Material:

Zr2(NiP)3

ID:

MMD-3442

Explore database:

Compounds with the same formula: Zr2(NiP)3 (1 entry found)
Compounds with the same elements: Zr-Ni-P (10 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

Zr2(NiP)3

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)

12.3642

b (Å)

3.6292

c (Å)

10.0603

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

451.421

Density (g/cm3)

6.643

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1062.2 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2(NiP)3

1 entry found

Compounds with the same elements: Zr-Ni-P

10 entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Zr-P system

No entries found

Binary compounds in Ni-P system

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 Zr 4c 0.250000 0.074598 0.208986 -0.00 . .
2 Zr 4c 0.750000 0.925402 0.791014 -0.00 . .
3 Zr 4c 0.750000 0.574598 0.291014 -0.00 . .
4 Zr 4c 0.250000 0.425402 0.708986 -0.00 . .
5 Zr 4c 0.250000 0.162804 0.495237 -0.00 . .
6 Zr 4c 0.750000 0.837196 0.504763 -0.00 . .
7 Zr 4c 0.750000 0.662804 0.004763 -0.00 . .
8 Zr 4c 0.250000 0.337196 0.995237 -0.00 . .
9 Ni 4c 0.250000 0.726372 0.665425 -0.00 . .
10 Ni 4c 0.750000 0.273628 0.334575 -0.00 . .
11 Ni 4c 0.750000 0.226372 0.834575 -0.00 . .
12 Ni 4c 0.250000 0.773628 0.165425 -0.00 . .
13 Ni 4c 0.250000 0.364858 0.217641 -0.00 . .
14 Ni 4c 0.750000 0.635142 0.782359 -0.00 . .
15 Ni 4c 0.750000 0.864858 0.282359 -0.00 . .
16 Ni 4c 0.250000 0.135142 0.717641 -0.00 . .
17 Ni 4c 0.250000 0.596069 0.484022 0.00 . .
18 Ni 4c 0.750000 0.403931 0.515978 0.00 . .
19 Ni 4c 0.750000 0.096069 0.015978 0.00 . .
20 Ni 4c 0.250000 0.903931 0.984022 0.00 . .
21 P 4c 0.250000 0.946253 0.628559 0.00 . .
22 P 4c 0.750000 0.053747 0.371441 0.00 . .
