Material:

Fe3Ni3P2

ID:

MMD-2603

Explore database:

Compounds with the same formula: Fe3Ni3P2 (1 entry found)
Compounds with the same elements: Fe-Ni-P (9 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

monoclinic

Space group number

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

Structure data:

Normalized formula

Fe3Ni3P2

The number of formula units per unit cell

4

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

12.6724

b (Å)

4.3978

c (Å)

8.9628

α (deg.)

90.000

β (deg.)

134.878

γ (deg.)

90.000

Volume (Å3)

353.953

Density (g/cm3)

7.611

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-385.6 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Fe3Ni3P2

1 entry found

Compounds with the same elements: Fe-Ni-P

9 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-P system

11 entries found

Binary compounds in Ni-P system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

25.58 μB/cell

Averaged magnetic moment

0.80 μB/atom

Magnetic polarization, Js = μ0Ms

0.84 T (= 668.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.35 MJ/m3 (= -0.78 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.18 MJ/m3 (= -0.40 meV/cell)

Magnetic anisotropy constant, Kb-a

0.17 MJ/m3 (= 0.38 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.79

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4c 0.893931 0.769019 0.971793 2.27 . .
2 Fe 4c 0.106069 0.769019 0.028207 2.27 . .
3 Fe 4c 0.424415 0.729088 0.816603 2.27 . .
4 Fe 4c 0.575585 0.729088 0.183397 2.27 . .
5 Fe 4c 0.466971 0.522717 0.329897 1.43 . .
6 Fe 4c 0.533029 0.522717 0.670103 1.43 . .
7 Fe 4c 0.393931 0.269019 0.971793 2.27 . .
8 Fe 4c 0.606069 0.269019 0.028207 2.27 . .
9 Fe 4c 0.924415 0.229088 0.816603 2.27 . .
10 Fe 4c 0.075585 0.229088 0.183397 2.27 . .
11 Fe 4c 0.966971 0.022717 0.329897 1.43 . .
12 Fe 4c 0.033029 0.022717 0.670103 1.43 . .
