Material:

Ni12P5

ID:

MMD-1583

Explore database:

Compounds with the same formula: Ni12P5 (1 entry found)
Compounds with the same elements: Ni-P (13 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

tetragonal

Space group number

87

Hermann-Mauguin

I4/m

Hall

-I 4

Point group

4/m

Structure data:

Normalized formula

Ni12P5

The number of formula units per unit cell

2

The total number of atoms per unit cell

34

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

8.6287

b (Å)

8.6287

c (Å)

5.0365

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

374.990

Density (g/cm3)

7.609

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-467.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ni12P5

1 entry found

Compounds with the same elements: Ni-P

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ni 16i 0.819088 0.883107 0.751201 0.00 . .
2 Ni 16i 0.180912 0.116893 0.751201 0.00 . .
3 Ni 16i 0.383107 0.680912 0.251201 0.00 . .
4 Ni 16i 0.633862 0.060350 0.000000 -0.00 . .
5 Ni 16i 0.560350 0.866138 0.500000 -0.00 . .
6 Ni 16i 0.439650 0.133862 0.500000 -0.00 . .
7 Ni 16i 0.366138 0.939650 0.000000 -0.00 . .
8 Ni 16i 0.616893 0.319088 0.251201 0.00 . .
9 Ni 16i 0.616893 0.319088 0.748799 0.00 . .
10 Ni 16i 0.819088 0.883107 0.248799 0.00 . .
11 Ni 16i 0.180912 0.116893 0.248799 0.00 . .
12 Ni 16i 0.383107 0.680912 0.748799 0.00 . .
13 Ni 16i 0.319088 0.383107 0.251201 0.00 . .
14 Ni 16i 0.680912 0.616893 0.251201 0.00 . .
15 Ni 16i 0.883107 0.180912 0.751201 0.00 . .
16 Ni 16i 0.133862 0.560350 0.500000 -0.00 . .
17 Ni 8h 0.060350 0.366138 0.000000 -0.00 . .
18 Ni 8h 0.939650 0.633862 0.000000 -0.00 . .
19 Ni 8h 0.866138 0.439650 0.500000 -0.00 . .
20 Ni 8h 0.116893 0.819088 0.751201 0.00 . .
21 Ni 8h 0.116893 0.819088 0.248799 0.00 . .
22 Ni 8h 0.319088 0.383107 0.748799 0.00 . .
23 Ni 8h 0.680912 0.616893 0.748799 0.00 . .
24 Ni 8h 0.883107 0.180912 0.248799 0.00 . .
25 P 2a 0.000000 0.000000 0.000000 0.00 . .
26 P 2a 0.694568 0.086872 0.500000 0.00 . .
27 P 8h 0.586872 0.805432 0.000000 0.00 . .
