Material:

NiP

ID:

MMD-1511

Explore database:

Compounds with the same formula: NiP (4 entries 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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

NiP

The number of formula units per unit cell

20

The total number of atoms per unit cell

40

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

4.9342

b (Å)

17.0405

c (Å)

5.9278

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

498.416

Density (g/cm3)

5.975

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-428.1 meV/atom

Formation energy above hull

25.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NiP

4 entries 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 8d 0.530294 0.193980 0.336990 0.00 . .
2 Ni 8d 0.030294 0.306020 0.163010 0.00 . .
3 Ni 8d 0.469706 0.806020 0.836990 0.00 . .
4 Ni 8d 0.969706 0.693980 0.663010 0.00 . .
5 Ni 8d 0.469706 0.806020 0.663010 0.00 . .
6 Ni 8d 0.969706 0.693980 0.836990 0.00 . .
7 Ni 8d 0.530294 0.193980 0.163010 0.00 . .
8 Ni 8d 0.030294 0.306020 0.336990 0.00 . .
9 Ni 4c 0.998415 0.301459 0.750000 -0.00 . .
10 Ni 4c 0.498415 0.198541 0.750000 -0.00 . .
11 Ni 4c 0.001585 0.698541 0.250000 -0.00 . .
12 Ni 4c 0.501585 0.801459 0.250000 -0.00 . .
13 Ni 8d 0.982830 0.191967 0.959266 -0.00 . .
14 Ni 8d 0.482830 0.308033 0.540734 -0.00 . .
15 Ni 8d 0.017170 0.808033 0.459266 -0.00 . .
16 Ni 8d 0.517170 0.691967 0.040734 -0.00 . .
17 Ni 8d 0.017170 0.808033 0.040734 -0.00 . .
18 Ni 8d 0.517170 0.691967 0.459266 -0.00 . .
19 Ni 8d 0.982830 0.191967 0.540734 -0.00 . .
20 Ni 8d 0.482830 0.308033 0.959266 -0.00 . .
21 P 8d 0.828788 0.556570 0.954682 0.00 . .
22 P 8d 0.328788 0.943430 0.545318 0.00 . .
23 P 8d 0.171212 0.443430 0.454682 0.00 . .
24 P 8d 0.671212 0.056570 0.045318 0.00 . .
25 P 8d 0.171212 0.443430 0.045318 0.00 . .
26 P 8d 0.671212 0.056570 0.454682 0.00 . .
27 P 8d 0.828788 0.556570 0.545318 0.00 . .
28 P 8d 0.328788 0.943430 0.954682 0.00 . .
29 P 8d 0.802315 0.062849 0.846596 0.00 . .
30 P 8d 0.302315 0.437151 0.653404 0.00 . .
31 P 8d 0.197685 0.937151 0.346596 0.00 . .
32 P 8d 0.697685 0.562849 0.153404 0.00 . .
33 P 8d 0.197685 0.937151 0.153404 0.00 . .
34 P 8d 0.697685 0.562849 0.346596 0.00 . .
35 P 8d 0.802315 0.062849 0.653404 0.00 . .
36 P 8d 0.302315 0.437151 0.846596 0.00 . .
37 P 4c 0.839070 0.062845 0.250000 0.00 . .
38 P 4c 0.339070 0.437155 0.250000 0.00 . .
39 P 4c 0.160930 0.937155 0.750000 0.00 . .
40 P 4c 0.660930 0.562845 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 Ni 8d 2 Ni 8d 3.29 .
1 Ni 8d 3 Ni 8d 7.25 .
1 Ni 8d 4 Ni 8d 9.00 .
1 Ni 8d 5 Ni 8d 6.89 .
1 Ni 8d 6 Ni 8d 9.28 .
