 Ni 18h 2.68 .
17 Nb 6c 38 Ni 18h 2.68 .
17 Nb 6c 39 Ni 18h 2.68 .
18 Nb 6c 19 Ni 3a 11.94 .
18 Nb 6c 20 Ni 3a 7.86 .
18 Nb 6c 21 Ni 3a 7.86 .
18 Nb 6c 22 Ni 18h 7.86 .
18 Nb 6c 23 Ni 18h 12.62 .
18 Nb 6c 24 Ni 18h 12.62 .
18 Nb 6c 25 Ni 18h 12.62 .
18 Nb 6c 26 Ni 18h 4.20 .
18 Nb 6c 27 Ni 18h 10.03 .
18 Nb 6c 28 Ni 18h 10.03 .
18 Nb 6c 29 Ni 18h 10.03 .
18 Nb 6c 30 Ni 18h 5.31 .
18 Nb 6c 31 Ni 18h 5.31 .
18 Nb 6c 32 Ni 18h 5.31 .
18 Nb 6c 33 Ni 18h 6.38 .
18 Nb 6c 34 Ni 18h 2.68 .
18 Nb 6c 35 Ni 18h 2.68 .
18 Nb 6c 36 Ni 18h 2.68 .
18 Nb 6c 37 Ni 18h 4.44 .
18 Nb 6c 38 Ni 18h 4.44 .
18 Nb 6c 39 Ni 18h 4.44 .
19 Ni 3a 20 Ni 3a 6.97 .
19 Ni 3a 21 Ni 3a 6.97 .
19 Ni 3a 22 Ni 18h 6.97 .
19 Ni 3a 23 Ni 18h 2.46 .
19 Ni 3a 24 Ni 18h 2.46 .
19 Ni 3a 25 Ni 18h 2.46 .
19 Ni 3a 26 Ni 18h 9.27 .
19 Ni 3a 27 Ni 18h 2.46 .
19 Ni 3a 28 Ni 18h 2.46 .
19 Ni 3a 29 Ni 18h 2.46 .
19 Ni 3a 30 Ni 18h 6.97 .
19 Ni 3a 31 Ni 18h 6.97 .
19 Ni 3a 32 Ni 18h 6.97 .
19 Ni 3a 33 Ni 18h 9.27 .
19 Ni 3a 34 Ni 18h 11.12 .
19 Ni 3a 35 Ni 18h 11.12 .
19 Ni 3a 36 Ni 18h 11.12 .
19 Ni 3a 37 Ni 18h 11.12 .
19 Ni 3a 38 Ni 18h 11.12 .
19 Ni 3a 39 Ni 18h 11.12 .
20 Ni 3a 21 Ni 3a 2.44 .
20 Ni 3a 22 Ni 18h 2.44 .
20 Ni 3a 23 Ni 18h 4.81 .
20 Ni 3a 24 Ni 18h 5.40 .
20 Ni 3a 25 Ni 18h 5.40 .
20 Ni 3a 26 Ni 18h 11.12 .
20 Ni 3a 27 Ni 18h 9.27 .
20 Ni 3a 28 Ni 18h 8.95 .
20 Ni 3a 29 Ni 18h 8.95 .
20 Ni 3a 30 Ni 18h 13.16 .
20 Ni 3a 31 Ni 18h 12.93 .
20 Ni 3a 32 Ni 18h 12.93 .
20 Ni 3a 33 Ni 18h 2.46 .
20 Ni 3a 34 Ni 18h 9.27 .
20 Ni 3a 35 Ni 18h 8.95 .
20 Ni 3a 36 Ni 18h 8.95 .
20 Ni 3a 37 Ni 18h 4.91 .
20 Ni 3a 38 Ni 18h 4.26 .
20 Ni 3a 39 Ni 18h 4.26 .
21 Ni 3a 22 Ni 18h 2.44 .
21 Ni 3a 23 Ni 18h 5.40 .
21 Ni 3a 24 Ni 18h 4.81 .
21 Ni 3a 25 Ni 18h 5.40 .
21 Ni 3a 26 Ni 18h 11.12 .
21 Ni 3a 27 Ni 18h 8.95 .
21 Ni 3a 28 Ni 18h 9.27 .
21 Ni 3a 29 Ni 18h 8.95 .
21 Ni 3a 30 Ni 18h 12.93 .
21 Ni 3a 31 Ni 18h 13.16 .
21 Ni 3a 32 Ni 18h 12.93 .
21 Ni 3a 33 Ni 18h 2.46 .
21 Ni 3a 34 Ni 18h 8.95 .
21 Ni 3a 35 Ni 18h 9.27 .
21 Ni 3a 36 Ni 18h 8.95 .
21 Ni 3a 37 Ni 18h 4.26 .
21 Ni 3a 38 Ni 18h 4.91 .
21 Ni 3a 39 Ni 18h 4.26 .
22 Ni 18h 23 Ni 18h 5.40 .