28 P 8h 0.413128 0.194568 0.000000 0.00 . .
29 P 8h 0.305432 0.913128 0.500000 0.00 . .
30 P 8h 0.500000 0.500000 0.500000 0.00 . .
31 P 8h 0.194568 0.586872 0.000000 0.00 . .
32 P 8h 0.086872 0.305432 0.500000 0.00 . .
33 P 8h 0.913128 0.694568 0.500000 0.00 . .
34 P 8h 0.805432 0.413128 0.000000 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 Ni 16i 2 Ni 16i 3.72 .
1 Ni 16i 3 Ni 16i 4.85 .
1 Ni 16i 4 Ni 16i 2.54 .
1 Ni 16i 5 Ni 16i 2.57 .
1 Ni 16i 6 Ni 16i 4.12 .
1 Ni 16i 7 Ni 16i 4.13 .
1 Ni 16i 8 Ni 16i 4.85 .
1 Ni 16i 9 Ni 16i 4.15 .
1 Ni 16i 10 Ni 16i 2.51 .
1 Ni 16i 11 Ni 16i 4.48 .
1 Ni 16i 12 Ni 16i 4.15 .
1 Ni 16i 13 Ni 16i 6.60 .
1 Ni 16i 14 Ni 16i 3.61 .
1 Ni 16i 15 Ni 16i 2.63 .
1 Ni 16i 16 Ni 16i 4.09 .
1 Ni 16i 17 Ni 8h 4.82 .
1 Ni 16i 18 Ni 8h 2.70 .
1 Ni 16i 19 Ni 8h 4.05 .
1 Ni 16i 20 Ni 8h 2.63 .
1 Ni 16i 21 Ni 8h 3.63 .
1 Ni 16i 22 Ni 8h 6.10 .
1 Ni 16i 23 Ni 8h 2.59 .
1 Ni 16i 24 Ni 8h 3.63 .
1 Ni 16i 25 P 2a 2.24 .
1 Ni 16i 26 P 2a 2.42 .
1 Ni 16i 27 P 8h 2.46 .
1 Ni 16i 28 P 8h 4.59 .
1 Ni 16i 29 P 8h 4.39 .
1 Ni 16i 30 P 8h 4.48 .
1 Ni 16i 31 P 8h 4.31 .
1 Ni 16i 32 P 8h 4.50 .
1 Ni 16i 33 P 8h 2.21 .
1 Ni 16i 34 P 8h 4.25 .
2 Ni 16i 3 Ni 16i 4.85 .
2 Ni 16i 4 Ni 16i 4.13 .
2 Ni 16i 5 Ni 16i 4.12 .
2 Ni 16i 6 Ni 16i 2.57 .
2 Ni 16i 7 Ni 16i 2.54 .
2 Ni 16i 8 Ni 16i 4.85 .
2 Ni 16i 9 Ni 16i 4.15 .
2 Ni 16i 10 Ni 16i 4.48 .
2 Ni 16i 11 Ni 16i 2.51 .
2 Ni 16i 12 Ni 16i 4.15 .
2 Ni 16i 13 Ni 16i 3.61 .
2 Ni 16i 14 Ni 16i 6.60 .
2 Ni 16i 15 Ni 16i 2.63 .
2 Ni 16i 16 Ni 16i 4.05 .
2 Ni 16i 17 Ni 8h 2.70 .
2 Ni 16i 18 Ni 8h 4.82 .
2 Ni 16i 19 Ni 8h 4.09 .
2 Ni 16i 20 Ni 8h 2.63 .
2 Ni 16i 21 Ni 8h 3.63 .
2 Ni 16i 22 Ni 8h 2.59 .
2 Ni 16i 23 Ni 8h 6.10 .
2 Ni 16i 24 Ni 8h 3.63 .
2 Ni 16i 25 P 2a 2.24 .
2 Ni 16i 26 P 2a 4.39 .
2 Ni 16i 27 P 8h 4.59 .
2 Ni 16i 28 P 8h 2.46 .
2 Ni 16i 29 P 8h 2.42 .
2 Ni 16i 30 P 8h 4.48 .
2 Ni 16i 31 P 8h 4.25 .
2 Ni 16i 32 P 8h 2.21 .
2 Ni 16i 33 P 8h 4.50 .
2 Ni 16i 34 P 8h 4.31 .
3 Ni 16i 4 Ni 16i 4.12 .
3 Ni 16i 5 Ni 16i 2.54 .
3 Ni 16i 6 Ni 16i 4.13 .