1 Ni 8d 7 Ni 8d 1.03 .
1 Ni 8d 8 Ni 8d 3.12 .
1 Ni 8d 9 Ni 4c 3.83 .
1 Ni 8d 10 Ni 4c 2.45 .
1 Ni 8d 11 Ni 4c 8.77 .
1 Ni 8d 12 Ni 4c 6.71 .
1 Ni 8d 13 Ni 8d 3.16 .
1 Ni 8d 14 Ni 8d 2.30 .
1 Ni 8d 15 Ni 8d 7.04 .
1 Ni 8d 16 Ni 8d 8.67 .
1 Ni 8d 17 Ni 8d 7.22 .
1 Ni 8d 18 Ni 8d 8.52 .
1 Ni 8d 19 Ni 8d 2.54 .
1 Ni 8d 20 Ni 8d 2.97 .
1 Ni 8d 21 P 8d 6.74 .
1 Ni 8d 22 P 8d 4.55 .
1 Ni 8d 23 P 8d 4.66 .
1 Ni 8d 24 P 8d 2.99 .
1 Ni 8d 25 P 8d 4.92 .
1 Ni 8d 26 P 8d 2.54 .
1 Ni 8d 27 P 8d 6.47 .
1 Ni 8d 28 P 8d 4.93 .
1 Ni 8d 29 P 8d 3.90 .
1 Ni 8d 30 P 8d 4.69 .
1 Ni 8d 31 P 8d 4.67 .
1 Ni 8d 32 P 8d 6.43 .
1 Ni 8d 33 P 8d 4.80 .
1 Ni 8d 34 P 8d 6.34 .
1 Ni 8d 35 P 8d 3.21 .
1 Ni 8d 36 P 8d 5.19 .
1 Ni 8d 37 P 4c 2.75 .
1 Ni 8d 38 P 4c 4.28 .
1 Ni 8d 39 P 4c 5.34 .
1 Ni 8d 40 P 4c 6.78 .
2 Ni 8d 3 Ni 8d 9.00 .
2 Ni 8d 4 Ni 8d 7.25 .
2 Ni 8d 5 Ni 8d 9.28 .
2 Ni 8d 6 Ni 8d 6.89 .
2 Ni 8d 7 Ni 8d 3.12 .
2 Ni 8d 8 Ni 8d 1.03 .
2 Ni 8d 9 Ni 4c 2.45 .
2 Ni 8d 10 Ni 4c 3.83 .
2 Ni 8d 11 Ni 4c 6.71 .
2 Ni 8d 12 Ni 4c 8.77 .
2 Ni 8d 13 Ni 8d 2.30 .
2 Ni 8d 14 Ni 8d 3.16 .
2 Ni 8d 15 Ni 8d 8.67 .
2 Ni 8d 16 Ni 8d 7.04 .
2 Ni 8d 17 Ni 8d 8.52 .
2 Ni 8d 18 Ni 8d 7.22 .
2 Ni 8d 19 Ni 8d 2.97 .
2 Ni 8d 20 Ni 8d 2.54 .
2 Ni 8d 21 P 8d 4.55 .
2 Ni 8d 22 P 8d 6.74 .
2 Ni 8d 23 P 8d 2.99 .
2 Ni 8d 24 P 8d 4.66 .
2 Ni 8d 25 P 8d 2.54 .
2 Ni 8d 26 P 8d 4.92 .
2 Ni 8d 27 P 8d 4.93 .
2 Ni 8d 28 P 8d 6.47 .
2 Ni 8d 29 P 8d 4.69 .
2 Ni 8d 30 P 8d 3.90 .
2 Ni 8d 31 P 8d 6.43 .
2 Ni 8d 32 P 8d 4.67 .
2 Ni 8d 33 P 8d 6.34 .
2 Ni 8d 34 P 8d 4.80 .
2 Ni 8d 35 P 8d 5.19 .
2 Ni 8d 36 P 8d 3.21 .
2 Ni 8d 37 P 4c 4.28 .
2 Ni 8d 38 P 4c 2.75 .
2 Ni 8d 39 P 4c 6.78 .
2 Ni 8d 40 P 4c 5.34 .
3 Ni 8d 4 Ni 8d 3.29 .
3 Ni 8d 5 Ni 8d 1.03 .
3 Ni 8d 6 Ni 8d 3.12 .
3 Ni 8d 7 Ni 8d 6.89 .
3 Ni 8d 8 Ni 8d 9.28 .
3 Ni 8d 9 Ni 4c 8.77 .
3 Ni 8d 10 Ni 4c 6.71 .
3 Ni 8d 11 Ni 4c 3.83 .
3 Ni 8d 12 Ni 4c 2.45 .
3 Ni 8d 13 Ni 8d 7.04 .
3 Ni 8d 14 Ni 8d 8.67 .
3 Ni 8d 15 Ni 8d 3.16 .
3 Ni 8d 16 Ni 8d 2.30 .
3 Ni 8d 17 Ni 8d 2.54 .
3 Ni 8d 18 Ni 8d 2.97 .
3 Ni 8d 19 Ni 8d 7.22 .
3 Ni 8d 20 Ni 8d 8.52 .
3 Ni 8d 21 P 8d 4.66 .
3 Ni 8d 22 P 8d 2.99 .
3 Ni 8d 23 P 8d 6.74 .
3 Ni 8d 24 P 8d 4.55 .
3 Ni 8d 25 P 8d 6.47 .
3 Ni 8d 26 P 8d 4.93 .
3 Ni 8d 27 P 8d 4.92 .
3 Ni 8d 28 P 8d 2.54 .
3 Ni 8d 29 P 8d 4.67 .
3 Ni 8d 30 P 8d 6.43 .
3 Ni 8d 31 P 8d 3.90 .
3 Ni 8d 32 P 8d 4.69 .
3 Ni 8d 33 P 8d 3.21 .
3 Ni 8d 34 P 8d 5.19 .
3 Ni 8d 35 P 8d 4.80 .
3 Ni 8d 36 P 8d 6.34 .
3 Ni 8d 37 P 4c 5.34 .
3 Ni 8d 38 P 4c 6.78 .
3 Ni 8d 39 P 4c 2.75 .
3 Ni 8d 40 P 4c 4.28 .
4 Ni 8d 5 Ni 8d 3.12 .
4 Ni 8d 6 Ni 8d 1.03 .
4 Ni 8d 7 Ni 8d 9.28 .