13 Ni 4c 0.779850 0.252127 0.949486 0.28 . .
14 Ni 4c 0.220150 0.252127 0.050514 0.28 . .
15 Ni 4c 0.329863 0.247971 0.610149 0.18 . .
16 Ni 4c 0.670137 0.247971 0.389851 0.18 . .
17 Ni 4c 0.636703 0.979283 0.605820 0.07 . .
18 Ni 4c 0.363297 0.979283 0.394180 0.07 . .
19 Ni 4c 0.279850 0.752127 0.949486 0.28 . .
20 Ni 4c 0.720150 0.752127 0.050514 0.28 . .
21 Ni 4c 0.829863 0.747971 0.610149 0.18 . .
22 Ni 4c 0.170137 0.747971 0.389851 0.18 . .
23 Ni 4c 0.136703 0.479283 0.605820 0.07 . .
24 Ni 4c 0.863297 0.479283 0.394180 0.07 . .
25 P 4c 0.453220 0.016440 0.242994 -0.04 . .
26 P 4c 0.546780 0.016440 0.757006 -0.04 . .
27 P 4c 0.708712 0.483354 0.660447 -0.04 . .
28 P 4c 0.291288 0.483354 0.339553 -0.04 . .
29 P 4c 0.953220 0.516440 0.242994 -0.04 . .
30 P 4c 0.046780 0.516440 0.757006 -0.04 . .
31 P 4c 0.208712 0.983354 0.660447 -0.04 . .
32 P 4c 0.791288 0.983354 0.339553 -0.04 . .
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 Fe 4c 2 Fe 4c 2.36 .
1 Fe 4c 3 Fe 4c 5.07 .
1 Fe 4c 4 Fe 4c 5.10 .
1 Fe 4c 5 Fe 4c 4.43 .
1 Fe 4c 6 Fe 4c 3.46 .
1 Fe 4c 7 Fe 4c 6.71 .
1 Fe 4c 8 Fe 4c 4.58 .
1 Fe 4c 9 Fe 4c 2.63 .
1 Fe 4c 10 Fe 4c 2.61 .
1 Fe 4c 11 Fe 4c 2.87 .
1 Fe 4c 12 Fe 4c 4.29 .
1 Fe 4c 13 Ni 4c 2.50 .
1 Fe 4c 14 Ni 4c 4.24 .
1 Fe 4c 15 Ni 4c 4.80 .
1 Fe 4c 16 Ni 4c 4.34 .
1 Fe 4c 17 Ni 4c 2.67 .
1 Fe 4c 18 Ni 4c 4.33 .
1 Fe 4c 19 Ni 4c 5.03 .
1 Fe 4c 20 Ni 4c 2.75 .
1 Fe 4c 21 Ni 4c 2.73 .
1 Fe 4c 22 Ni 4c 2.79 .
1 Fe 4c 23 Ni 4c 4.33 .
1 Fe 4c 24 Ni 4c 4.26 .
1 Fe 4c 25 P 4c 4.85 .
1 Fe 4c 26 P 4c 3.51 .
1 Fe 4c 27 P 4c 2.37 .
1 Fe 4c 28 P 4c 3.79 .
1 Fe 4c 29 P 4c 2.26 .
1 Fe 4c 30 P 4c 3.74 .
1 Fe 4c 31 P 4c 4.49 .
1 Fe 4c 32 P 4c 4.42 .
2 Fe 4c 3 Fe 4c 5.10 .
2 Fe 4c 4 Fe 4c 5.07 .
2 Fe 4c 5 Fe 4c 3.46 .
2 Fe 4c 6 Fe 4c 4.43 .
2 Fe 4c 7 Fe 4c 4.58 .
2 Fe 4c 8 Fe 4c 6.71 .
2 Fe 4c 9 Fe 4c 2.61 .