3 Ni 16i 7 Ni 16i 2.57 .
3 Ni 16i 8 Ni 16i 3.72 .
3 Ni 16i 9 Ni 16i 4.48 .
3 Ni 16i 10 Ni 16i 4.15 .
3 Ni 16i 11 Ni 16i 4.15 .
3 Ni 16i 12 Ni 16i 2.51 .
3 Ni 16i 13 Ni 16i 2.63 .
3 Ni 16i 14 Ni 16i 2.63 .
3 Ni 16i 15 Ni 16i 6.60 .
3 Ni 16i 16 Ni 16i 2.70 .
3 Ni 16i 17 Ni 8h 4.09 .
3 Ni 16i 18 Ni 8h 4.05 .
3 Ni 16i 19 Ni 8h 4.82 .
3 Ni 16i 20 Ni 8h 3.61 .
3 Ni 16i 21 Ni 8h 2.59 .
3 Ni 16i 22 Ni 8h 3.63 .
3 Ni 16i 23 Ni 8h 3.63 .
3 Ni 16i 24 Ni 8h 6.10 .
3 Ni 16i 25 P 2a 4.48 .
3 Ni 16i 26 P 2a 4.59 .
3 Ni 16i 27 P 8h 2.42 .
3 Ni 16i 28 P 8h 4.39 .
3 Ni 16i 29 P 8h 2.46 .
3 Ni 16i 30 P 8h 2.24 .
3 Ni 16i 31 P 8h 2.21 .
3 Ni 16i 32 P 8h 4.31 .
3 Ni 16i 33 P 8h 4.25 .
3 Ni 16i 34 P 8h 4.50 .
4 Ni 16i 5 Ni 16i 3.09 .
4 Ni 16i 6 Ni 16i 3.09 .
4 Ni 16i 7 Ni 16i 2.53 .
4 Ni 16i 8 Ni 16i 2.57 .
4 Ni 16i 9 Ni 16i 2.57 .
4 Ni 16i 10 Ni 16i 2.54 .
4 Ni 16i 11 Ni 16i 4.13 .
4 Ni 16i 12 Ni 16i 4.12 .
4 Ni 16i 13 Ni 16i 4.09 .
4 Ni 16i 14 Ni 16i 4.05 .
4 Ni 16i 15 Ni 16i 2.70 .
4 Ni 16i 16 Ni 16i 6.60 .
4 Ni 16i 17 Ni 8h 4.53 .
4 Ni 16i 18 Ni 8h 4.53 .
4 Ni 16i 19 Ni 8h 4.59 .
4 Ni 16i 20 Ni 8h 4.82 .
4 Ni 16i 21 Ni 8h 4.82 .
4 Ni 16i 22 Ni 8h 4.09 .
4 Ni 16i 23 Ni 8h 4.05 .
4 Ni 16i 24 Ni 8h 2.70 .
4 Ni 16i 25 P 2a 3.20 .
4 Ni 16i 26 P 2a 2.58 .
4 Ni 16i 27 P 8h 2.24 .
4 Ni 16i 28 P 8h 2.23 .
4 Ni 16i 29 P 8h 4.00 .
4 Ni 16i 30 P 8h 4.70 .
4 Ni 16i 31 P 8h 5.57 .
4 Ni 16i 32 P 8h 5.11 .
4 Ni 16i 33 P 8h 4.70 .
4 Ni 16i 34 P 8h 3.38 .
5 Ni 16i 6 Ni 16i 2.53 .
5 Ni 16i 7 Ni 16i 3.09 .
5 Ni 16i 8 Ni 16i 4.13 .
5 Ni 16i 9 Ni 16i 4.13 .
5 Ni 16i 10 Ni 16i 2.57 .
5 Ni 16i 11 Ni 16i 4.12 .
5 Ni 16i 12 Ni 16i 2.54 .
5 Ni 16i 13 Ni 16i 4.82 .
5 Ni 16i 14 Ni 16i 2.70 .
5 Ni 16i 15 Ni 16i 4.09 .
5 Ni 16i 16 Ni 16i 4.53 .
5 Ni 16i 17 Ni 8h 6.60 .
5 Ni 16i 18 Ni 8h 4.59 .
5 Ni 16i 19 Ni 8h 4.53 .
5 Ni 16i 20 Ni 8h 4.05 .
5 Ni 16i 21 Ni 8h 4.05 .
5 Ni 16i 22 Ni 8h 4.82 .
5 Ni 16i 23 Ni 8h 2.70 .
5 Ni 16i 24 Ni 8h 4.09 .
5 Ni 16i 25 P 2a 4.70 .
5 Ni 16i 26 P 2a 2.23 .
5 Ni 16i 27 P 8h 2.58 .
5 Ni 16i 28 P 8h 4.00 .
5 Ni 16i 29 P 8h 2.24 .
5 Ni 16i 30 P 8h 3.20 .