4 Ni 8d 8 Ni 8d 6.89 .
4 Ni 8d 9 Ni 4c 6.71 .
4 Ni 8d 10 Ni 4c 8.77 .
4 Ni 8d 11 Ni 4c 2.45 .
4 Ni 8d 12 Ni 4c 3.83 .
4 Ni 8d 13 Ni 8d 8.67 .
4 Ni 8d 14 Ni 8d 7.04 .
4 Ni 8d 15 Ni 8d 2.30 .
4 Ni 8d 16 Ni 8d 3.16 .
4 Ni 8d 17 Ni 8d 2.97 .
4 Ni 8d 18 Ni 8d 2.54 .
4 Ni 8d 19 Ni 8d 8.52 .
4 Ni 8d 20 Ni 8d 7.22 .
4 Ni 8d 21 P 8d 2.99 .
4 Ni 8d 22 P 8d 4.66 .
4 Ni 8d 23 P 8d 4.55 .
4 Ni 8d 24 P 8d 6.74 .
4 Ni 8d 25 P 8d 4.93 .
4 Ni 8d 26 P 8d 6.47 .
4 Ni 8d 27 P 8d 2.54 .
4 Ni 8d 28 P 8d 4.92 .
4 Ni 8d 29 P 8d 6.43 .
4 Ni 8d 30 P 8d 4.67 .
4 Ni 8d 31 P 8d 4.69 .
4 Ni 8d 32 P 8d 3.90 .
4 Ni 8d 33 P 8d 5.19 .
4 Ni 8d 34 P 8d 3.21 .
4 Ni 8d 35 P 8d 6.34 .
4 Ni 8d 36 P 8d 4.80 .
4 Ni 8d 37 P 4c 6.78 .
4 Ni 8d 38 P 4c 5.34 .
4 Ni 8d 39 P 4c 4.28 .
4 Ni 8d 40 P 4c 2.75 .
5 Ni 8d 6 Ni 8d 3.29 .
5 Ni 8d 7 Ni 8d 7.25 .
5 Ni 8d 8 Ni 8d 9.00 .
5 Ni 8d 9 Ni 4c 8.77 .
5 Ni 8d 10 Ni 4c 6.71 .
5 Ni 8d 11 Ni 4c 3.83 .
5 Ni 8d 12 Ni 4c 2.45 .
5 Ni 8d 13 Ni 8d 7.22 .
5 Ni 8d 14 Ni 8d 8.52 .
5 Ni 8d 15 Ni 8d 2.54 .
5 Ni 8d 16 Ni 8d 2.97 .
5 Ni 8d 17 Ni 8d 3.16 .
5 Ni 8d 18 Ni 8d 2.30 .
5 Ni 8d 19 Ni 8d 7.04 .
5 Ni 8d 20 Ni 8d 8.67 .
5 Ni 8d 21 P 8d 4.92 .
5 Ni 8d 22 P 8d 2.54 .
5 Ni 8d 23 P 8d 6.47 .
5 Ni 8d 24 P 8d 4.93 .
5 Ni 8d 25 P 8d 6.74 .
5 Ni 8d 26 P 8d 4.55 .
5 Ni 8d 27 P 8d 4.66 .
5 Ni 8d 28 P 8d 2.99 .
5 Ni 8d 29 P 8d 4.80 .
5 Ni 8d 30 P 8d 6.34 .
5 Ni 8d 31 P 8d 3.21 .
5 Ni 8d 32 P 8d 5.19 .
5 Ni 8d 33 P 8d 3.90 .
5 Ni 8d 34 P 8d 4.69 .
5 Ni 8d 35 P 8d 4.67 .
5 Ni 8d 36 P 8d 6.43 .
5 Ni 8d 37 P 4c 5.34 .
5 Ni 8d 38 P 4c 6.78 .
5 Ni 8d 39 P 4c 2.75 .
5 Ni 8d 40 P 4c 4.28 .
6 Ni 8d 7 Ni 8d 9.00 .
6 Ni 8d 8 Ni 8d 7.25 .
6 Ni 8d 9 Ni 4c 6.71 .
6 Ni 8d 10 Ni 4c 8.77 .
6 Ni 8d 11 Ni 4c 2.45 .
6 Ni 8d 12 Ni 4c 3.83 .
6 Ni 8d 13 Ni 8d 8.52 .
6 Ni 8d 14 Ni 8d 7.22 .
6 Ni 8d 15 Ni 8d 2.97 .
6 Ni 8d 16 Ni 8d 2.54 .
6 Ni 8d 17 Ni 8d 2.30 .
6 Ni 8d 18 Ni 8d 3.16 .
6 Ni 8d 19 Ni 8d 8.67 .
6 Ni 8d 20 Ni 8d 7.04 .
6 Ni 8d 21 P 8d 2.54 .
6 Ni 8d 22 P 8d 4.92 .
6 Ni 8d 23 P 8d 4.93 .
6 Ni 8d 24 P 8d 6.47 .
6 Ni 8d 25 P 8d 4.55 .
6 Ni 8d 26 P 8d 6.74 .
6 Ni 8d 27 P 8d 2.99 .
6 Ni 8d 28 P 8d 4.66 .
6 Ni 8d 29 P 8d 6.34 .
6 Ni 8d 30 P 8d 4.80 .
6 Ni 8d 31 P 8d 5.19 .
6 Ni 8d 32 P 8d 3.21 .
6 Ni 8d 33 P 8d 4.69 .
6 Ni 8d 34 P 8d 3.90 .
6 Ni 8d 35 P 8d 6.43 .
6 Ni 8d 36 P 8d 4.67 .
6 Ni 8d 37 P 4c 6.78 .
6 Ni 8d 38 P 4c 5.34 .
6 Ni 8d 39 P 4c 4.28 .
6 Ni 8d 40 P 4c 2.75 .
7 Ni 8d 8 Ni 8d 3.29 .
7 Ni 8d 9 Ni 4c 3.83 .
7 Ni 8d 10 Ni 4c 2.45 .
7 Ni 8d 11 Ni 4c 8.77 .
7 Ni 8d 12 Ni 4c 6.71 .
7 Ni 8d 13 Ni 8d 2.54 .
7 Ni 8d 14 Ni 8d 2.97 .
7 Ni 8d 15 Ni 8d 7.22 .
7 Ni 8d 16 Ni 8d 8.52 .
7 Ni 8d 17 Ni 8d 7.04 .
7 Ni 8d 18 Ni 8d 8.67 .