23 P 4c 0.750000 0.446253 0.871441 0.00 . .
24 P 4c 0.250000 0.553747 0.128559 0.00 . .
25 P 4c 0.250000 0.397534 0.398080 0.00 . .
26 P 4c 0.750000 0.602466 0.601920 0.00 . .
27 P 4c 0.750000 0.897534 0.101920 0.00 . .
28 P 4c 0.250000 0.102466 0.898080 0.00 . .
29 P 4c 0.250000 0.762934 0.354861 0.00 . .
30 P 4c 0.750000 0.237066 0.645139 0.00 . .
31 P 4c 0.750000 0.262934 0.145139 0.00 . .
32 P 4c 0.250000 0.737066 0.854861 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 Zr 4c 2 Zr 4c 7.50 .
1 Zr 4c 3 Zr 4c 6.50 .
1 Zr 4c 4 Zr 4c 5.19 .
1 Zr 4c 5 Zr 4c 2.90 .
1 Zr 4c 6 Zr 4c 6.91 .
1 Zr 4c 7 Zr 4c 6.68 .
1 Zr 4c 8 Zr 4c 2.35 .
1 Zr 4c 9 Ni 4c 4.76 .
1 Zr 4c 10 Ni 4c 6.35 .
1 Zr 4c 11 Ni 4c 7.26 .
1 Zr 4c 12 Ni 4c 1.18 .
1 Zr 4c 13 Ni 4c 1.06 .
1 Zr 4c 14 Ni 4c 7.69 .
1 Zr 4c 15 Ni 4c 6.27 .
1 Zr 4c 16 Ni 4c 4.95 .
1 Zr 4c 17 Ni 4c 3.27 .
1 Zr 4c 18 Ni 4c 7.01 .
1 Zr 4c 19 Ni 4c 6.48 .
1 Zr 4c 20 Ni 4c 2.35 .
1 Zr 4c 21 P 4c 4.25 .
1 Zr 4c 22 P 4c 6.39 .
1 Zr 4c 23 P 4c 7.18 .
1 Zr 4c 24 P 4c 1.92 .
1 Zr 4c 25 P 4c 2.23 .
1 Zr 4c 26 P 4c 7.54 .
1 Zr 4c 27 P 4c 6.31 .
1 Zr 4c 28 P 4c 3.13 .
1 Zr 4c 29 P 4c 1.85 .
1 Zr 4c 30 P 4c 7.60 .
1 Zr 4c 31 P 4c 6.25 .
1 Zr 4c 32 P 4c 3.77 .
2 Zr 4c 3 Zr 4c 5.19 .
2 Zr 4c 4 Zr 4c 6.50 .
2 Zr 4c 5 Zr 4c 6.91 .
2 Zr 4c 6 Zr 4c 2.90 .
2 Zr 4c 7 Zr 4c 2.35 .
2 Zr 4c 8 Zr 4c 6.68 .
2 Zr 4c 9 Ni 4c 6.35 .
2 Zr 4c 10 Ni 4c 4.76 .
2 Zr 4c 11 Ni 4c 1.18 .
2 Zr 4c 12 Ni 4c 7.26 .
2 Zr 4c 13 Ni 4c 7.69 .
2 Zr 4c 14 Ni 4c 1.06 .
2 Zr 4c 15 Ni 4c 4.95 .
2 Zr 4c 16 Ni 4c 6.27 .
2 Zr 4c 17 Ni 4c 7.01 .
2 Zr 4c 18 Ni 4c 3.27 .
2 Zr 4c 19 Ni 4c 2.35 .
2 Zr 4c 20 Ni 4c 6.48 .
2 Zr 4c 21 P 4c 6.39 .
2 Zr 4c 22 P 4c 4.25 .
2 Zr 4c 23 P 4c 1.92 .
2 Zr 4c 24 P 4c 7.18 .
2 Zr 4c 25 P 4c 7.54 .
2 Zr 4c 26 P 4c 2.23 .