22 Ni 18h 24 Ni 18h 5.40 .
22 Ni 18h 25 Ni 18h 4.81 .
22 Ni 18h 26 Ni 18h 11.12 .
22 Ni 18h 27 Ni 18h 8.95 .
22 Ni 18h 28 Ni 18h 8.95 .
22 Ni 18h 29 Ni 18h 9.27 .
22 Ni 18h 30 Ni 18h 12.93 .
22 Ni 18h 31 Ni 18h 12.93 .
22 Ni 18h 32 Ni 18h 13.16 .
22 Ni 18h 33 Ni 18h 2.46 .
22 Ni 18h 34 Ni 18h 8.95 .
22 Ni 18h 35 Ni 18h 8.95 .
22 Ni 18h 36 Ni 18h 9.27 .
22 Ni 18h 37 Ni 18h 4.26 .
22 Ni 18h 38 Ni 18h 4.26 .
22 Ni 18h 39 Ni 18h 4.91 .
23 Ni 18h 24 Ni 18h 2.44 .
23 Ni 18h 25 Ni 18h 2.44 .
23 Ni 18h 26 Ni 18h 11.12 .
23 Ni 18h 27 Ni 18h 4.91 .
23 Ni 18h 28 Ni 18h 4.26 .
23 Ni 18h 29 Ni 18h 4.26 .
23 Ni 18h 30 Ni 18h 9.27 .
23 Ni 18h 31 Ni 18h 8.95 .
23 Ni 18h 32 Ni 18h 8.95 .
23 Ni 18h 33 Ni 18h 6.97 .
23 Ni 18h 34 Ni 18h 13.16 .
23 Ni 18h 35 Ni 18h 12.93 .
23 Ni 18h 36 Ni 18h 12.93 .
23 Ni 18h 37 Ni 18h 9.27 .
23 Ni 18h 38 Ni 18h 8.95 .
23 Ni 18h 39 Ni 18h 8.95 .
24 Ni 18h 25 Ni 18h 2.44 .
24 Ni 18h 26 Ni 18h 11.12 .
24 Ni 18h 27 Ni 18h 4.26 .
24 Ni 18h 28 Ni 18h 4.91 .
24 Ni 18h 29 Ni 18h 4.26 .
24 Ni 18h 30 Ni 18h 8.95 .
24 Ni 18h 31 Ni 18h 9.27 .
24 Ni 18h 32 Ni 18h 8.95 .
24 Ni 18h 33 Ni 18h 6.97 .
24 Ni 18h 34 Ni 18h 12.93 .
24 Ni 18h 35 Ni 18h 13.16 .
24 Ni 18h 36 Ni 18h 12.93 .
24 Ni 18h 37 Ni 18h 8.95 .
24 Ni 18h 38 Ni 18h 9.27 .
24 Ni 18h 39 Ni 18h 8.95 .
25 Ni 18h 26 Ni 18h 11.12 .
25 Ni 18h 27 Ni 18h 4.26 .
25 Ni 18h 28 Ni 18h 4.26 .
25 Ni 18h 29 Ni 18h 4.91 .
25 Ni 18h 30 Ni 18h 8.95 .
25 Ni 18h 31 Ni 18h 8.95 .
25 Ni 18h 32 Ni 18h 9.27 .
25 Ni 18h 33 Ni 18h 6.97 .
25 Ni 18h 34 Ni 18h 12.93 .
25 Ni 18h 35 Ni 18h 12.93 .
25 Ni 18h 36 Ni 18h 13.16 .
25 Ni 18h 37 Ni 18h 8.95 .
25 Ni 18h 38 Ni 18h 8.95 .
25 Ni 18h 39 Ni 18h 9.27 .
26 Ni 18h 27 Ni 18h 6.97 .
26 Ni 18h 28 Ni 18h 6.97 .
26 Ni 18h 29 Ni 18h 6.97 .
26 Ni 18h 30 Ni 18h 2.46 .
26 Ni 18h 31 Ni 18h 2.46 .
26 Ni 18h 32 Ni 18h 2.46 .
26 Ni 18h 33 Ni 18h 9.27 .
26 Ni 18h 34 Ni 18h 2.46 .
26 Ni 18h 35 Ni 18h 2.46 .
26 Ni 18h 36 Ni 18h 2.46 .
26 Ni 18h 37 Ni 18h 6.97 .
26 Ni 18h 38 Ni 18h 6.97 .
26 Ni 18h 39 Ni 18h 6.97 .
27 Ni 18h 28 Ni 18h 2.44 .
27 Ni 18h 29 Ni 18h 2.44 .
27 Ni 18h 30 Ni 18h 4.81 .
27 Ni 18h 31 Ni 18h 5.40 .
