Material:

Ni5P4

ID:

MMD-1555

Explore database:

Compounds with the same formula: Ni5P4 (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

hexagonal

Space group number

186

Hermann-Mauguin

P6_3mc

Hall

P 6c -2c

Point group

6mm

Structure data:

Normalized formula

Ni5P4

The number of formula units per unit cell

4

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

6.7786

b (Å)

6.7786

c (Å)

10.9778

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

436.845

Density (g/cm3)

6.346

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-475.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ni5P4

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 6c 0.919031 0.459515 0.379830 -0.00 . .
2 Ni 6c 0.459515 0.540485 0.879830 -0.00 . .
3 Ni 6c 0.000000 0.000000 0.199464 -0.00 . .
4 Ni 6c 0.000000 0.000000 0.699464 -0.00 . .
5 Ni 6c 0.540485 0.080969 0.379830 -0.00 . .
6 Ni 6c 0.459515 0.919031 0.879830 -0.00 . .
7 Ni 2a 0.080969 0.540485 0.879830 -0.00 . .
8 Ni 2a 0.540485 0.459515 0.379830 -0.00 . .
9 Ni 6c 0.792967 0.207033 0.737654 0.00 . .
10 Ni 6c 0.585934 0.792967 0.237654 0.00 . .
11 Ni 6c 0.207033 0.414066 0.237654 0.00 . .
12 Ni 6c 0.792967 0.585934 0.737654 0.00 . .
13 Ni 6c 0.414066 0.207033 0.737654 0.00 . .
14 Ni 6c 0.207033 0.792967 0.237654 0.00 . .
15 Ni 6c 0.462934 0.537066 0.589047 -0.00 . .
16 Ni 6c 0.925869 0.462934 0.089047 -0.00 . .
17 Ni 6c 0.537066 0.074131 0.089047 -0.00 . .
18 Ni 6c 0.462934 0.925869 0.589047 -0.00 . .
19 Ni 6c 0.074131 0.537066 0.589047 -0.00 . .
20 Ni 6c 0.537066 0.462934 0.089047 -0.00 . .
21 P 2b 0.666667 0.333333 0.558940 0.00 . .
22 P 2b 0.333333 0.666667 0.058940 0.00 . .
23 P 2a 0.000000 0.000000 0.500191 0.00 . .
24 P 2a 0.000000 0.000000 0.000191 0.00 . .
25 P 6c 0.821008 0.178992 0.942271 0.00 . .