2 Zr 4c 27 P 4c 3.13 .
2 Zr 4c 28 P 4c 6.31 .
2 Zr 4c 29 P 4c 7.60 .
2 Zr 4c 30 P 4c 1.85 .
2 Zr 4c 31 P 4c 3.77 .
2 Zr 4c 32 P 4c 6.25 .
3 Zr 4c 4 Zr 4c 7.50 .
3 Zr 4c 5 Zr 4c 6.68 .
3 Zr 4c 6 Zr 4c 2.35 .
3 Zr 4c 7 Zr 4c 2.90 .
3 Zr 4c 8 Zr 4c 6.91 .
3 Zr 4c 9 Ni 4c 7.26 .
3 Zr 4c 10 Ni 4c 1.18 .
3 Zr 4c 11 Ni 4c 4.76 .
3 Zr 4c 12 Ni 4c 6.35 .
3 Zr 4c 13 Ni 4c 6.27 .
3 Zr 4c 14 Ni 4c 4.95 .
3 Zr 4c 15 Ni 4c 1.06 .
3 Zr 4c 16 Ni 4c 7.69 .
3 Zr 4c 17 Ni 4c 6.48 .
3 Zr 4c 18 Ni 4c 2.35 .
3 Zr 4c 19 Ni 4c 3.27 .
3 Zr 4c 20 Ni 4c 7.01 .
3 Zr 4c 21 P 4c 7.18 .
3 Zr 4c 22 P 4c 1.92 .
3 Zr 4c 23 P 4c 4.25 .
3 Zr 4c 24 P 4c 6.39 .
3 Zr 4c 25 P 4c 6.31 .
3 Zr 4c 26 P 4c 3.13 .
3 Zr 4c 27 P 4c 2.23 .
3 Zr 4c 28 P 4c 7.54 .
3 Zr 4c 29 P 4c 6.25 .
3 Zr 4c 30 P 4c 3.77 .
3 Zr 4c 31 P 4c 1.85 .
3 Zr 4c 32 P 4c 7.60 .
4 Zr 4c 5 Zr 4c 2.35 .
4 Zr 4c 6 Zr 4c 6.68 .
4 Zr 4c 7 Zr 4c 6.91 .
4 Zr 4c 8 Zr 4c 2.90 .
4 Zr 4c 9 Ni 4c 1.18 .
4 Zr 4c 10 Ni 4c 7.26 .
4 Zr 4c 11 Ni 4c 6.35 .
4 Zr 4c 12 Ni 4c 4.76 .
4 Zr 4c 13 Ni 4c 4.95 .
4 Zr 4c 14 Ni 4c 6.27 .
4 Zr 4c 15 Ni 4c 7.69 .
4 Zr 4c 16 Ni 4c 1.06 .
4 Zr 4c 17 Ni 4c 2.35 .
4 Zr 4c 18 Ni 4c 6.48 .
4 Zr 4c 19 Ni 4c 7.01 .
4 Zr 4c 20 Ni 4c 3.27 .
4 Zr 4c 21 P 4c 1.92 .
4 Zr 4c 22 P 4c 7.18 .
4 Zr 4c 23 P 4c 6.39 .
4 Zr 4c 24 P 4c 4.25 .
4 Zr 4c 25 P 4c 3.13 .
4 Zr 4c 26 P 4c 6.31 .
4 Zr 4c 27 P 4c 7.54 .
4 Zr 4c 28 P 4c 2.23 .
4 Zr 4c 29 P 4c 3.77 .
4 Zr 4c 30 P 4c 6.25 .
4 Zr 4c 31 P 4c 7.60 .
4 Zr 4c 32 P 4c 1.85 .
5 Zr 4c 6 Zr 4c 6.29 .
5 Zr 4c 7 Zr 4c 8.12 .
5 Zr 4c 8 Zr 4c 5.07 .
5 Zr 4c 9 Ni 4c 2.33 .
5 Zr 4c 10 Ni 4c 6.40 .
5 Zr 4c 11 Ni 4c 7.07 .
5 Zr 4c 12 Ni 4c 3.61 .
5 Zr 4c 13 Ni 4c 2.89 .
5 Zr 4c 14 Ni 4c 7.04 .
5 Zr 4c 15 Ni 4c 6.63 .
5 Zr 4c 16 Ni 4c 2.24 .
5 Zr 4c 17 Ni 4c 1.58 .