2 Fe 4c 10 Fe 4c 2.63 .
2 Fe 4c 11 Fe 4c 4.29 .
2 Fe 4c 12 Fe 4c 2.87 .
2 Fe 4c 13 Ni 4c 4.24 .
2 Fe 4c 14 Ni 4c 2.50 .
2 Fe 4c 15 Ni 4c 4.34 .
2 Fe 4c 16 Ni 4c 4.80 .
2 Fe 4c 17 Ni 4c 4.33 .
2 Fe 4c 18 Ni 4c 2.67 .
2 Fe 4c 19 Ni 4c 2.75 .
2 Fe 4c 20 Ni 4c 5.03 .
2 Fe 4c 21 Ni 4c 2.79 .
2 Fe 4c 22 Ni 4c 2.73 .
2 Fe 4c 23 Ni 4c 4.26 .
2 Fe 4c 24 Ni 4c 4.33 .
2 Fe 4c 25 P 4c 3.51 .
2 Fe 4c 26 P 4c 4.85 .
2 Fe 4c 27 P 4c 3.79 .
2 Fe 4c 28 P 4c 2.37 .
2 Fe 4c 29 P 4c 3.74 .
2 Fe 4c 30 P 4c 2.26 .
2 Fe 4c 31 P 4c 4.42 .
2 Fe 4c 32 P 4c 4.49 .
3 Fe 4c 4 Fe 4c 2.36 .
3 Fe 4c 5 Fe 4c 4.33 .
3 Fe 4c 6 Fe 4c 2.64 .
3 Fe 4c 7 Fe 4c 2.63 .
3 Fe 4c 8 Fe 4c 2.61 .
3 Fe 4c 9 Fe 4c 6.71 .
3 Fe 4c 10 Fe 4c 4.60 .
3 Fe 4c 11 Fe 4c 4.31 .
3 Fe 4c 12 Fe 4c 4.34 .
3 Fe 4c 13 Ni 4c 4.31 .
3 Fe 4c 14 Ni 4c 4.81 .
3 Fe 4c 15 Ni 4c 2.49 .
3 Fe 4c 16 Ni 4c 4.24 .
3 Fe 4c 17 Ni 4c 4.38 .
3 Fe 4c 18 Ni 4c 3.47 .
3 Fe 4c 19 Ni 4c 2.80 .
3 Fe 4c 20 Ni 4c 2.71 .
3 Fe 4c 21 Ni 4c 5.04 .
3 Fe 4c 22 Ni 4c 2.76 .
3 Fe 4c 23 Ni 4c 2.89 .
3 Fe 4c 24 Ni 4c 4.28 .
3 Fe 4c 25 P 4c 3.79 .
3 Fe 4c 26 P 4c 2.34 .
3 Fe 4c 27 P 4c 4.82 .
3 Fe 4c 28 P 4c 3.48 .
3 Fe 4c 29 P 4c 4.43 .
3 Fe 4c 30 P 4c 4.52 .
3 Fe 4c 31 P 4c 2.30 .
3 Fe 4c 32 P 4c 3.75 .
4 Fe 4c 5 Fe 4c 2.64 .
4 Fe 4c 6 Fe 4c 4.33 .
4 Fe 4c 7 Fe 4c 2.61 .
4 Fe 4c 8 Fe 4c 2.63 .
4 Fe 4c 9 Fe 4c 4.60 .
4 Fe 4c 10 Fe 4c 6.71 .
4 Fe 4c 11 Fe 4c 4.34 .
4 Fe 4c 12 Fe 4c 4.31 .
4 Fe 4c 13 Ni 4c 4.81 .
4 Fe 4c 14 Ni 4c 4.31 .
4 Fe 4c 15 Ni 4c 4.24 .
4 Fe 4c 16 Ni 4c 2.49 .
4 Fe 4c 17 Ni 4c 3.47 .
4 Fe 4c 18 Ni 4c 4.38 .
4 Fe 4c 19 Ni 4c 2.71 .
4 Fe 4c 20 Ni 4c 2.80 .
4 Fe 4c 21 Ni 4c 2.76 .
4 Fe 4c 22 Ni 4c 5.04 .
4 Fe 4c 23 Ni 4c 4.28 .
4 Fe 4c 24 Ni 4c 2.89 .
4 Fe 4c 25 P 4c 2.34 .
4 Fe 4c 26 P 4c 3.79 .
4 Fe 4c 27 P 4c 3.48 .
4 Fe 4c 28 P 4c 4.82 .
4 Fe 4c 29 P 4c 4.52 .
4 Fe 4c 30 P 4c 4.43 .
4 Fe 4c 31 P 4c 3.75 .
4 Fe 4c 32 P 4c 2.30 .