7 Ni 8d 19 Ni 8d 3.16 .
7 Ni 8d 20 Ni 8d 2.30 .
7 Ni 8d 21 P 8d 6.47 .
7 Ni 8d 22 P 8d 4.93 .
7 Ni 8d 23 P 8d 4.92 .
7 Ni 8d 24 P 8d 2.54 .
7 Ni 8d 25 P 8d 4.66 .
7 Ni 8d 26 P 8d 2.99 .
7 Ni 8d 27 P 8d 6.74 .
7 Ni 8d 28 P 8d 4.55 .
7 Ni 8d 29 P 8d 3.21 .
7 Ni 8d 30 P 8d 5.19 .
7 Ni 8d 31 P 8d 4.80 .
7 Ni 8d 32 P 8d 6.34 .
7 Ni 8d 33 P 8d 4.67 .
7 Ni 8d 34 P 8d 6.43 .
7 Ni 8d 35 P 8d 3.90 .
7 Ni 8d 36 P 8d 4.69 .
7 Ni 8d 37 P 4c 2.75 .
7 Ni 8d 38 P 4c 4.28 .
7 Ni 8d 39 P 4c 5.34 .
7 Ni 8d 40 P 4c 6.78 .
8 Ni 8d 9 Ni 4c 2.45 .
8 Ni 8d 10 Ni 4c 3.83 .
8 Ni 8d 11 Ni 4c 6.71 .
8 Ni 8d 12 Ni 4c 8.77 .
8 Ni 8d 13 Ni 8d 2.97 .
8 Ni 8d 14 Ni 8d 2.54 .
8 Ni 8d 15 Ni 8d 8.52 .
8 Ni 8d 16 Ni 8d 7.22 .
8 Ni 8d 17 Ni 8d 8.67 .
8 Ni 8d 18 Ni 8d 7.04 .
8 Ni 8d 19 Ni 8d 2.30 .
8 Ni 8d 20 Ni 8d 3.16 .
8 Ni 8d 21 P 8d 4.93 .
8 Ni 8d 22 P 8d 6.47 .
8 Ni 8d 23 P 8d 2.54 .
8 Ni 8d 24 P 8d 4.92 .
8 Ni 8d 25 P 8d 2.99 .
8 Ni 8d 26 P 8d 4.66 .
8 Ni 8d 27 P 8d 4.55 .
8 Ni 8d 28 P 8d 6.74 .
8 Ni 8d 29 P 8d 5.19 .
8 Ni 8d 30 P 8d 3.21 .
8 Ni 8d 31 P 8d 6.34 .
8 Ni 8d 32 P 8d 4.80 .
8 Ni 8d 33 P 8d 6.43 .
8 Ni 8d 34 P 8d 4.67 .
8 Ni 8d 35 P 8d 4.69 .
8 Ni 8d 36 P 8d 3.90 .
8 Ni 8d 37 P 4c 4.28 .
8 Ni 8d 38 P 4c 2.75 .
8 Ni 8d 39 P 4c 6.78 .
8 Ni 8d 40 P 4c 5.34 .
9 Ni 4c 10 Ni 4c 3.03 .
9 Ni 4c 11 Ni 4c 7.39 .
9 Ni 4c 12 Ni 4c 9.35 .
9 Ni 4c 13 Ni 8d 2.24 .
9 Ni 4c 14 Ni 8d 2.70 .
9 Ni 4c 15 Ni 8d 8.58 .
9 Ni 4c 16 Ni 8d 7.27 .
9 Ni 4c 17 Ni 8d 8.58 .
9 Ni 4c 18 Ni 8d 7.27 .
9 Ni 4c 19 Ni 8d 2.24 .
9 Ni 4c 20 Ni 8d 2.70 .
9 Ni 4c 21 P 8d 4.59 .
9 Ni 4c 22 P 8d 6.43 .
9 Ni 4c 23 P 8d 3.11 .
9 Ni 4c 24 P 8d 4.80 .
9 Ni 4c 25 P 8d 3.11 .
9 Ni 4c 26 P 8d 4.80 .
9 Ni 4c 27 P 8d 4.59 .
9 Ni 4c 28 P 8d 6.43 .
9 Ni 4c 29 P 8d 4.22 .
9 Ni 4c 30 P 8d 2.81 .
9 Ni 4c 31 P 8d 6.72 .
9 Ni 4c 32 P 8d 5.27 .
9 Ni 4c 33 P 8d 6.72 .
9 Ni 4c 34 P 8d 5.27 .
9 Ni 4c 35 P 8d 4.22 .
9 Ni 4c 36 P 8d 2.81 .
9 Ni 4c 37 P 4c 5.09 .
9 Ni 4c 38 P 4c 4.12 .
9 Ni 4c 39 P 4c 6.26 .
9 Ni 4c 40 P 4c 4.76 .
10 Ni 4c 11 Ni 4c 9.35 .
10 Ni 4c 12 Ni 4c 7.39 .
10 Ni 4c 13 Ni 8d 2.70 .
10 Ni 4c 14 Ni 8d 2.24 .
10 Ni 4c 15 Ni 8d 7.27 .
10 Ni 4c 16 Ni 8d 8.58 .
10 Ni 4c 17 Ni 8d 7.27 .
10 Ni 4c 18 Ni 8d 8.58 .
10 Ni 4c 19 Ni 8d 2.70 .
10 Ni 4c 20 Ni 8d 2.24 .
10 Ni 4c 21 P 8d 6.43 .
10 Ni 4c 22 P 8d 4.59 .
10 Ni 4c 23 P 8d 4.80 .
10 Ni 4c 24 P 8d 3.11 .
10 Ni 4c 25 P 8d 4.80 .
10 Ni 4c 26 P 8d 3.11 .
10 Ni 4c 27 P 8d 6.43 .
10 Ni 4c 28 P 8d 4.59 .
10 Ni 4c 29 P 8d 2.81 .
10 Ni 4c 30 P 8d 4.22 .
10 Ni 4c 31 P 8d 5.27 .
10 Ni 4c 32 P 8d 6.72 .
10 Ni 4c 33 P 8d 5.27 .
10 Ni 4c 34 P 8d 6.72 .
10 Ni 4c 35 P 8d 2.81 .
10 Ni 4c 36 P 8d 4.22 .