5 Ni 16i 31 P 8h 4.70 .
5 Ni 16i 32 P 8h 5.57 .
5 Ni 16i 33 P 8h 3.38 .
5 Ni 16i 34 P 8h 5.11 .
6 Ni 16i 7 Ni 16i 3.09 .
6 Ni 16i 8 Ni 16i 2.54 .
6 Ni 16i 9 Ni 16i 2.54 .
6 Ni 16i 10 Ni 16i 4.12 .
6 Ni 16i 11 Ni 16i 2.57 .
6 Ni 16i 12 Ni 16i 4.13 .
6 Ni 16i 13 Ni 16i 2.70 .
6 Ni 16i 14 Ni 16i 4.82 .
6 Ni 16i 15 Ni 16i 4.05 .
6 Ni 16i 16 Ni 16i 4.53 .
6 Ni 16i 17 Ni 8h 4.59 .
6 Ni 16i 18 Ni 8h 6.60 .
6 Ni 16i 19 Ni 8h 4.53 .
6 Ni 16i 20 Ni 8h 4.09 .
6 Ni 16i 21 Ni 8h 4.09 .
6 Ni 16i 22 Ni 8h 2.70 .
6 Ni 16i 23 Ni 8h 4.82 .
6 Ni 16i 24 Ni 8h 4.05 .
6 Ni 16i 25 P 2a 4.70 .
6 Ni 16i 26 P 2a 2.24 .
6 Ni 16i 27 P 8h 4.00 .
6 Ni 16i 28 P 8h 2.58 .
6 Ni 16i 29 P 8h 2.23 .
6 Ni 16i 30 P 8h 3.20 .
6 Ni 16i 31 P 8h 5.11 .
6 Ni 16i 32 P 8h 3.38 .
6 Ni 16i 33 P 8h 5.57 .
6 Ni 16i 34 P 8h 4.70 .
7 Ni 16i 8 Ni 16i 4.12 .
7 Ni 16i 9 Ni 16i 4.12 .
7 Ni 16i 10 Ni 16i 4.13 .
7 Ni 16i 11 Ni 16i 2.54 .
7 Ni 16i 12 Ni 16i 2.57 .
7 Ni 16i 13 Ni 16i 4.05 .
7 Ni 16i 14 Ni 16i 4.09 .
7 Ni 16i 15 Ni 16i 4.82 .
7 Ni 16i 16 Ni 16i 4.59 .
7 Ni 16i 17 Ni 8h 4.53 .
7 Ni 16i 18 Ni 8h 4.53 .
7 Ni 16i 19 Ni 8h 6.60 .
7 Ni 16i 20 Ni 8h 2.70 .
7 Ni 16i 21 Ni 8h 2.70 .
7 Ni 16i 22 Ni 8h 4.05 .
7 Ni 16i 23 Ni 8h 4.09 .
7 Ni 16i 24 Ni 8h 4.82 .
7 Ni 16i 25 P 2a 3.20 .
7 Ni 16i 26 P 2a 4.00 .
7 Ni 16i 27 P 8h 2.23 .
7 Ni 16i 28 P 8h 2.24 .
7 Ni 16i 29 P 8h 2.58 .
7 Ni 16i 30 P 8h 4.70 .
7 Ni 16i 31 P 8h 3.38 .
7 Ni 16i 32 P 8h 4.70 .
7 Ni 16i 33 P 8h 5.11 .
7 Ni 16i 34 P 8h 5.57 .
8 Ni 16i 9 Ni 16i 2.51 .
8 Ni 16i 10 Ni 16i 4.15 .
8 Ni 16i 11 Ni 16i 4.15 .
8 Ni 16i 12 Ni 16i 4.48 .
8 Ni 16i 13 Ni 16i 2.63 .
8 Ni 16i 14 Ni 16i 2.63 .
8 Ni 16i 15 Ni 16i 3.61 .
8 Ni 16i 16 Ni 16i 4.82 .
8 Ni 16i 17 Ni 8h 4.05 .
8 Ni 16i 18 Ni 8h 4.09 .
8 Ni 16i 19 Ni 8h 2.70 .
8 Ni 16i 20 Ni 8h 6.60 .
8 Ni 16i 21 Ni 8h 6.10 .
8 Ni 16i 22 Ni 8h 3.63 .
8 Ni 16i 23 Ni 8h 3.63 .
8 Ni 16i 24 Ni 8h 2.59 .
8 Ni 16i 25 P 2a 4.48 .
8 Ni 16i 26 P 2a 2.46 .
8 Ni 16i 27 P 8h 4.39 .
8 Ni 16i 28 P 8h 2.42 .
8 Ni 16i 29 P 8h 4.59 .
8 Ni 16i 30 P 8h 2.24 .
8 Ni 16i 31 P 8h 4.50 .