5 Fe 4c 6 Fe 4c 2.53 .
5 Fe 4c 7 Fe 4c 2.87 .
5 Fe 4c 8 Fe 4c 4.29 .
5 Fe 4c 9 Fe 4c 4.31 .
5 Fe 4c 10 Fe 4c 4.34 .
5 Fe 4c 11 Fe 4c 6.71 .
5 Fe 4c 12 Fe 4c 4.91 .
5 Fe 4c 13 Ni 4c 4.11 .
5 Fe 4c 14 Ni 4c 2.53 .
5 Fe 4c 15 Ni 4c 4.12 .
5 Fe 4c 16 Ni 4c 2.53 .
5 Fe 4c 17 Ni 4c 2.70 .
5 Fe 4c 18 Ni 4c 2.68 .
5 Fe 4c 19 Ni 4c 2.62 .
5 Fe 4c 20 Ni 4c 4.88 .
5 Fe 4c 21 Ni 4c 3.48 .
5 Fe 4c 22 Ni 4c 4.27 .
5 Fe 4c 23 Ni 4c 4.62 .
5 Fe 4c 24 Ni 4c 4.64 .
5 Fe 4c 25 P 4c 2.27 .
5 Fe 4c 26 P 4c 3.86 .
5 Fe 4c 27 P 4c 2.32 .
5 Fe 4c 28 P 4c 2.29 .
5 Fe 4c 29 P 4c 5.81 .
5 Fe 4c 30 P 4c 4.02 .
5 Fe 4c 31 P 4c 4.81 .
5 Fe 4c 32 P 4c 4.53 .
6 Fe 4c 7 Fe 4c 4.29 .
6 Fe 4c 8 Fe 4c 2.87 .
6 Fe 4c 9 Fe 4c 4.34 .
6 Fe 4c 10 Fe 4c 4.31 .
6 Fe 4c 11 Fe 4c 4.91 .
6 Fe 4c 12 Fe 4c 6.71 .
6 Fe 4c 13 Ni 4c 2.53 .
6 Fe 4c 14 Ni 4c 4.11 .
6 Fe 4c 15 Ni 4c 2.53 .
6 Fe 4c 16 Ni 4c 4.12 .
6 Fe 4c 17 Ni 4c 2.68 .
6 Fe 4c 18 Ni 4c 2.70 .
6 Fe 4c 19 Ni 4c 4.88 .
6 Fe 4c 20 Ni 4c 2.62 .
6 Fe 4c 21 Ni 4c 4.27 .
6 Fe 4c 22 Ni 4c 3.48 .
6 Fe 4c 23 Ni 4c 4.64 .
6 Fe 4c 24 Ni 4c 4.62 .
6 Fe 4c 25 P 4c 3.86 .
6 Fe 4c 26 P 4c 2.27 .
6 Fe 4c 27 P 4c 2.29 .
6 Fe 4c 28 P 4c 2.32 .
6 Fe 4c 29 P 4c 4.02 .
6 Fe 4c 30 P 4c 5.81 .
6 Fe 4c 31 P 4c 4.53 .
6 Fe 4c 32 P 4c 4.81 .
7 Fe 4c 8 Fe 4c 2.36 .
7 Fe 4c 9 Fe 4c 5.07 .
7 Fe 4c 10 Fe 4c 5.10 .
7 Fe 4c 11 Fe 4c 4.43 .
7 Fe 4c 12 Fe 4c 3.46 .
7 Fe 4c 13 Ni 4c 5.03 .
7 Fe 4c 14 Ni 4c 2.75 .
7 Fe 4c 15 Ni 4c 2.73 .
7 Fe 4c 16 Ni 4c 2.79 .
7 Fe 4c 17 Ni 4c 4.33 .
7 Fe 4c 18 Ni 4c 4.26 .
7 Fe 4c 19 Ni 4c 2.50 .
7 Fe 4c 20 Ni 4c 4.24 .
7 Fe 4c 21 Ni 4c 4.80 .
7 Fe 4c 22 Ni 4c 4.34 .
7 Fe 4c 23 Ni 4c 2.67 .
7 Fe 4c 24 Ni 4c 4.33 .
7 Fe 4c 25 P 4c 2.26 .
7 Fe 4c 26 P 4c 3.74 .
7 Fe 4c 27 P 4c 4.49 .
7 Fe 4c 28 P 4c 4.42 .
7 Fe 4c 29 P 4c 4.85 .
7 Fe 4c 30 P 4c 3.51 .
7 Fe 4c 31 P 4c 2.37 .
7 Fe 4c 32 P 4c 3.79 .
8 Fe 4c 9 Fe 4c 5.10 .