10 Ni 4c 37 P 4c 4.12 .
10 Ni 4c 38 P 4c 5.09 .
10 Ni 4c 39 P 4c 4.76 .
10 Ni 4c 40 P 4c 6.26 .
11 Ni 4c 12 Ni 4c 3.03 .
11 Ni 4c 13 Ni 8d 8.58 .
11 Ni 4c 14 Ni 8d 7.27 .
11 Ni 4c 15 Ni 8d 2.24 .
11 Ni 4c 16 Ni 8d 2.70 .
11 Ni 4c 17 Ni 8d 2.24 .
11 Ni 4c 18 Ni 8d 2.70 .
11 Ni 4c 19 Ni 8d 8.58 .
11 Ni 4c 20 Ni 8d 7.27 .
11 Ni 4c 21 P 8d 3.11 .
11 Ni 4c 22 P 8d 4.80 .
11 Ni 4c 23 P 8d 4.59 .
11 Ni 4c 24 P 8d 6.43 .
11 Ni 4c 25 P 8d 4.59 .
11 Ni 4c 26 P 8d 6.43 .
11 Ni 4c 27 P 8d 3.11 .
11 Ni 4c 28 P 8d 4.80 .
11 Ni 4c 29 P 8d 6.72 .
11 Ni 4c 30 P 8d 5.27 .
11 Ni 4c 31 P 8d 4.22 .
11 Ni 4c 32 P 8d 2.81 .
11 Ni 4c 33 P 8d 4.22 .
11 Ni 4c 34 P 8d 2.81 .
11 Ni 4c 35 P 8d 6.72 .
11 Ni 4c 36 P 8d 5.27 .
11 Ni 4c 37 P 4c 6.26 .
11 Ni 4c 38 P 4c 4.76 .
11 Ni 4c 39 P 4c 5.09 .
11 Ni 4c 40 P 4c 4.12 .
12 Ni 4c 13 Ni 8d 7.27 .
12 Ni 4c 14 Ni 8d 8.58 .
12 Ni 4c 15 Ni 8d 2.70 .
12 Ni 4c 16 Ni 8d 2.24 .
12 Ni 4c 17 Ni 8d 2.70 .
12 Ni 4c 18 Ni 8d 2.24 .
12 Ni 4c 19 Ni 8d 7.27 .
12 Ni 4c 20 Ni 8d 8.58 .
12 Ni 4c 21 P 8d 4.80 .
12 Ni 4c 22 P 8d 3.11 .
12 Ni 4c 23 P 8d 6.43 .
12 Ni 4c 24 P 8d 4.59 .
12 Ni 4c 25 P 8d 6.43 .
12 Ni 4c 26 P 8d 4.59 .
12 Ni 4c 27 P 8d 4.80 .
12 Ni 4c 28 P 8d 3.11 .
12 Ni 4c 29 P 8d 5.27 .
12 Ni 4c 30 P 8d 6.72 .
12 Ni 4c 31 P 8d 2.81 .
12 Ni 4c 32 P 8d 4.22 .
12 Ni 4c 33 P 8d 2.81 .
12 Ni 4c 34 P 8d 4.22 .
12 Ni 4c 35 P 8d 5.27 .
12 Ni 4c 36 P 8d 6.72 .
12 Ni 4c 37 P 4c 4.76 .
12 Ni 4c 38 P 4c 6.26 .
12 Ni 4c 39 P 4c 4.12 .
12 Ni 4c 40 P 4c 5.09 .
13 Ni 8d 14 Ni 8d 4.02 .
13 Ni 8d 15 Ni 8d 7.18 .
13 Ni 8d 16 Ni 8d 8.84 .
13 Ni 8d 17 Ni 8d 6.56 .
13 Ni 8d 18 Ni 8d 9.31 .
13 Ni 8d 19 Ni 8d 2.48 .
13 Ni 8d 20 Ni 8d 3.16 .
13 Ni 8d 21 P 8d 6.26 .
13 Ni 8d 22 P 8d 5.18 .
13 Ni 8d 23 P 8d 5.28 .
13 Ni 8d 24 P 8d 2.82 .
13 Ni 8d 25 P 8d 4.41 .
13 Ni 8d 26 P 8d 4.04 .
13 Ni 8d 27 P 8d 6.72 .
13 Ni 8d 28 P 8d 4.57 .
13 Ni 8d 29 P 8d 2.47 .
13 Ni 8d 30 P 8d 4.82 .
13 Ni 8d 31 P 8d 5.02 .
13 Ni 8d 32 P 8d 6.58 .
13 Ni 8d 33 P 8d 4.62 .
13 Ni 8d 34 P 8d 6.87 .
13 Ni 8d 35 P 8d 2.99 .
13 Ni 8d 36 P 8d 4.52 .
13 Ni 8d 37 P 4c 2.88 .
13 Ni 8d 38 P 4c 4.85 .
13 Ni 8d 39 P 4c 4.60 .
13 Ni 8d 40 P 4c 6.63 .
14 Ni 8d 15 Ni 8d 8.84 .
14 Ni 8d 16 Ni 8d 7.18 .
14 Ni 8d 17 Ni 8d 9.31 .
14 Ni 8d 18 Ni 8d 6.56 .
14 Ni 8d 19 Ni 8d 3.16 .
14 Ni 8d 20 Ni 8d 2.48 .
14 Ni 8d 21 P 8d 5.18 .
14 Ni 8d 22 P 8d 6.26 .
14 Ni 8d 23 P 8d 2.82 .
14 Ni 8d 24 P 8d 5.28 .
14 Ni 8d 25 P 8d 4.04 .
14 Ni 8d 26 P 8d 4.41 .
14 Ni 8d 27 P 8d 4.57 .
14 Ni 8d 28 P 8d 6.72 .
14 Ni 8d 29 P 8d 4.82 .
14 Ni 8d 30 P 8d 2.47 .
14 Ni 8d 31 P 8d 6.58 .
14 Ni 8d 32 P 8d 5.02 .
14 Ni 8d 33 P 8d 6.87 .
14 Ni 8d 34 P 8d 4.62 .