5 Zr 4c 18 Ni 4c 6.25 .
5 Zr 4c 19 Ni 4c 7.84 .
5 Zr 4c 20 Ni 4c 5.01 .
5 Zr 4c 21 P 4c 1.55 .
5 Zr 4c 22 P 4c 6.32 .
5 Zr 4c 23 P 4c 7.32 .
5 Zr 4c 24 P 4c 3.95 .
5 Zr 4c 25 P 4c 1.30 .
5 Zr 4c 26 P 4c 6.47 .
5 Zr 4c 27 P 4c 7.40 .
5 Zr 4c 28 P 4c 4.06 .
5 Zr 4c 29 P 4c 2.02 .
5 Zr 4c 30 P 4c 6.37 .
5 Zr 4c 31 P 4c 7.12 .
5 Zr 4c 32 P 4c 3.93 .
6 Zr 4c 7 Zr 4c 5.07 .
6 Zr 4c 8 Zr 4c 8.12 .
6 Zr 4c 9 Ni 4c 6.40 .
6 Zr 4c 10 Ni 4c 2.33 .
6 Zr 4c 11 Ni 4c 3.61 .
6 Zr 4c 12 Ni 4c 7.07 .
6 Zr 4c 13 Ni 4c 7.04 .
6 Zr 4c 14 Ni 4c 2.89 .
6 Zr 4c 15 Ni 4c 2.24 .
6 Zr 4c 16 Ni 4c 6.63 .
6 Zr 4c 17 Ni 4c 6.25 .
6 Zr 4c 18 Ni 4c 1.58 .
6 Zr 4c 19 Ni 4c 5.01 .
6 Zr 4c 20 Ni 4c 7.84 .
6 Zr 4c 21 P 4c 6.32 .
6 Zr 4c 22 P 4c 1.55 .
6 Zr 4c 23 P 4c 3.95 .
6 Zr 4c 24 P 4c 7.32 .
6 Zr 4c 25 P 4c 6.47 .
6 Zr 4c 26 P 4c 1.30 .
6 Zr 4c 27 P 4c 4.06 .
6 Zr 4c 28 P 4c 7.40 .
6 Zr 4c 29 P 4c 6.37 .
6 Zr 4c 30 P 4c 2.02 .
6 Zr 4c 31 P 4c 3.93 .
6 Zr 4c 32 P 4c 7.12 .
7 Zr 4c 8 Zr 4c 6.29 .
7 Zr 4c 9 Ni 4c 7.07 .
7 Zr 4c 10 Ni 4c 3.61 .
7 Zr 4c 11 Ni 4c 2.33 .
7 Zr 4c 12 Ni 4c 6.40 .
7 Zr 4c 13 Ni 4c 6.63 .
7 Zr 4c 14 Ni 4c 2.24 .
7 Zr 4c 15 Ni 4c 2.89 .
7 Zr 4c 16 Ni 4c 7.04 .
7 Zr 4c 17 Ni 4c 7.84 .
7 Zr 4c 18 Ni 4c 5.01 .
7 Zr 4c 19 Ni 4c 1.58 .
7 Zr 4c 20 Ni 4c 6.25 .
7 Zr 4c 21 P 4c 7.32 .
7 Zr 4c 22 P 4c 3.95 .
7 Zr 4c 23 P 4c 1.55 .
7 Zr 4c 24 P 4c 6.32 .
7 Zr 4c 25 P 4c 7.40 .
7 Zr 4c 26 P 4c 4.06 .
7 Zr 4c 27 P 4c 1.30 .
7 Zr 4c 28 P 4c 6.47 .
7 Zr 4c 29 P 4c 7.12 .
7 Zr 4c 30 P 4c 3.93 .
7 Zr 4c 31 P 4c 2.02 .
7 Zr 4c 32 P 4c 6.37 .
8 Zr 4c 9 Ni 4c 3.61 .
8 Zr 4c 10 Ni 4c 7.07 .
8 Zr 4c 11 Ni 4c 6.40 .
8 Zr 4c 12 Ni 4c 2.33 .
8 Zr 4c 13 Ni 4c 2.24 .
8 Zr 4c 14 Ni 4c 6.63 .
8 Zr 4c 15 Ni 4c 7.04 .
8 Zr 4c 16 Ni 4c 2.89 .
8 Zr 4c 17 Ni 4c 5.01 .