8 Fe 4c 10 Fe 4c 5.07 .
8 Fe 4c 11 Fe 4c 3.46 .
8 Fe 4c 12 Fe 4c 4.43 .
8 Fe 4c 13 Ni 4c 2.75 .
8 Fe 4c 14 Ni 4c 5.03 .
8 Fe 4c 15 Ni 4c 2.79 .
8 Fe 4c 16 Ni 4c 2.73 .
8 Fe 4c 17 Ni 4c 4.26 .
8 Fe 4c 18 Ni 4c 4.33 .
8 Fe 4c 19 Ni 4c 4.24 .
8 Fe 4c 20 Ni 4c 2.50 .
8 Fe 4c 21 Ni 4c 4.34 .
8 Fe 4c 22 Ni 4c 4.80 .
8 Fe 4c 23 Ni 4c 4.33 .
8 Fe 4c 24 Ni 4c 2.67 .
8 Fe 4c 25 P 4c 3.74 .
8 Fe 4c 26 P 4c 2.26 .
8 Fe 4c 27 P 4c 4.42 .
8 Fe 4c 28 P 4c 4.49 .
8 Fe 4c 29 P 4c 3.51 .
8 Fe 4c 30 P 4c 4.85 .
8 Fe 4c 31 P 4c 3.79 .
8 Fe 4c 32 P 4c 2.37 .
9 Fe 4c 10 Fe 4c 2.36 .
9 Fe 4c 11 Fe 4c 4.33 .
9 Fe 4c 12 Fe 4c 2.64 .
9 Fe 4c 13 Ni 4c 2.80 .
9 Fe 4c 14 Ni 4c 2.71 .
9 Fe 4c 15 Ni 4c 5.04 .
9 Fe 4c 16 Ni 4c 2.76 .
9 Fe 4c 17 Ni 4c 2.89 .
9 Fe 4c 18 Ni 4c 4.28 .
9 Fe 4c 19 Ni 4c 4.31 .
9 Fe 4c 20 Ni 4c 4.81 .
9 Fe 4c 21 Ni 4c 2.49 .
9 Fe 4c 22 Ni 4c 4.24 .
9 Fe 4c 23 Ni 4c 4.38 .
9 Fe 4c 24 Ni 4c 3.47 .
9 Fe 4c 25 P 4c 4.43 .
9 Fe 4c 26 P 4c 4.52 .
9 Fe 4c 27 P 4c 2.30 .
9 Fe 4c 28 P 4c 3.75 .
9 Fe 4c 29 P 4c 3.79 .
9 Fe 4c 30 P 4c 2.34 .
9 Fe 4c 31 P 4c 4.82 .
9 Fe 4c 32 P 4c 3.48 .
10 Fe 4c 11 Fe 4c 2.64 .
10 Fe 4c 12 Fe 4c 4.33 .
10 Fe 4c 13 Ni 4c 2.71 .
10 Fe 4c 14 Ni 4c 2.80 .
10 Fe 4c 15 Ni 4c 2.76 .
10 Fe 4c 16 Ni 4c 5.04 .
10 Fe 4c 17 Ni 4c 4.28 .
10 Fe 4c 18 Ni 4c 2.89 .
10 Fe 4c 19 Ni 4c 4.81 .
10 Fe 4c 20 Ni 4c 4.31 .
10 Fe 4c 21 Ni 4c 4.24 .
10 Fe 4c 22 Ni 4c 2.49 .
10 Fe 4c 23 Ni 4c 3.47 .
10 Fe 4c 24 Ni 4c 4.38 .
10 Fe 4c 25 P 4c 4.52 .
10 Fe 4c 26 P 4c 4.43 .
10 Fe 4c 27 P 4c 3.75 .
10 Fe 4c 28 P 4c 2.30 .
10 Fe 4c 29 P 4c 2.34 .
10 Fe 4c 30 P 4c 3.79 .
10 Fe 4c 31 P 4c 3.48 .
10 Fe 4c 32 P 4c 4.82 .
11 Fe 4c 12 Fe 4c 2.53 .
11 Fe 4c 13 Ni 4c 2.62 .
11 Fe 4c 14 Ni 4c 4.88 .
11 Fe 4c 15 Ni 4c 3.48 .
11 Fe 4c 16 Ni 4c 4.27 .
11 Fe 4c 17 Ni 4c 4.62 .
11 Fe 4c 18 Ni 4c 4.64 .
11 Fe 4c 19 Ni 4c 4.11 .
11 Fe 4c 20 Ni 4c 2.53 .
11 Fe 4c 21 Ni 4c 4.12 .