14 Ni 8d 35 P 8d 4.52 .
14 Ni 8d 36 P 8d 2.99 .
14 Ni 8d 37 P 4c 4.85 .
14 Ni 8d 38 P 4c 2.88 .
14 Ni 8d 39 P 4c 6.63 .
14 Ni 8d 40 P 4c 4.60 .
15 Ni 8d 16 Ni 8d 4.02 .
15 Ni 8d 17 Ni 8d 2.48 .
15 Ni 8d 18 Ni 8d 3.16 .
15 Ni 8d 19 Ni 8d 6.56 .
15 Ni 8d 20 Ni 8d 9.31 .
15 Ni 8d 21 P 8d 5.28 .
15 Ni 8d 22 P 8d 2.82 .
15 Ni 8d 23 P 8d 6.26 .
15 Ni 8d 24 P 8d 5.18 .
15 Ni 8d 25 P 8d 6.72 .
15 Ni 8d 26 P 8d 4.57 .
15 Ni 8d 27 P 8d 4.41 .
15 Ni 8d 28 P 8d 4.04 .
15 Ni 8d 29 P 8d 5.02 .
15 Ni 8d 30 P 8d 6.58 .
15 Ni 8d 31 P 8d 2.47 .
15 Ni 8d 32 P 8d 4.82 .
15 Ni 8d 33 P 8d 2.99 .
15 Ni 8d 34 P 8d 4.52 .
15 Ni 8d 35 P 8d 4.62 .
15 Ni 8d 36 P 8d 6.87 .
15 Ni 8d 37 P 4c 4.60 .
15 Ni 8d 38 P 4c 6.63 .
15 Ni 8d 39 P 4c 2.88 .
15 Ni 8d 40 P 4c 4.85 .
16 Ni 8d 17 Ni 8d 3.16 .
16 Ni 8d 18 Ni 8d 2.48 .
16 Ni 8d 19 Ni 8d 9.31 .
16 Ni 8d 20 Ni 8d 6.56 .
16 Ni 8d 21 P 8d 2.82 .
16 Ni 8d 22 P 8d 5.28 .
16 Ni 8d 23 P 8d 5.18 .
16 Ni 8d 24 P 8d 6.26 .
16 Ni 8d 25 P 8d 4.57 .
16 Ni 8d 26 P 8d 6.72 .
16 Ni 8d 27 P 8d 4.04 .
16 Ni 8d 28 P 8d 4.41 .
16 Ni 8d 29 P 8d 6.58 .
16 Ni 8d 30 P 8d 5.02 .
16 Ni 8d 31 P 8d 4.82 .
16 Ni 8d 32 P 8d 2.47 .
16 Ni 8d 33 P 8d 4.52 .
16 Ni 8d 34 P 8d 2.99 .
16 Ni 8d 35 P 8d 6.87 .
16 Ni 8d 36 P 8d 4.62 .
16 Ni 8d 37 P 4c 6.63 .
16 Ni 8d 38 P 4c 4.60 .
16 Ni 8d 39 P 4c 4.85 .
16 Ni 8d 40 P 4c 2.88 .
17 Ni 8d 18 Ni 8d 4.02 .
17 Ni 8d 19 Ni 8d 7.18 .
17 Ni 8d 20 Ni 8d 8.84 .
17 Ni 8d 21 P 8d 4.41 .
17 Ni 8d 22 P 8d 4.04 .
17 Ni 8d 23 P 8d 6.72 .
17 Ni 8d 24 P 8d 4.57 .
17 Ni 8d 25 P 8d 6.26 .
17 Ni 8d 26 P 8d 5.18 .
17 Ni 8d 27 P 8d 5.28 .
17 Ni 8d 28 P 8d 2.82 .
17 Ni 8d 29 P 8d 4.62 .
17 Ni 8d 30 P 8d 6.87 .
17 Ni 8d 31 P 8d 2.99 .
17 Ni 8d 32 P 8d 4.52 .
17 Ni 8d 33 P 8d 2.47 .
17 Ni 8d 34 P 8d 4.82 .
17 Ni 8d 35 P 8d 5.02 .
17 Ni 8d 36 P 8d 6.58 .
17 Ni 8d 37 P 4c 4.60 .
17 Ni 8d 38 P 4c 6.63 .
17 Ni 8d 39 P 4c 2.88 .
17 Ni 8d 40 P 4c 4.85 .
18 Ni 8d 19 Ni 8d 8.84 .
18 Ni 8d 20 Ni 8d 7.18 .
18 Ni 8d 21 P 8d 4.04 .
18 Ni 8d 22 P 8d 4.41 .
18 Ni 8d 23 P 8d 4.57 .
18 Ni 8d 24 P 8d 6.72 .
18 Ni 8d 25 P 8d 5.18 .
18 Ni 8d 26 P 8d 6.26 .
18 Ni 8d 27 P 8d 2.82 .
18 Ni 8d 28 P 8d 5.28 .
18 Ni 8d 29 P 8d 6.87 .
18 Ni 8d 30 P 8d 4.62 .
18 Ni 8d 31 P 8d 4.52 .
18 Ni 8d 32 P 8d 2.99 .
18 Ni 8d 33 P 8d 4.82 .
18 Ni 8d 34 P 8d 2.47 .
18 Ni 8d 35 P 8d 6.58 .
18 Ni 8d 36 P 8d 5.02 .
18 Ni 8d 37 P 4c 6.63 .
18 Ni 8d 38 P 4c 4.60 .
18 Ni 8d 39 P 4c 4.85 .
18 Ni 8d 40 P 4c 2.88 .
19 Ni 8d 20 Ni 8d 4.02 .
19 Ni 8d 21 P 8d 6.72 .
19 Ni 8d 22 P 8d 4.57 .
19 Ni 8d 23 P 8d 4.41 .
19 Ni 8d 24 P 8d 4.04 .
19 Ni 8d 25 P 8d 5.28 .
19 Ni 8d 26 P 8d 2.82 .
19 Ni 8d 27 P 8d 6.26 .
19 Ni 8d 28 P 8d 5.18 .