8 Zr 4c 18 Ni 4c 7.84 .
8 Zr 4c 19 Ni 4c 6.25 .
8 Zr 4c 20 Ni 4c 1.58 .
8 Zr 4c 21 P 4c 3.95 .
8 Zr 4c 22 P 4c 7.32 .
8 Zr 4c 23 P 4c 6.32 .
8 Zr 4c 24 P 4c 1.55 .
8 Zr 4c 25 P 4c 4.06 .
8 Zr 4c 26 P 4c 7.40 .
8 Zr 4c 27 P 4c 6.47 .
8 Zr 4c 28 P 4c 1.30 .
8 Zr 4c 29 P 4c 3.93 .
8 Zr 4c 30 P 4c 7.12 .
8 Zr 4c 31 P 4c 6.37 .
8 Zr 4c 32 P 4c 2.02 .
9 Ni 4c 10 Ni 4c 7.21 .
9 Ni 4c 11 Ni 4c 6.66 .
9 Ni 4c 12 Ni 4c 5.03 .
9 Ni 4c 13 Ni 4c 4.69 .
9 Ni 4c 14 Ni 4c 6.30 .
9 Ni 4c 15 Ni 4c 7.30 .
9 Ni 4c 16 Ni 4c 1.57 .
9 Ni 4c 17 Ni 4c 1.89 .
9 Ni 4c 18 Ni 4c 6.47 .
9 Ni 4c 19 Ni 4c 7.24 .
9 Ni 4c 20 Ni 4c 3.27 .
9 Ni 4c 21 P 4c 0.88 .
9 Ni 4c 22 P 4c 6.96 .
9 Ni 4c 23 P 4c 6.60 .
9 Ni 4c 24 P 4c 4.70 .
9 Ni 4c 25 P 4c 2.94 .
9 Ni 4c 26 P 4c 6.23 .
9 Ni 4c 27 P 4c 7.61 .
9 Ni 4c 28 P 4c 2.71 .
9 Ni 4c 29 P 4c 3.13 .
9 Ni 4c 30 P 4c 6.44 .
9 Ni 4c 31 P 4c 8.02 .
9 Ni 4c 32 P 4c 1.91 .
10 Ni 4c 11 Ni 4c 5.03 .
10 Ni 4c 12 Ni 4c 6.66 .
10 Ni 4c 13 Ni 4c 6.30 .
10 Ni 4c 14 Ni 4c 4.69 .
10 Ni 4c 15 Ni 4c 1.57 .
10 Ni 4c 16 Ni 4c 7.30 .
10 Ni 4c 17 Ni 4c 6.47 .
10 Ni 4c 18 Ni 4c 1.89 .
10 Ni 4c 19 Ni 4c 3.27 .
10 Ni 4c 20 Ni 4c 7.24 .
10 Ni 4c 21 P 4c 6.96 .
10 Ni 4c 22 P 4c 0.88 .
10 Ni 4c 23 P 4c 4.70 .
10 Ni 4c 24 P 4c 6.60 .
10 Ni 4c 25 P 4c 6.23 .
10 Ni 4c 26 P 4c 2.94 .
10 Ni 4c 27 P 4c 2.71 .
10 Ni 4c 28 P 4c 7.61 .
10 Ni 4c 29 P 4c 6.44 .
10 Ni 4c 30 P 4c 3.13 .
10 Ni 4c 31 P 4c 1.91 .
10 Ni 4c 32 P 4c 8.02 .
11 Ni 4c 12 Ni 4c 7.21 .
11 Ni 4c 13 Ni 4c 7.30 .
11 Ni 4c 14 Ni 4c 1.57 .
11 Ni 4c 15 Ni 4c 4.69 .
11 Ni 4c 16 Ni 4c 6.30 .
11 Ni 4c 17 Ni 4c 7.24 .
11 Ni 4c 18 Ni 4c 3.27 .
11 Ni 4c 19 Ni 4c 1.89 .
11 Ni 4c 20 Ni 4c 6.47 .
11 Ni 4c 21 P 4c 6.60 .
11 Ni 4c 22 P 4c 4.70 .
11 Ni 4c 23 P 4c 0.88 .
11 Ni 4c 24 P 4c 6.96 .
11 Ni 4c 25 P 4c 7.61 .