11 Fe 4c 22 Ni 4c 2.53 .
11 Fe 4c 23 Ni 4c 2.70 .
11 Fe 4c 24 Ni 4c 2.68 .
11 Fe 4c 25 P 4c 5.81 .
11 Fe 4c 26 P 4c 4.02 .
11 Fe 4c 27 P 4c 4.81 .
11 Fe 4c 28 P 4c 4.53 .
11 Fe 4c 29 P 4c 2.27 .
11 Fe 4c 30 P 4c 3.86 .
11 Fe 4c 31 P 4c 2.32 .
11 Fe 4c 32 P 4c 2.29 .
12 Fe 4c 13 Ni 4c 4.88 .
12 Fe 4c 14 Ni 4c 2.62 .
12 Fe 4c 15 Ni 4c 4.27 .
12 Fe 4c 16 Ni 4c 3.48 .
12 Fe 4c 17 Ni 4c 4.64 .
12 Fe 4c 18 Ni 4c 4.62 .
12 Fe 4c 19 Ni 4c 2.53 .
12 Fe 4c 20 Ni 4c 4.11 .
12 Fe 4c 21 Ni 4c 2.53 .
12 Fe 4c 22 Ni 4c 4.12 .
12 Fe 4c 23 Ni 4c 2.68 .
12 Fe 4c 24 Ni 4c 2.70 .
12 Fe 4c 25 P 4c 4.02 .
12 Fe 4c 26 P 4c 5.81 .
12 Fe 4c 27 P 4c 4.53 .
12 Fe 4c 28 P 4c 4.81 .
12 Fe 4c 29 P 4c 3.86 .
12 Fe 4c 30 P 4c 2.27 .
12 Fe 4c 31 P 4c 2.29 .
12 Fe 4c 32 P 4c 2.32 .
13 Ni 4c 14 Ni 4c 4.98 .
13 Ni 4c 15 Ni 4c 4.16 .
13 Ni 4c 16 Ni 4c 4.15 .
13 Ni 4c 17 Ni 4c 2.52 .
13 Ni 4c 18 Ni 4c 4.12 .
13 Ni 4c 19 Ni 4c 6.71 .
13 Ni 4c 20 Ni 4c 2.68 .
13 Ni 4c 21 Ni 4c 4.14 .
13 Ni 4c 22 Ni 4c 4.15 .
13 Ni 4c 23 Ni 4c 4.30 .
13 Ni 4c 24 Ni 4c 3.47 .
13 Ni 4c 25 P 4c 4.62 .
13 Ni 4c 26 P 4c 2.36 .
13 Ni 4c 27 P 4c 2.29 .
13 Ni 4c 28 P 4c 4.64 .
13 Ni 4c 29 P 4c 2.22 .
13 Ni 4c 30 P 4c 4.90 .
13 Ni 4c 31 P 4c 4.76 .
13 Ni 4c 32 P 4c 3.60 .
14 Ni 4c 15 Ni 4c 4.15 .
14 Ni 4c 16 Ni 4c 4.16 .
14 Ni 4c 17 Ni 4c 4.12 .
14 Ni 4c 18 Ni 4c 2.52 .
14 Ni 4c 19 Ni 4c 2.68 .
14 Ni 4c 20 Ni 4c 6.71 .
14 Ni 4c 21 Ni 4c 4.15 .
14 Ni 4c 22 Ni 4c 4.14 .
14 Ni 4c 23 Ni 4c 3.47 .
14 Ni 4c 24 Ni 4c 4.30 .
14 Ni 4c 25 P 4c 2.36 .
14 Ni 4c 26 P 4c 4.62 .
14 Ni 4c 27 P 4c 4.64 .
14 Ni 4c 28 P 4c 2.29 .
14 Ni 4c 29 P 4c 4.90 .
14 Ni 4c 30 P 4c 2.22 .
14 Ni 4c 31 P 4c 3.60 .
14 Ni 4c 32 P 4c 4.76 .
15 Ni 4c 16 Ni 4c 4.99 .
15 Ni 4c 17 Ni 4c 4.09 .
15 Ni 4c 18 Ni 4c 2.55 .
15 Ni 4c 19 Ni 4c 4.14 .
15 Ni 4c 20 Ni 4c 4.15 .
15 Ni 4c 21 Ni 4c 6.71 .
15 Ni 4c 22 Ni 4c 2.68 .
15 Ni 4c 23 Ni 4c 2.63 .