26 P 6c 0.642015 0.821008 0.442271 0.00 . .
27 P 6c 0.178992 0.357985 0.442271 0.00 . .
28 P 6c 0.821008 0.642015 0.942271 0.00 . .
29 P 6c 0.357985 0.178992 0.942271 0.00 . .
30 P 6c 0.178992 0.821008 0.442271 0.00 . .
31 P 6c 0.181912 0.818088 0.731556 0.00 . .
32 P 6c 0.363825 0.181912 0.231556 0.00 . .
33 P 6c 0.818088 0.636175 0.231556 0.00 . .
34 P 6c 0.181912 0.363825 0.731556 0.00 . .
35 P 6c 0.636175 0.818088 0.731556 0.00 . .
36 P 6c 0.818088 0.181912 0.231556 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 6c 2 Ni 6c 6.47 .
1 Ni 6c 3 Ni 6c 3.95 .
1 Ni 6c 4 Ni 6c 4.90 .
1 Ni 6c 5 Ni 6c 2.57 .
1 Ni 6c 6 Ni 6c 6.47 .
1 Ni 6c 7 Ni 2a 5.57 .
1 Ni 6c 8 Ni 2a 2.57 .
1 Ni 6c 9 Ni 6c 4.20 .
1 Ni 6c 10 Ni 6c 4.21 .
1 Ni 6c 11 Ni 6c 2.64 .
1 Ni 6c 12 Ni 6c 4.20 .
1 Ni 6c 13 Ni 6c 4.92 .
1 Ni 6c 14 Ni 6c 2.64 .
1 Ni 6c 15 Ni 6c 4.09 .
1 Ni 6c 16 Ni 6c 3.19 .
1 Ni 6c 17 Ni 6c 4.12 .
1 Ni 6c 18 Ni 6c 4.09 .
1 Ni 6c 19 Ni 6c 2.47 .
1 Ni 6c 20 Ni 6c 4.12 .
1 Ni 6c 21 P 2b 2.46 .
1 Ni 6c 22 P 2b 4.28 .
1 Ni 6c 23 P 2a 3.67 .
1 Ni 6c 24 P 2a 5.39 .
1 Ni 6c 25 P 6c 5.09 .
1 Ni 6c 26 P 6c 3.82 .
1 Ni 6c 27 P 6c 2.29 .
1 Ni 6c 28 P 6c 5.09 .
1 Ni 6c 29 P 6c 5.82 .
1 Ni 6c 30 P 6c 2.29 .
1 Ni 6c 31 P 6c 4.43 .
1 Ni 6c 32 P 6c 3.64 .
1 Ni 6c 33 P 6c 2.32 .
1 Ni 6c 34 P 6c 4.43 .
1 Ni 6c 35 P 6c 5.40 .
1 Ni 6c 36 P 6c 2.32 .
2 Ni 6c 3 Ni 6c 4.90 .
2 Ni 6c 4 Ni 6c 3.95 .
2 Ni 6c 5 Ni 6c 6.47 .
2 Ni 6c 6 Ni 6c 2.57 .
2 Ni 6c 7 Ni 2a 2.57 .
2 Ni 6c 8 Ni 2a 5.57 .
2 Ni 6c 9 Ni 6c 4.21 .
2 Ni 6c 10 Ni 6c 4.20 .
2 Ni 6c 11 Ni 6c 4.20 .
2 Ni 6c 12 Ni 6c 2.64 .
2 Ni 6c 13 Ni 6c 2.64 .
2 Ni 6c 14 Ni 6c 4.92 .
2 Ni 6c 15 Ni 6c 3.19 .
2 Ni 6c 16 Ni 6c 4.09 .
2 Ni 6c 17 Ni 6c 4.09 .
2 Ni 6c 18 Ni 6c 4.12 .
2 Ni 6c 19 Ni 6c 4.12 .
2 Ni 6c 20 Ni 6c 2.47 .
2 Ni 6c 21 P 2b 4.28 .
2 Ni 6c 22 P 2b 2.46 .
2 Ni 6c 23 P 2a 5.39 .