11 Ni 4c 26 P 4c 2.71 .
11 Ni 4c 27 P 4c 2.94 .
11 Ni 4c 28 P 4c 6.23 .
11 Ni 4c 29 P 4c 8.02 .
11 Ni 4c 30 P 4c 1.91 .
11 Ni 4c 31 P 4c 3.13 .
11 Ni 4c 32 P 4c 6.44 .
12 Ni 4c 13 Ni 4c 1.57 .
12 Ni 4c 14 Ni 4c 7.30 .
12 Ni 4c 15 Ni 4c 6.30 .
12 Ni 4c 16 Ni 4c 4.69 .
12 Ni 4c 17 Ni 4c 3.27 .
12 Ni 4c 18 Ni 4c 7.24 .
12 Ni 4c 19 Ni 4c 6.47 .
12 Ni 4c 20 Ni 4c 1.89 .
12 Ni 4c 21 P 4c 4.70 .
12 Ni 4c 22 P 4c 6.60 .
12 Ni 4c 23 P 4c 6.96 .
12 Ni 4c 24 P 4c 0.88 .
12 Ni 4c 25 P 4c 2.71 .
12 Ni 4c 26 P 4c 7.61 .
12 Ni 4c 27 P 4c 6.23 .
12 Ni 4c 28 P 4c 2.94 .
12 Ni 4c 29 P 4c 1.91 .
12 Ni 4c 30 P 4c 8.02 .
12 Ni 4c 31 P 4c 6.44 .
12 Ni 4c 32 P 4c 3.13 .
13 Ni 4c 14 Ni 4c 7.64 .
13 Ni 4c 15 Ni 4c 6.48 .
13 Ni 4c 16 Ni 4c 5.10 .
13 Ni 4c 17 Ni 4c 2.81 .
13 Ni 4c 18 Ni 4c 6.87 .
13 Ni 4c 19 Ni 4c 6.58 .
13 Ni 4c 20 Ni 4c 2.88 .
13 Ni 4c 21 P 4c 4.40 .
13 Ni 4c 22 P 4c 6.47 .
13 Ni 4c 23 P 4c 7.10 .
13 Ni 4c 24 P 4c 1.13 .
13 Ni 4c 25 P 4c 1.82 .
13 Ni 4c 26 P 4c 7.34 .
13 Ni 4c 27 P 4c 6.52 .
13 Ni 4c 28 P 4c 3.35 .
13 Ni 4c 29 P 4c 2.00 .
13 Ni 4c 30 P 4c 7.55 .
13 Ni 4c 31 P 4c 6.24 .
13 Ni 4c 32 P 4c 3.89 .
14 Ni 4c 15 Ni 4c 5.10 .
14 Ni 4c 16 Ni 4c 6.48 .
14 Ni 4c 17 Ni 4c 6.87 .
14 Ni 4c 18 Ni 4c 2.81 .
14 Ni 4c 19 Ni 4c 2.88 .
14 Ni 4c 20 Ni 4c 6.58 .
14 Ni 4c 21 P 4c 6.47 .
14 Ni 4c 22 P 4c 4.40 .
14 Ni 4c 23 P 4c 1.13 .
14 Ni 4c 24 P 4c 7.10 .
14 Ni 4c 25 P 4c 7.34 .
14 Ni 4c 26 P 4c 1.82 .
14 Ni 4c 27 P 4c 3.35 .
14 Ni 4c 28 P 4c 6.52 .
14 Ni 4c 29 P 4c 7.55 .
14 Ni 4c 30 P 4c 2.00 .
14 Ni 4c 31 P 4c 3.89 .
14 Ni 4c 32 P 4c 6.24 .
15 Ni 4c 16 Ni 4c 7.64 .
15 Ni 4c 17 Ni 4c 6.58 .
15 Ni 4c 18 Ni 4c 2.88 .
15 Ni 4c 19 Ni 4c 2.81 .
15 Ni 4c 20 Ni 4c 6.87 .
15 Ni 4c 21 P 4c 7.10 .
15 Ni 4c 22 P 4c 1.13 .
15 Ni 4c 23 P 4c 4.40 .