15 Ni 4c 24 Ni 4c 4.86 .
15 Ni 4c 25 P 4c 4.64 .
15 Ni 4c 26 P 4c 2.28 .
15 Ni 4c 27 P 4c 4.61 .
15 Ni 4c 28 P 4c 2.35 .
15 Ni 4c 29 P 4c 3.58 .
15 Ni 4c 30 P 4c 4.76 .
15 Ni 4c 31 P 4c 2.21 .
15 Ni 4c 32 P 4c 4.93 .
16 Ni 4c 17 Ni 4c 2.55 .
16 Ni 4c 18 Ni 4c 4.09 .
16 Ni 4c 19 Ni 4c 4.15 .
16 Ni 4c 20 Ni 4c 4.14 .
16 Ni 4c 21 Ni 4c 2.68 .
16 Ni 4c 22 Ni 4c 6.71 .
16 Ni 4c 23 Ni 4c 4.86 .
16 Ni 4c 24 Ni 4c 2.63 .
16 Ni 4c 25 P 4c 2.28 .
16 Ni 4c 26 P 4c 4.64 .
16 Ni 4c 27 P 4c 2.35 .
16 Ni 4c 28 P 4c 4.61 .
16 Ni 4c 29 P 4c 4.76 .
16 Ni 4c 30 P 4c 3.58 .
16 Ni 4c 31 P 4c 4.93 .
16 Ni 4c 32 P 4c 2.21 .
17 Ni 4c 18 Ni 4c 2.52 .
17 Ni 4c 19 Ni 4c 4.30 .
17 Ni 4c 20 Ni 4c 3.47 .
17 Ni 4c 21 Ni 4c 2.63 .
17 Ni 4c 22 Ni 4c 4.86 .
17 Ni 4c 23 Ni 4c 6.71 .
17 Ni 4c 24 Ni 4c 4.94 .
17 Ni 4c 25 P 4c 2.31 .
17 Ni 4c 26 P 4c 2.31 .
17 Ni 4c 27 P 4c 2.28 .
17 Ni 4c 28 P 4c 3.86 .
17 Ni 4c 29 P 4c 4.53 .
17 Ni 4c 30 P 4c 4.80 .
17 Ni 4c 31 P 4c 5.78 .
17 Ni 4c 32 P 4c 4.02 .
18 Ni 4c 19 Ni 4c 3.47 .
18 Ni 4c 20 Ni 4c 4.30 .
18 Ni 4c 21 Ni 4c 4.86 .
18 Ni 4c 22 Ni 4c 2.63 .
18 Ni 4c 23 Ni 4c 4.94 .
18 Ni 4c 24 Ni 4c 6.71 .
18 Ni 4c 25 P 4c 2.31 .
18 Ni 4c 26 P 4c 2.31 .
18 Ni 4c 27 P 4c 3.86 .
18 Ni 4c 28 P 4c 2.28 .
18 Ni 4c 29 P 4c 4.80 .
18 Ni 4c 30 P 4c 4.53 .
18 Ni 4c 31 P 4c 4.02 .
18 Ni 4c 32 P 4c 5.78 .
19 Ni 4c 20 Ni 4c 4.98 .
19 Ni 4c 21 Ni 4c 4.16 .
19 Ni 4c 22 Ni 4c 4.15 .
19 Ni 4c 23 Ni 4c 2.52 .
19 Ni 4c 24 Ni 4c 4.12 .
19 Ni 4c 25 P 4c 2.22 .
19 Ni 4c 26 P 4c 4.90 .
19 Ni 4c 27 P 4c 4.76 .
19 Ni 4c 28 P 4c 3.60 .
19 Ni 4c 29 P 4c 4.62 .
19 Ni 4c 30 P 4c 2.36 .
19 Ni 4c 31 P 4c 2.29 .
19 Ni 4c 32 P 4c 4.64 .
20 Ni 4c 21 Ni 4c 4.15 .
20 Ni 4c 22 Ni 4c 4.16 .
20 Ni 4c 23 Ni 4c 4.12 .
20 Ni 4c 24 Ni 4c 2.52 .
20 Ni 4c 25 P 4c 4.90 .
20 Ni 4c 26 P 4c 2.22 .
20 Ni 4c 27 P 4c 3.60 .
20 Ni 4c 28 P 4c 4.76 .
20 Ni 4c 29 P 4c 2.36 .