8 Ni 16i 32 P 8h 4.25 .
8 Ni 16i 33 P 8h 4.31 .
8 Ni 16i 34 P 8h 2.21 .
9 Ni 16i 10 Ni 16i 4.85 .
9 Ni 16i 11 Ni 16i 4.85 .
9 Ni 16i 12 Ni 16i 3.72 .
9 Ni 16i 13 Ni 16i 3.63 .
9 Ni 16i 14 Ni 16i 3.63 .
9 Ni 16i 15 Ni 16i 2.59 .
9 Ni 16i 16 Ni 16i 4.82 .
9 Ni 16i 17 Ni 8h 4.05 .
9 Ni 16i 18 Ni 8h 4.09 .
9 Ni 16i 19 Ni 8h 2.70 .
9 Ni 16i 20 Ni 8h 6.10 .
9 Ni 16i 21 Ni 8h 6.60 .
9 Ni 16i 22 Ni 8h 2.63 .
9 Ni 16i 23 Ni 8h 2.63 .
9 Ni 16i 24 Ni 8h 3.61 .
9 Ni 16i 25 P 2a 4.48 .
9 Ni 16i 26 P 2a 2.46 .
9 Ni 16i 27 P 8h 4.39 .
9 Ni 16i 28 P 8h 2.42 .
9 Ni 16i 29 P 8h 4.59 .
9 Ni 16i 30 P 8h 2.24 .
9 Ni 16i 31 P 8h 4.50 .
9 Ni 16i 32 P 8h 4.25 .
9 Ni 16i 33 P 8h 4.31 .
9 Ni 16i 34 P 8h 2.21 .
10 Ni 16i 11 Ni 16i 3.72 .
10 Ni 16i 12 Ni 16i 4.85 .
10 Ni 16i 13 Ni 16i 6.10 .
10 Ni 16i 14 Ni 16i 2.59 .
10 Ni 16i 15 Ni 16i 3.63 .
10 Ni 16i 16 Ni 16i 4.09 .
10 Ni 16i 17 Ni 8h 4.82 .
10 Ni 16i 18 Ni 8h 2.70 .
10 Ni 16i 19 Ni 8h 4.05 .
10 Ni 16i 20 Ni 8h 3.63 .
10 Ni 16i 21 Ni 8h 2.63 .
10 Ni 16i 22 Ni 8h 6.60 .
10 Ni 16i 23 Ni 8h 3.61 .
10 Ni 16i 24 Ni 8h 2.63 .
10 Ni 16i 25 P 2a 2.24 .
10 Ni 16i 26 P 2a 2.42 .
10 Ni 16i 27 P 8h 2.46 .
10 Ni 16i 28 P 8h 4.59 .
10 Ni 16i 29 P 8h 4.39 .
10 Ni 16i 30 P 8h 4.48 .
10 Ni 16i 31 P 8h 4.31 .
10 Ni 16i 32 P 8h 4.50 .
10 Ni 16i 33 P 8h 2.21 .
10 Ni 16i 34 P 8h 4.25 .
11 Ni 16i 12 Ni 16i 4.85 .
11 Ni 16i 13 Ni 16i 2.59 .
11 Ni 16i 14 Ni 16i 6.10 .
11 Ni 16i 15 Ni 16i 3.63 .
11 Ni 16i 16 Ni 16i 4.05 .
11 Ni 16i 17 Ni 8h 2.70 .
11 Ni 16i 18 Ni 8h 4.82 .
11 Ni 16i 19 Ni 8h 4.09 .
11 Ni 16i 20 Ni 8h 3.63 .
11 Ni 16i 21 Ni 8h 2.63 .
11 Ni 16i 22 Ni 8h 3.61 .
11 Ni 16i 23 Ni 8h 6.60 .
11 Ni 16i 24 Ni 8h 2.63 .
11 Ni 16i 25 P 2a 2.24 .
11 Ni 16i 26 P 2a 4.39 .
11 Ni 16i 27 P 8h 4.59 .
11 Ni 16i 28 P 8h 2.46 .
11 Ni 16i 29 P 8h 2.42 .
11 Ni 16i 30 P 8h 4.48 .
11 Ni 16i 31 P 8h 4.25 .
11 Ni 16i 32 P 8h 2.21 .
11 Ni 16i 33 P 8h 4.50 .
11 Ni 16i 34 P 8h 4.31 .
12 Ni 16i 13 Ni 16i 3.63 .
12 Ni 16i 14 Ni 16i 3.63 .
12 Ni 16i 15 Ni 16i 6.10 .
12 Ni 16i 16 Ni 16i 2.70 .
12 Ni 16i 17 Ni 8h 4.09 .
12 Ni 16i 18 Ni 8h 4.05 .