15 Ni 4c 24 P 4c 6.47 .
15 Ni 4c 25 P 4c 6.52 .
15 Ni 4c 26 P 4c 3.35 .
15 Ni 4c 27 P 4c 1.82 .
15 Ni 4c 28 P 4c 7.34 .
15 Ni 4c 29 P 4c 6.24 .
15 Ni 4c 30 P 4c 3.89 .
15 Ni 4c 31 P 4c 2.00 .
15 Ni 4c 32 P 4c 7.55 .
16 Ni 4c 17 Ni 4c 2.88 .
16 Ni 4c 18 Ni 4c 6.58 .
16 Ni 4c 19 Ni 4c 6.87 .
16 Ni 4c 20 Ni 4c 2.81 .
16 Ni 4c 21 P 4c 1.13 .
16 Ni 4c 22 P 4c 7.10 .
16 Ni 4c 23 P 4c 6.47 .
16 Ni 4c 24 P 4c 4.40 .
16 Ni 4c 25 P 4c 3.35 .
16 Ni 4c 26 P 4c 6.52 .
16 Ni 4c 27 P 4c 7.34 .
16 Ni 4c 28 P 4c 1.82 .
16 Ni 4c 29 P 4c 3.89 .
16 Ni 4c 30 P 4c 6.24 .
16 Ni 4c 31 P 4c 7.55 .
16 Ni 4c 32 P 4c 2.00 .
17 Ni 4c 18 Ni 4c 6.23 .
17 Ni 4c 19 Ni 4c 7.98 .
17 Ni 4c 20 Ni 4c 5.15 .
17 Ni 4c 21 P 4c 1.93 .
17 Ni 4c 22 P 4c 6.50 .
17 Ni 4c 23 P 4c 7.33 .
17 Ni 4c 24 P 4c 3.58 .
17 Ni 4c 25 P 4c 1.13 .
17 Ni 4c 26 P 4c 6.29 .
17 Ni 4c 27 P 4c 7.36 .
17 Ni 4c 28 P 4c 4.53 .
17 Ni 4c 29 P 4c 1.43 .
17 Ni 4c 30 P 4c 6.52 .
17 Ni 4c 31 P 4c 7.16 .
17 Ni 4c 32 P 4c 3.77 .
18 Ni 4c 19 Ni 4c 5.15 .
18 Ni 4c 20 Ni 4c 7.98 .
18 Ni 4c 21 P 4c 6.50 .
18 Ni 4c 22 P 4c 1.93 .
18 Ni 4c 23 P 4c 3.58 .
18 Ni 4c 24 P 4c 7.33 .
18 Ni 4c 25 P 4c 6.29 .
18 Ni 4c 26 P 4c 1.13 .
18 Ni 4c 27 P 4c 4.53 .
18 Ni 4c 28 P 4c 7.36 .
18 Ni 4c 29 P 4c 6.52 .
18 Ni 4c 30 P 4c 1.43 .
18 Ni 4c 31 P 4c 3.77 .
18 Ni 4c 32 P 4c 7.16 .
19 Ni 4c 20 Ni 4c 6.23 .
19 Ni 4c 21 P 4c 7.33 .
19 Ni 4c 22 P 4c 3.58 .
19 Ni 4c 23 P 4c 1.93 .
19 Ni 4c 24 P 4c 6.50 .
19 Ni 4c 25 P 4c 7.36 .
19 Ni 4c 26 P 4c 4.53 .
19 Ni 4c 27 P 4c 1.13 .
19 Ni 4c 28 P 4c 6.29 .
19 Ni 4c 29 P 4c 7.16 .
19 Ni 4c 30 P 4c 3.77 .
19 Ni 4c 31 P 4c 1.43 .
19 Ni 4c 32 P 4c 6.52 .
20 Ni 4c 21 P 4c 3.58 .
20 Ni 4c 22 P 4c 7.33 .
20 Ni 4c 23 P 4c 6.50 .
20 Ni 4c 24 P 4c 1.93 .
20 Ni 4c 25 P 4c 4.53 .
20 Ni 4c 26 P 4c 7.36 .
20 Ni 4c 27 P 4c 6.29 .