19 Ni 8d 29 P 8d 2.99 .
19 Ni 8d 30 P 8d 4.52 .
19 Ni 8d 31 P 8d 4.62 .
19 Ni 8d 32 P 8d 6.87 .
19 Ni 8d 33 P 8d 5.02 .
19 Ni 8d 34 P 8d 6.58 .
19 Ni 8d 35 P 8d 2.47 .
19 Ni 8d 36 P 8d 4.82 .
19 Ni 8d 37 P 4c 2.88 .
19 Ni 8d 38 P 4c 4.85 .
19 Ni 8d 39 P 4c 4.60 .
19 Ni 8d 40 P 4c 6.63 .
20 Ni 8d 21 P 8d 4.57 .
20 Ni 8d 22 P 8d 6.72 .
20 Ni 8d 23 P 8d 4.04 .
20 Ni 8d 24 P 8d 4.41 .
20 Ni 8d 25 P 8d 2.82 .
20 Ni 8d 26 P 8d 5.28 .
20 Ni 8d 27 P 8d 5.18 .
20 Ni 8d 28 P 8d 6.26 .
20 Ni 8d 29 P 8d 4.52 .
20 Ni 8d 30 P 8d 2.99 .
20 Ni 8d 31 P 8d 6.87 .
20 Ni 8d 32 P 8d 4.62 .
20 Ni 8d 33 P 8d 6.58 .
20 Ni 8d 34 P 8d 5.02 .
20 Ni 8d 35 P 8d 4.82 .
20 Ni 8d 36 P 8d 2.47 .
20 Ni 8d 37 P 4c 4.85 .
20 Ni 8d 38 P 4c 2.88 .
20 Ni 8d 39 P 4c 6.63 .
20 Ni 8d 40 P 4c 4.60 .
21 P 8d 22 P 8d 7.45 .
21 P 8d 23 P 8d 3.92 .
21 P 8d 24 P 8d 8.57 .
21 P 8d 25 P 8d 2.62 .
21 P 8d 26 P 8d 9.05 .
21 P 8d 27 P 8d 2.43 .
21 P 8d 28 P 8d 7.04 .
21 P 8d 29 P 8d 8.44 .
21 P 8d 30 P 8d 3.58 .
21 P 8d 31 P 8d 7.13 .
21 P 8d 32 P 8d 1.35 .
21 P 8d 33 P 8d 6.84 .
21 P 8d 34 P 8d 2.41 .
21 P 8d 35 P 8d 8.60 .
21 P 8d 36 P 8d 3.16 .
21 P 8d 37 P 4c 8.59 .
21 P 8d 38 P 4c 3.61 .
21 P 8d 39 P 4c 6.80 .
21 P 8d 40 P 4c 1.47 .
22 P 8d 23 P 8d 8.57 .
22 P 8d 24 P 8d 3.92 .
22 P 8d 25 P 8d 9.05 .
22 P 8d 26 P 8d 2.62 .
22 P 8d 27 P 8d 7.04 .
22 P 8d 28 P 8d 2.43 .
22 P 8d 29 P 8d 3.58 .
22 P 8d 30 P 8d 8.44 .
22 P 8d 31 P 8d 1.35 .
22 P 8d 32 P 8d 7.13 .
22 P 8d 33 P 8d 2.41 .
22 P 8d 34 P 8d 6.84 .
22 P 8d 35 P 8d 3.16 .
22 P 8d 36 P 8d 8.60 .
22 P 8d 37 P 4c 3.61 .
22 P 8d 38 P 4c 8.59 .
22 P 8d 39 P 4c 1.47 .
22 P 8d 40 P 4c 6.80 .
23 P 8d 24 P 8d 7.45 .
23 P 8d 25 P 8d 2.43 .
23 P 8d 26 P 8d 7.04 .
23 P 8d 27 P 8d 2.62 .
23 P 8d 28 P 8d 9.05 .
23 P 8d 29 P 8d 7.13 .
23 P 8d 30 P 8d 1.35 .
23 P 8d 31 P 8d 8.44 .
23 P 8d 32 P 8d 3.58 .
23 P 8d 33 P 8d 8.60 .
23 P 8d 34 P 8d 3.16 .
23 P 8d 35 P 8d 6.84 .
23 P 8d 36 P 8d 2.41 .
23 P 8d 37 P 4c 6.80 .
23 P 8d 38 P 4c 1.47 .
23 P 8d 39 P 4c 8.59 .
23 P 8d 40 P 4c 3.61 .
24 P 8d 25 P 8d 7.04 .
24 P 8d 26 P 8d 2.43 .
24 P 8d 27 P 8d 9.05 .
24 P 8d 28 P 8d 2.62 .
24 P 8d 29 P 8d 1.35 .
24 P 8d 30 P 8d 7.13 .
24 P 8d 31 P 8d 3.58 .
24 P 8d 32 P 8d 8.44 .
24 P 8d 33 P 8d 3.16 .
24 P 8d 34 P 8d 8.60 .
24 P 8d 35 P 8d 2.41 .
24 P 8d 36 P 8d 6.84 .
24 P 8d 37 P 4c 1.47 .
24 P 8d 38 P 4c 6.80 .
24 P 8d 39 P 4c 3.61 .
24 P 8d 40 P 4c 8.59 .
25 P 8d 26 P 8d 7.45 .
25 P 8d 27 P 8d 3.92 .
25 P 8d 28 P 8d 8.57 .
25 P 8d 29 P 8d 6.84 .
25 P 8d 30 P 8d 2.41 .
25 P 8d 31 P 8d 8.60 .
25 P 8d 32 P 8d 3.16 .
25 P 8d 33 P 8d 8.44 .
25 P 8d 34 P 8d 3.58 .
25 P 8d 35 P 8d 7.13 .
25 P 8d 36 P 8d 1.35 .