12 Ni 16i 19 Ni 8h 4.82 .
12 Ni 16i 20 Ni 8h 2.59 .
12 Ni 16i 21 Ni 8h 3.61 .
12 Ni 16i 22 Ni 8h 2.63 .
12 Ni 16i 23 Ni 8h 2.63 .
12 Ni 16i 24 Ni 8h 6.60 .
12 Ni 16i 25 P 2a 4.48 .
12 Ni 16i 26 P 2a 4.59 .
12 Ni 16i 27 P 8h 2.42 .
12 Ni 16i 28 P 8h 4.39 .
12 Ni 16i 29 P 8h 2.46 .
12 Ni 16i 30 P 8h 2.24 .
12 Ni 16i 31 P 8h 2.21 .
12 Ni 16i 32 P 8h 4.31 .
12 Ni 16i 33 P 8h 4.25 .
12 Ni 16i 34 P 8h 4.50 .
13 Ni 16i 14 Ni 16i 3.72 .
13 Ni 16i 15 Ni 16i 4.85 .
13 Ni 16i 16 Ni 16i 2.54 .
13 Ni 16i 17 Ni 8h 2.57 .
13 Ni 16i 18 Ni 8h 4.12 .
13 Ni 16i 19 Ni 8h 4.13 .
13 Ni 16i 20 Ni 8h 4.85 .
13 Ni 16i 21 Ni 8h 4.15 .
13 Ni 16i 22 Ni 8h 2.51 .
13 Ni 16i 23 Ni 8h 4.48 .
13 Ni 16i 24 Ni 8h 4.15 .
13 Ni 16i 25 P 2a 4.48 .
13 Ni 16i 26 P 2a 4.31 .
13 Ni 16i 27 P 8h 4.50 .
13 Ni 16i 28 P 8h 2.21 .
13 Ni 16i 29 P 8h 4.25 .
13 Ni 16i 30 P 8h 2.24 .
13 Ni 16i 31 P 8h 2.42 .
13 Ni 16i 32 P 8h 2.46 .
13 Ni 16i 33 P 8h 4.59 .
13 Ni 16i 34 P 8h 4.39 .
14 Ni 16i 15 Ni 16i 4.85 .
14 Ni 16i 16 Ni 16i 4.13 .
14 Ni 16i 17 Ni 8h 4.12 .
14 Ni 16i 18 Ni 8h 2.57 .
14 Ni 16i 19 Ni 8h 2.54 .
14 Ni 16i 20 Ni 8h 4.85 .
14 Ni 16i 21 Ni 8h 4.15 .
14 Ni 16i 22 Ni 8h 4.48 .
14 Ni 16i 23 Ni 8h 2.51 .
14 Ni 16i 24 Ni 8h 4.15 .
14 Ni 16i 25 P 2a 4.48 .
14 Ni 16i 26 P 2a 4.25 .
14 Ni 16i 27 P 8h 2.21 .
14 Ni 16i 28 P 8h 4.50 .
14 Ni 16i 29 P 8h 4.31 .
14 Ni 16i 30 P 8h 2.24 .
14 Ni 16i 31 P 8h 4.39 .
14 Ni 16i 32 P 8h 4.59 .
14 Ni 16i 33 P 8h 2.46 .
14 Ni 16i 34 P 8h 2.42 .
15 Ni 16i 16 Ni 16i 4.12 .
15 Ni 16i 17 Ni 8h 2.54 .
15 Ni 16i 18 Ni 8h 4.13 .
15 Ni 16i 19 Ni 8h 2.57 .
15 Ni 16i 20 Ni 8h 3.72 .
15 Ni 16i 21 Ni 8h 4.48 .
15 Ni 16i 22 Ni 8h 4.15 .
15 Ni 16i 23 Ni 8h 4.15 .
15 Ni 16i 24 Ni 8h 2.51 .
15 Ni 16i 25 P 2a 2.24 .
15 Ni 16i 26 P 2a 2.21 .
15 Ni 16i 27 P 8h 4.31 .
15 Ni 16i 28 P 8h 4.25 .
15 Ni 16i 29 P 8h 4.50 .
15 Ni 16i 30 P 8h 4.48 .
15 Ni 16i 31 P 8h 4.59 .
15 Ni 16i 32 P 8h 2.42 .
15 Ni 16i 33 P 8h 4.39 .
15 Ni 16i 34 P 8h 2.46 .
16 Ni 16i 17 Ni 8h 3.09 .
16 Ni 16i 18 Ni 8h 3.09 .
16 Ni 16i 19 Ni 8h 2.53 .
16 Ni 16i 20 Ni 8h 2.57 .