20 Ni 4c 28 P 4c 1.13 .
20 Ni 4c 29 P 4c 3.77 .
20 Ni 4c 30 P 4c 7.16 .
20 Ni 4c 31 P 4c 6.52 .
20 Ni 4c 32 P 4c 1.43 .
21 P 4c 22 P 4c 6.71 .
21 P 4c 23 P 4c 6.89 .
21 P 4c 24 P 4c 5.23 .
21 P 4c 25 P 4c 2.84 .
21 P 4c 26 P 4c 6.31 .
21 P 4c 27 P 4c 7.81 .
21 P 4c 28 P 4c 2.77 .
21 P 4c 29 P 4c 2.83 .
21 P 4c 30 P 4c 6.27 .
21 P 4c 31 P 4c 7.95 .
21 P 4c 32 P 4c 2.40 .
22 P 4c 23 P 4c 5.23 .
22 P 4c 24 P 4c 6.89 .
22 P 4c 25 P 4c 6.31 .
22 P 4c 26 P 4c 2.84 .
22 P 4c 27 P 4c 2.77 .
22 P 4c 28 P 4c 7.81 .
22 P 4c 29 P 4c 6.27 .
22 P 4c 30 P 4c 2.83 .
22 P 4c 31 P 4c 2.40 .
22 P 4c 32 P 4c 7.95 .
23 P 4c 24 P 4c 6.71 .
23 P 4c 25 P 4c 7.81 .
23 P 4c 26 P 4c 2.77 .
23 P 4c 27 P 4c 2.84 .
23 P 4c 28 P 4c 6.31 .
23 P 4c 29 P 4c 7.95 .
23 P 4c 30 P 4c 2.40 .
23 P 4c 31 P 4c 2.83 .
23 P 4c 32 P 4c 6.27 .
24 P 4c 25 P 4c 2.77 .
24 P 4c 26 P 4c 7.81 .
24 P 4c 27 P 4c 6.31 .
24 P 4c 28 P 4c 2.84 .
24 P 4c 29 P 4c 2.40 .
24 P 4c 30 P 4c 7.95 .
24 P 4c 31 P 4c 6.27 .
24 P 4c 32 P 4c 2.83 .
25 P 4c 26 P 4c 6.56 .
25 P 4c 27 P 4c 7.10 .
25 P 4c 28 P 4c 5.14 .
25 P 4c 29 P 4c 1.40 .
25 P 4c 30 P 4c 6.69 .
25 P 4c 31 P 4c 6.70 .
25 P 4c 32 P 4c 4.76 .
26 P 4c 27 P 4c 5.14 .
26 P 4c 28 P 4c 7.10 .
26 P 4c 29 P 4c 6.69 .
26 P 4c 30 P 4c 1.40 .
26 P 4c 31 P 4c 4.76 .
26 P 4c 32 P 4c 6.70 .
27 P 4c 28 P 4c 6.56 .
27 P 4c 29 P 4c 6.70 .
27 P 4c 30 P 4c 4.76 .
27 P 4c 31 P 4c 1.40 .
27 P 4c 32 P 4c 6.69 .
28 P 4c 29 P 4c 4.76 .
28 P 4c 30 P 4c 6.70 .
28 P 4c 31 P 4c 6.69 .
28 P 4c 32 P 4c 1.40 .
29 P 4c 30 P 4c 7.05 .
29 P 4c 31 P 4c 6.78 .
29 P 4c 32 P 4c 5.03 .
30 P 4c 31 P 4c 5.03 .
30 P 4c 32 P 4c 6.78 .
31 P 4c 32 P 4c 7.05 .
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-541909
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