2 Ni 6c 24 P 2a 3.67 .
2 Ni 6c 25 P 6c 3.82 .
2 Ni 6c 26 P 6c 5.09 .
2 Ni 6c 27 P 6c 5.09 .
2 Ni 6c 28 P 6c 2.29 .
2 Ni 6c 29 P 6c 2.29 .
2 Ni 6c 30 P 6c 5.82 .
2 Ni 6c 31 P 6c 3.64 .
2 Ni 6c 32 P 6c 4.43 .
2 Ni 6c 33 P 6c 4.43 .
2 Ni 6c 34 P 6c 2.32 .
2 Ni 6c 35 P 6c 2.32 .
2 Ni 6c 36 P 6c 5.40 .
3 Ni 6c 4 Ni 6c 5.49 .
3 Ni 6c 5 Ni 6c 3.95 .
3 Ni 6c 6 Ni 6c 4.90 .
3 Ni 6c 7 Ni 2a 4.90 .
3 Ni 6c 8 Ni 2a 3.95 .
3 Ni 6c 9 Ni 6c 5.62 .
3 Ni 6c 10 Ni 6c 2.47 .
3 Ni 6c 11 Ni 6c 2.47 .
3 Ni 6c 12 Ni 6c 5.62 .
3 Ni 6c 13 Ni 6c 5.62 .
3 Ni 6c 14 Ni 6c 2.47 .
3 Ni 6c 15 Ni 6c 5.47 .
3 Ni 6c 16 Ni 6c 3.63 .
3 Ni 6c 17 Ni 6c 3.63 .
3 Ni 6c 18 Ni 6c 5.47 .
3 Ni 6c 19 Ni 6c 5.47 .
3 Ni 6c 20 Ni 6c 3.63 .
3 Ni 6c 21 P 2b 5.56 .
3 Ni 6c 22 P 2b 4.21 .
3 Ni 6c 23 P 2a 3.30 .
3 Ni 6c 24 P 2a 2.19 .
3 Ni 6c 25 P 6c 3.52 .
3 Ni 6c 26 P 6c 3.39 .
3 Ni 6c 27 P 6c 3.39 .
3 Ni 6c 28 P 6c 3.52 .
3 Ni 6c 29 P 6c 3.52 .
3 Ni 6c 30 P 6c 3.39 .
3 Ni 6c 31 P 6c 5.56 .
3 Ni 6c 32 P 6c 2.16 .
3 Ni 6c 33 P 6c 2.16 .
3 Ni 6c 34 P 6c 5.56 .
3 Ni 6c 35 P 6c 5.56 .
3 Ni 6c 36 P 6c 2.16 .
4 Ni 6c 5 Ni 6c 4.90 .
4 Ni 6c 6 Ni 6c 3.95 .
4 Ni 6c 7 Ni 2a 3.95 .
4 Ni 6c 8 Ni 2a 4.90 .
4 Ni 6c 9 Ni 6c 2.47 .
4 Ni 6c 10 Ni 6c 5.62 .
4 Ni 6c 11 Ni 6c 5.62 .
4 Ni 6c 12 Ni 6c 2.47 .
4 Ni 6c 13 Ni 6c 2.47 .
4 Ni 6c 14 Ni 6c 5.62 .
4 Ni 6c 15 Ni 6c 3.63 .
4 Ni 6c 16 Ni 6c 5.47 .
4 Ni 6c 17 Ni 6c 5.47 .
4 Ni 6c 18 Ni 6c 3.63 .
4 Ni 6c 19 Ni 6c 3.63 .
4 Ni 6c 20 Ni 6c 5.47 .
4 Ni 6c 21 P 2b 4.21 .
4 Ni 6c 22 P 2b 5.56 .
4 Ni 6c 23 P 2a 2.19 .
4 Ni 6c 24 P 2a 3.30 .
4 Ni 6c 25 P 6c 3.39 .
4 Ni 6c 26 P 6c 3.52 .
4 Ni 6c 27 P 6c 3.52 .
4 Ni 6c 28 P 6c 3.39 .
4 Ni 6c 29 P 6c 3.39 .
4 Ni 6c 30 P 6c 3.52 .
4 Ni 6c 31 P 6c 2.16 .
4 Ni 6c 32 P 6c 5.56 .
4 Ni 6c 33 P 6c 5.56 .
4 Ni 6c 34 P 6c 2.16 .
4 Ni 6c 35 P 6c 2.16 .
4 Ni 6c 36 P 6c 5.56 .