25 P 8d 37 P 4c 6.80 .
25 P 8d 38 P 4c 1.47 .
25 P 8d 39 P 4c 8.59 .
25 P 8d 40 P 4c 3.61 .
26 P 8d 27 P 8d 8.57 .
26 P 8d 28 P 8d 3.92 .
26 P 8d 29 P 8d 2.41 .
26 P 8d 30 P 8d 6.84 .
26 P 8d 31 P 8d 3.16 .
26 P 8d 32 P 8d 8.60 .
26 P 8d 33 P 8d 3.58 .
26 P 8d 34 P 8d 8.44 .
26 P 8d 35 P 8d 1.35 .
26 P 8d 36 P 8d 7.13 .
26 P 8d 37 P 4c 1.47 .
26 P 8d 38 P 4c 6.80 .
26 P 8d 39 P 4c 3.61 .
26 P 8d 40 P 4c 8.59 .
27 P 8d 28 P 8d 7.45 .
27 P 8d 29 P 8d 8.60 .
27 P 8d 30 P 8d 3.16 .
27 P 8d 31 P 8d 6.84 .
27 P 8d 32 P 8d 2.41 .
27 P 8d 33 P 8d 7.13 .
27 P 8d 34 P 8d 1.35 .
27 P 8d 35 P 8d 8.44 .
27 P 8d 36 P 8d 3.58 .
27 P 8d 37 P 4c 8.59 .
27 P 8d 38 P 4c 3.61 .
27 P 8d 39 P 4c 6.80 .
27 P 8d 40 P 4c 1.47 .
28 P 8d 29 P 8d 3.16 .
28 P 8d 30 P 8d 8.60 .
28 P 8d 31 P 8d 2.41 .
28 P 8d 32 P 8d 6.84 .
28 P 8d 33 P 8d 1.35 .
28 P 8d 34 P 8d 7.13 .
28 P 8d 35 P 8d 3.58 .
28 P 8d 36 P 8d 8.44 .
28 P 8d 37 P 4c 3.61 .
28 P 8d 38 P 4c 8.59 .
28 P 8d 39 P 4c 1.47 .
28 P 8d 40 P 4c 6.80 .
29 P 8d 30 P 8d 6.93 .
29 P 8d 31 P 8d 4.14 .
29 P 8d 32 P 8d 8.73 .
29 P 8d 33 P 8d 3.42 .
29 P 8d 34 P 8d 9.04 .
29 P 8d 35 P 8d 1.15 .
29 P 8d 36 P 8d 6.84 .
29 P 8d 37 P 4c 2.40 .
29 P 8d 38 P 4c 7.19 .
29 P 8d 39 P 4c 2.84 .
29 P 8d 40 P 4c 8.57 .
30 P 8d 31 P 8d 8.73 .
30 P 8d 32 P 8d 4.14 .
30 P 8d 33 P 8d 9.04 .
30 P 8d 34 P 8d 3.42 .
30 P 8d 35 P 8d 6.84 .
30 P 8d 36 P 8d 1.15 .
30 P 8d 37 P 4c 7.19 .
30 P 8d 38 P 4c 2.40 .
30 P 8d 39 P 4c 8.57 .
30 P 8d 40 P 4c 2.84 .
31 P 8d 32 P 8d 6.93 .
31 P 8d 33 P 8d 1.15 .
31 P 8d 34 P 8d 6.84 .
31 P 8d 35 P 8d 3.42 .
31 P 8d 36 P 8d 9.04 .
31 P 8d 37 P 4c 2.84 .
31 P 8d 38 P 4c 8.57 .
31 P 8d 39 P 4c 2.40 .
31 P 8d 40 P 4c 7.19 .
32 P 8d 33 P 8d 6.84 .
32 P 8d 34 P 8d 1.15 .
32 P 8d 35 P 8d 9.04 .
32 P 8d 36 P 8d 3.42 .
32 P 8d 37 P 4c 8.57 .
32 P 8d 38 P 4c 2.84 .
32 P 8d 39 P 4c 7.19 .
32 P 8d 40 P 4c 2.40 .
33 P 8d 34 P 8d 6.93 .
33 P 8d 35 P 8d 4.14 .
33 P 8d 36 P 8d 8.73 .
33 P 8d 37 P 4c 2.84 .
33 P 8d 38 P 4c 8.57 .
33 P 8d 39 P 4c 2.40 .
33 P 8d 40 P 4c 7.19 .
34 P 8d 35 P 8d 8.73 .
34 P 8d 36 P 8d 4.14 .
34 P 8d 37 P 4c 8.57 .
34 P 8d 38 P 4c 2.84 .
34 P 8d 39 P 4c 7.19 .
34 P 8d 40 P 4c 2.40 .
35 P 8d 36 P 8d 6.93 .
35 P 8d 37 P 4c 2.40 .
35 P 8d 38 P 4c 7.19 .
35 P 8d 39 P 4c 2.84 .
35 P 8d 40 P 4c 8.57 .
36 P 8d 37 P 4c 7.19 .
36 P 8d 38 P 4c 2.40 .
36 P 8d 39 P 4c 8.57 .
36 P 8d 40 P 4c 2.84 .
37 P 4c 38 P 4c 6.84 .
37 P 4c 39 P 4c 3.99 .
37 P 4c 40 P 4c 9.06 .
38 P 4c 39 P 4c 9.06 .
38 P 4c 40 P 4c 3.99 .
39 P 4c 40 P 4c 6.84 .
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-1199085
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