16 Ni 16i 21 Ni 8h 2.57 .
16 Ni 16i 22 Ni 8h 2.54 .
16 Ni 16i 23 Ni 8h 4.13 .
16 Ni 16i 24 Ni 8h 4.12 .
16 Ni 16i 25 P 2a 4.70 .
16 Ni 16i 26 P 2a 5.57 .
16 Ni 16i 27 P 8h 5.11 .
16 Ni 16i 28 P 8h 4.70 .
16 Ni 16i 29 P 8h 3.38 .
16 Ni 16i 30 P 8h 3.20 .
16 Ni 16i 31 P 8h 2.58 .
16 Ni 16i 32 P 8h 2.24 .
16 Ni 16i 33 P 8h 2.23 .
16 Ni 16i 34 P 8h 4.00 .
17 Ni 8h 18 Ni 8h 2.53 .
17 Ni 8h 19 Ni 8h 3.09 .
17 Ni 8h 20 Ni 8h 4.13 .
17 Ni 8h 21 Ni 8h 4.13 .
17 Ni 8h 22 Ni 8h 2.57 .
17 Ni 8h 23 Ni 8h 4.12 .
17 Ni 8h 24 Ni 8h 2.54 .
17 Ni 8h 25 P 2a 3.20 .
17 Ni 8h 26 P 2a 4.70 .
17 Ni 8h 27 P 8h 5.57 .
17 Ni 8h 28 P 8h 3.38 .
17 Ni 8h 29 P 8h 5.11 .
17 Ni 8h 30 P 8h 4.70 .
17 Ni 8h 31 P 8h 2.23 .
17 Ni 8h 32 P 8h 2.58 .
17 Ni 8h 33 P 8h 4.00 .
17 Ni 8h 34 P 8h 2.24 .
18 Ni 8h 19 Ni 8h 3.09 .
18 Ni 8h 20 Ni 8h 2.54 .
18 Ni 8h 21 Ni 8h 2.54 .
18 Ni 8h 22 Ni 8h 4.12 .
18 Ni 8h 23 Ni 8h 2.57 .
18 Ni 8h 24 Ni 8h 4.13 .
18 Ni 8h 25 P 2a 3.20 .
18 Ni 8h 26 P 2a 5.11 .
18 Ni 8h 27 P 8h 3.38 .
18 Ni 8h 28 P 8h 5.57 .
18 Ni 8h 29 P 8h 4.70 .
18 Ni 8h 30 P 8h 4.70 .
18 Ni 8h 31 P 8h 2.24 .
18 Ni 8h 32 P 8h 4.00 .
18 Ni 8h 33 P 8h 2.58 .
18 Ni 8h 34 P 8h 2.23 .
19 Ni 8h 20 Ni 8h 4.12 .
19 Ni 8h 21 Ni 8h 4.12 .
19 Ni 8h 22 Ni 8h 4.13 .
19 Ni 8h 23 Ni 8h 2.54 .
19 Ni 8h 24 Ni 8h 2.57 .
19 Ni 8h 25 P 2a 4.70 .
19 Ni 8h 26 P 2a 3.38 .
19 Ni 8h 27 P 8h 4.70 .
19 Ni 8h 28 P 8h 5.11 .
19 Ni 8h 29 P 8h 5.57 .
19 Ni 8h 30 P 8h 3.20 .
19 Ni 8h 31 P 8h 4.00 .
19 Ni 8h 32 P 8h 2.23 .
19 Ni 8h 33 P 8h 2.24 .
19 Ni 8h 34 P 8h 2.58 .
20 Ni 8h 21 Ni 8h 2.51 .
20 Ni 8h 22 Ni 8h 4.15 .
20 Ni 8h 23 Ni 8h 4.15 .
20 Ni 8h 24 Ni 8h 4.48 .
20 Ni 8h 25 P 2a 2.24 .
20 Ni 8h 26 P 2a 4.50 .
20 Ni 8h 27 P 8h 4.25 .
20 Ni 8h 28 P 8h 4.31 .
20 Ni 8h 29 P 8h 2.21 .
20 Ni 8h 30 P 8h 4.48 .
20 Ni 8h 31 P 8h 2.46 .
20 Ni 8h 32 P 8h 4.39 .
20 Ni 8h 33 P 8h 2.42 .
20 Ni 8h 34 P 8h 4.59 .
21 Ni 8h 22 Ni 8h 4.85 .
21 Ni 8h 23 Ni 8h 4.85 .
21 Ni 8h 24 Ni 8h 3.72 .
21 Ni 8h 25 P 2a 2.24 .
21 Ni 8h 26 P 2a 4.50 .
21 Ni 8h 27 P 8h 4.25 .
21 Ni 8h 28 P 8h 4.31 .
21 Ni 8h 29 P 8h 2.21 .