27 Ni 18h 32 Ni 18h 5.40 .
27 Ni 18h 33 Ni 18h 11.12 .
27 Ni 18h 34 Ni 18h 9.27 .
27 Ni 18h 35 Ni 18h 8.95 .
27 Ni 18h 36 Ni 18h 8.95 .
27 Ni 18h 37 Ni 18h 13.16 .
27 Ni 18h 38 Ni 18h 12.93 .
27 Ni 18h 39 Ni 18h 12.93 .
28 Ni 18h 29 Ni 18h 2.44 .
28 Ni 18h 30 Ni 18h 5.40 .
28 Ni 18h 31 Ni 18h 4.81 .
28 Ni 18h 32 Ni 18h 5.40 .
28 Ni 18h 33 Ni 18h 11.12 .
28 Ni 18h 34 Ni 18h 8.95 .
28 Ni 18h 35 Ni 18h 9.27 .
28 Ni 18h 36 Ni 18h 8.95 .
28 Ni 18h 37 Ni 18h 12.93 .
28 Ni 18h 38 Ni 18h 13.16 .
28 Ni 18h 39 Ni 18h 12.93 .
29 Ni 18h 30 Ni 18h 5.40 .
29 Ni 18h 31 Ni 18h 5.40 .
29 Ni 18h 32 Ni 18h 4.81 .
29 Ni 18h 33 Ni 18h 11.12 .
29 Ni 18h 34 Ni 18h 8.95 .
29 Ni 18h 35 Ni 18h 8.95 .
29 Ni 18h 36 Ni 18h 9.27 .
29 Ni 18h 37 Ni 18h 12.93 .
29 Ni 18h 38 Ni 18h 12.93 .
29 Ni 18h 39 Ni 18h 13.16 .
30 Ni 18h 31 Ni 18h 2.44 .
30 Ni 18h 32 Ni 18h 2.44 .
30 Ni 18h 33 Ni 18h 11.12 .
30 Ni 18h 34 Ni 18h 4.91 .
30 Ni 18h 35 Ni 18h 4.26 .
30 Ni 18h 36 Ni 18h 4.26 .
30 Ni 18h 37 Ni 18h 9.27 .
30 Ni 18h 38 Ni 18h 8.95 .
30 Ni 18h 39 Ni 18h 8.95 .
31 Ni 18h 32 Ni 18h 2.44 .
31 Ni 18h 33 Ni 18h 11.12 .
31 Ni 18h 34 Ni 18h 4.26 .
31 Ni 18h 35 Ni 18h 4.91 .
31 Ni 18h 36 Ni 18h 4.26 .
31 Ni 18h 37 Ni 18h 8.95 .
31 Ni 18h 38 Ni 18h 9.27 .
31 Ni 18h 39 Ni 18h 8.95 .
32 Ni 18h 33 Ni 18h 11.12 .
32 Ni 18h 34 Ni 18h 4.26 .
32 Ni 18h 35 Ni 18h 4.26 .
32 Ni 18h 36 Ni 18h 4.91 .
32 Ni 18h 37 Ni 18h 8.95 .
32 Ni 18h 38 Ni 18h 8.95 .
32 Ni 18h 39 Ni 18h 9.27 .
33 Ni 18h 34 Ni 18h 6.97 .
33 Ni 18h 35 Ni 18h 6.97 .
33 Ni 18h 36 Ni 18h 6.97 .
33 Ni 18h 37 Ni 18h 2.46 .
33 Ni 18h 38 Ni 18h 2.46 .
33 Ni 18h 39 Ni 18h 2.46 .
34 Ni 18h 35 Ni 18h 2.44 .
34 Ni 18h 36 Ni 18h 2.44 .
34 Ni 18h 37 Ni 18h 4.81 .
34 Ni 18h 38 Ni 18h 5.40 .
34 Ni 18h 39 Ni 18h 5.40 .
35 Ni 18h 36 Ni 18h 2.44 .
35 Ni 18h 37 Ni 18h 5.40 .
35 Ni 18h 38 Ni 18h 4.81 .
35 Ni 18h 39 Ni 18h 5.40 .
36 Ni 18h 37 Ni 18h 5.40 .
36 Ni 18h 38 Ni 18h 5.40 .
36 Ni 18h 39 Ni 18h 4.81 .
37 Ni 18h 38 Ni 18h 2.44 .
37 Ni 18h 39 Ni 18h 2.44 .
38 Ni 18h 39 Ni 18h 2.44 .
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-1105044
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