5 Ni 6c 6 Ni 6c 5.57 .
5 Ni 6c 7 Ni 2a 6.47 .
5 Ni 6c 8 Ni 2a 2.57 .
5 Ni 6c 9 Ni 6c 4.20 .
5 Ni 6c 10 Ni 6c 2.64 .
5 Ni 6c 11 Ni 6c 4.21 .
5 Ni 6c 12 Ni 6c 4.92 .
5 Ni 6c 13 Ni 6c 4.20 .
5 Ni 6c 14 Ni 6c 2.64 .
5 Ni 6c 15 Ni 6c 4.09 .
5 Ni 6c 16 Ni 6c 4.12 .
5 Ni 6c 17 Ni 6c 3.19 .
5 Ni 6c 18 Ni 6c 2.47 .
5 Ni 6c 19 Ni 6c 4.09 .
5 Ni 6c 20 Ni 6c 4.12 .
5 Ni 6c 21 P 2b 2.46 .
5 Ni 6c 22 P 2b 4.28 .
5 Ni 6c 23 P 2a 3.67 .
5 Ni 6c 24 P 2a 5.39 .
5 Ni 6c 25 P 6c 5.09 .
5 Ni 6c 26 P 6c 2.29 .
5 Ni 6c 27 P 6c 3.82 .
5 Ni 6c 28 P 6c 5.82 .
5 Ni 6c 29 P 6c 5.09 .
5 Ni 6c 30 P 6c 2.29 .
5 Ni 6c 31 P 6c 4.43 .
5 Ni 6c 32 P 6c 2.32 .
5 Ni 6c 33 P 6c 3.64 .
5 Ni 6c 34 P 6c 5.40 .
5 Ni 6c 35 P 6c 4.43 .
5 Ni 6c 36 P 6c 2.32 .
6 Ni 6c 7 Ni 2a 2.57 .
6 Ni 6c 8 Ni 2a 6.47 .
6 Ni 6c 9 Ni 6c 2.64 .
6 Ni 6c 10 Ni 6c 4.20 .
6 Ni 6c 11 Ni 6c 4.92 .
6 Ni 6c 12 Ni 6c 4.21 .
6 Ni 6c 13 Ni 6c 2.64 .
6 Ni 6c 14 Ni 6c 4.20 .
6 Ni 6c 15 Ni 6c 4.12 .
6 Ni 6c 16 Ni 6c 4.09 .
6 Ni 6c 17 Ni 6c 2.47 .
6 Ni 6c 18 Ni 6c 3.19 .
6 Ni 6c 19 Ni 6c 4.12 .
6 Ni 6c 20 Ni 6c 4.09 .
6 Ni 6c 21 P 2b 4.28 .
6 Ni 6c 22 P 2b 2.46 .
6 Ni 6c 23 P 2a 5.39 .
6 Ni 6c 24 P 2a 3.67 .
6 Ni 6c 25 P 6c 2.29 .
6 Ni 6c 26 P 6c 5.09 .
6 Ni 6c 27 P 6c 5.82 .
6 Ni 6c 28 P 6c 3.82 .
6 Ni 6c 29 P 6c 2.29 .
6 Ni 6c 30 P 6c 5.09 .
6 Ni 6c 31 P 6c 2.32 .
6 Ni 6c 32 P 6c 4.43 .
6 Ni 6c 33 P 6c 5.40 .
6 Ni 6c 34 P 6c 3.64 .
6 Ni 6c 35 P 6c 2.32 .
6 Ni 6c 36 P 6c 4.43 .
7 Ni 2a 8 Ni 2a 6.47 .
7 Ni 2a 9 Ni 6c 2.64 .
7 Ni 2a 10 Ni 6c 4.92 .
7 Ni 2a 11 Ni 6c 4.20 .
7 Ni 2a 12 Ni 6c 2.64 .
7 Ni 2a 13 Ni 6c 4.21 .
7 Ni 2a 14 Ni 6c 4.20 .
7 Ni 2a 15 Ni 6c 4.12 .
7 Ni 2a 16 Ni 6c 2.47 .
7 Ni 2a 17 Ni 6c 4.09 .
7 Ni 2a 18 Ni 6c 4.12 .
7 Ni 2a 19 Ni 6c 3.19 .
7 Ni 2a 20 Ni 6c 4.09 .
7 Ni 2a 21 P 2b 4.28 .
7 Ni 2a 22 P 2b 2.46 .
7 Ni 2a 23 P 2a 5.39 .
7 Ni 2a 24 P 2a 3.67 .