21 Ni 8h 30 P 8h 4.48 .
21 Ni 8h 31 P 8h 2.46 .
21 Ni 8h 32 P 8h 4.39 .
21 Ni 8h 33 P 8h 2.42 .
21 Ni 8h 34 P 8h 4.59 .
22 Ni 8h 23 Ni 8h 3.72 .
22 Ni 8h 24 Ni 8h 4.85 .
22 Ni 8h 25 P 2a 4.48 .
22 Ni 8h 26 P 2a 4.31 .
22 Ni 8h 27 P 8h 4.50 .
22 Ni 8h 28 P 8h 2.21 .
22 Ni 8h 29 P 8h 4.25 .
22 Ni 8h 30 P 8h 2.24 .
22 Ni 8h 31 P 8h 2.42 .
22 Ni 8h 32 P 8h 2.46 .
22 Ni 8h 33 P 8h 4.59 .
22 Ni 8h 34 P 8h 4.39 .
23 Ni 8h 24 Ni 8h 4.85 .
23 Ni 8h 25 P 2a 4.48 .
23 Ni 8h 26 P 2a 4.25 .
23 Ni 8h 27 P 8h 2.21 .
23 Ni 8h 28 P 8h 4.50 .
23 Ni 8h 29 P 8h 4.31 .
23 Ni 8h 30 P 8h 2.24 .
23 Ni 8h 31 P 8h 4.39 .
23 Ni 8h 32 P 8h 4.59 .
23 Ni 8h 33 P 8h 2.46 .
23 Ni 8h 34 P 8h 2.42 .
24 Ni 8h 25 P 2a 2.24 .
24 Ni 8h 26 P 2a 2.21 .
24 Ni 8h 27 P 8h 4.31 .
24 Ni 8h 28 P 8h 4.25 .
24 Ni 8h 29 P 8h 4.50 .
24 Ni 8h 30 P 8h 4.48 .
24 Ni 8h 31 P 8h 4.59 .
24 Ni 8h 32 P 8h 2.42 .
24 Ni 8h 33 P 8h 4.39 .
24 Ni 8h 34 P 8h 2.46 .
25 P 2a 26 P 2a 3.72 .
25 P 2a 27 P 8h 3.94 .
25 P 2a 28 P 8h 3.94 .
25 P 2a 29 P 8h 3.72 .
25 P 2a 30 P 8h 6.60 .
25 P 2a 31 P 8h 3.94 .
25 P 2a 32 P 8h 3.72 .
25 P 2a 33 P 8h 3.72 .
25 P 2a 34 P 8h 3.94 .
26 P 2a 27 P 8h 3.62 .
26 P 2a 28 P 8h 3.62 .
26 P 2a 29 P 8h 3.68 .
26 P 2a 30 P 8h 3.94 .
26 P 2a 31 P 8h 6.60 .
26 P 2a 32 P 8h 3.87 .
26 P 2a 33 P 8h 3.87 .
26 P 2a 34 P 8h 3.90 .
27 P 8h 28 P 8h 3.68 .
27 P 8h 29 P 8h 3.62 .
27 P 8h 30 P 8h 3.72 .
27 P 8h 31 P 8h 3.87 .
27 P 8h 32 P 8h 6.60 .
27 P 8h 33 P 8h 3.90 .
27 P 8h 34 P 8h 3.87 .
28 P 8h 29 P 8h 3.62 .
28 P 8h 30 P 8h 3.72 .
28 P 8h 31 P 8h 3.87 .
28 P 8h 32 P 8h 3.90 .
28 P 8h 33 P 8h 6.60 .
28 P 8h 34 P 8h 3.87 .
29 P 8h 30 P 8h 3.94 .
29 P 8h 31 P 8h 3.90 .
29 P 8h 32 P 8h 3.87 .
29 P 8h 33 P 8h 3.87 .
29 P 8h 34 P 8h 6.60 .
30 P 8h 31 P 8h 3.72 .
30 P 8h 32 P 8h 3.94 .
30 P 8h 33 P 8h 3.94 .
30 P 8h 34 P 8h 3.72 .
31 P 8h 32 P 8h 3.62 .
31 P 8h 33 P 8h 3.62 .
31 P 8h 34 P 8h 3.68 .
32 P 8h 33 P 8h 3.68 .
32 P 8h 34 P 8h 3.62 .
33 P 8h 34 P 8h 3.62 .
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-2790
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