20 Ni 4c 30 P 4c 4.62 .
20 Ni 4c 31 P 4c 4.64 .
20 Ni 4c 32 P 4c 2.29 .
21 Ni 4c 22 Ni 4c 4.99 .
21 Ni 4c 23 Ni 4c 4.09 .
21 Ni 4c 24 Ni 4c 2.55 .
21 Ni 4c 25 P 4c 3.58 .
21 Ni 4c 26 P 4c 4.76 .
21 Ni 4c 27 P 4c 2.21 .
21 Ni 4c 28 P 4c 4.93 .
21 Ni 4c 29 P 4c 4.64 .
21 Ni 4c 30 P 4c 2.28 .
21 Ni 4c 31 P 4c 4.61 .
21 Ni 4c 32 P 4c 2.35 .
22 Ni 4c 23 Ni 4c 2.55 .
22 Ni 4c 24 Ni 4c 4.09 .
22 Ni 4c 25 P 4c 4.76 .
22 Ni 4c 26 P 4c 3.58 .
22 Ni 4c 27 P 4c 4.93 .
22 Ni 4c 28 P 4c 2.21 .
22 Ni 4c 29 P 4c 2.28 .
22 Ni 4c 30 P 4c 4.64 .
22 Ni 4c 31 P 4c 2.35 .
22 Ni 4c 32 P 4c 4.61 .
23 Ni 4c 24 Ni 4c 2.52 .
23 Ni 4c 25 P 4c 4.53 .
23 Ni 4c 26 P 4c 4.80 .
23 Ni 4c 27 P 4c 5.78 .
23 Ni 4c 28 P 4c 4.02 .
23 Ni 4c 29 P 4c 2.31 .
23 Ni 4c 30 P 4c 2.31 .
23 Ni 4c 31 P 4c 2.28 .
23 Ni 4c 32 P 4c 3.86 .
24 Ni 4c 25 P 4c 4.80 .
24 Ni 4c 26 P 4c 4.53 .
24 Ni 4c 27 P 4c 4.02 .
24 Ni 4c 28 P 4c 5.78 .
24 Ni 4c 29 P 4c 2.31 .
24 Ni 4c 30 P 4c 2.31 .
24 Ni 4c 31 P 4c 3.86 .
24 Ni 4c 32 P 4c 2.28 .
25 P 4c 26 P 4c 3.86 .
25 P 4c 27 P 4c 3.41 .
25 P 4c 28 P 4c 3.42 .
25 P 4c 29 P 4c 6.71 .
25 P 4c 30 P 4c 4.32 .
25 P 4c 31 P 4c 3.75 .
25 P 4c 32 P 4c 3.73 .
26 P 4c 27 P 4c 3.42 .
26 P 4c 28 P 4c 3.41 .
26 P 4c 29 P 4c 4.32 .
26 P 4c 30 P 4c 6.71 .
26 P 4c 31 P 4c 3.73 .
26 P 4c 32 P 4c 3.75 .
27 P 4c 28 P 4c 3.84 .
27 P 4c 29 P 4c 3.75 .
27 P 4c 30 P 4c 3.73 .
27 P 4c 31 P 4c 6.71 .
27 P 4c 32 P 4c 4.30 .
28 P 4c 29 P 4c 3.73 .
28 P 4c 30 P 4c 3.75 .
28 P 4c 31 P 4c 4.30 .
28 P 4c 32 P 4c 6.71 .
29 P 4c 30 P 4c 3.86 .
29 P 4c 31 P 4c 3.41 .
29 P 4c 32 P 4c 3.42 .
30 P 4c 31 P 4c 3.42 .
30 P 4c 32 P 4c 3.41 .
31 P 4c 32 P 4c 3.84 .
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:

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) = (6, 12, 8) 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-1224865
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