7 Ni 2a 25 P 6c 2.29 .
7 Ni 2a 26 P 6c 5.82 .
7 Ni 2a 27 P 6c 5.09 .
7 Ni 2a 28 P 6c 2.29 .
7 Ni 2a 29 P 6c 3.82 .
7 Ni 2a 30 P 6c 5.09 .
7 Ni 2a 31 P 6c 2.32 .
7 Ni 2a 32 P 6c 5.40 .
7 Ni 2a 33 P 6c 4.43 .
7 Ni 2a 34 P 6c 2.32 .
7 Ni 2a 35 P 6c 3.64 .
7 Ni 2a 36 P 6c 4.43 .
8 Ni 2a 9 Ni 6c 4.92 .
8 Ni 2a 10 Ni 6c 2.64 .
8 Ni 2a 11 Ni 6c 2.64 .
8 Ni 2a 12 Ni 6c 4.20 .
8 Ni 2a 13 Ni 6c 4.20 .
8 Ni 2a 14 Ni 6c 4.21 .
8 Ni 2a 15 Ni 6c 2.47 .
8 Ni 2a 16 Ni 6c 4.12 .
8 Ni 2a 17 Ni 6c 4.12 .
8 Ni 2a 18 Ni 6c 4.09 .
8 Ni 2a 19 Ni 6c 4.09 .
8 Ni 2a 20 Ni 6c 3.19 .
8 Ni 2a 21 P 2b 2.46 .
8 Ni 2a 22 P 2b 4.28 .
8 Ni 2a 23 P 2a 3.67 .
8 Ni 2a 24 P 2a 5.39 .
8 Ni 2a 25 P 6c 5.82 .
8 Ni 2a 26 P 6c 2.29 .
8 Ni 2a 27 P 6c 2.29 .
8 Ni 2a 28 P 6c 5.09 .
8 Ni 2a 29 P 6c 5.09 .
8 Ni 2a 30 P 6c 3.82 .
8 Ni 2a 31 P 6c 5.40 .
8 Ni 2a 32 P 6c 2.32 .
8 Ni 2a 33 P 6c 2.32 .
8 Ni 2a 34 P 6c 4.43 .
8 Ni 2a 35 P 6c 4.43 .
8 Ni 2a 36 P 6c 3.64 .
9 Ni 6c 10 Ni 6c 6.00 .
9 Ni 6c 11 Ni 6c 6.00 .
9 Ni 6c 12 Ni 6c 2.57 .
9 Ni 6c 13 Ni 6c 2.57 .
9 Ni 6c 14 Ni 6c 6.53 .
9 Ni 6c 15 Ni 6c 4.20 .
9 Ni 6c 16 Ni 6c 4.14 .
9 Ni 6c 17 Ni 6c 4.14 .
9 Ni 6c 18 Ni 6c 2.65 .
9 Ni 6c 19 Ni 6c 2.65 .
9 Ni 6c 20 Ni 6c 4.89 .
9 Ni 6c 21 P 2b 2.46 .
9 Ni 6c 22 P 2b 4.91 .
9 Ni 6c 23 P 2a 3.56 .
9 Ni 6c 24 P 2a 3.77 .
9 Ni 6c 25 P 6c 2.27 .
9 Ni 6c 26 P 6c 3.97 .
9 Ni 6c 27 P 6c 3.97 .
9 Ni 6c 28 P 6c 3.64 .
9 Ni 6c 29 P 6c 3.64 .
9 Ni 6c 30 P 6c 4.88 .
9 Ni 6c 31 P 6c 3.63 .
9 Ni 6c 32 P 6c 6.12 .
9 Ni 6c 33 P 6c 6.12 .
9 Ni 6c 34 P 6c 2.30 .
9 Ni 6c 35 P 6c 2.30 .
9 Ni 6c 36 P 6c 5.43 .
10 Ni 6c 11 Ni 6c 2.57 .
10 Ni 6c 12 Ni 6c 6.00 .
10 Ni 6c 13 Ni 6c 6.53 .
10 Ni 6c 14 Ni 6c 2.57 .
10 Ni 6c 15 Ni 6c 4.14 .
10 Ni 6c 16 Ni 6c 4.20 .
10 Ni 6c 17 Ni 6c 2.65 .
10 Ni 6c 18 Ni 6c 4.14 .
10 Ni 6c 19 Ni 6c 4.89 .
10 Ni 6c 20 Ni 6c 2.65 .
10 Ni 6c 21 P 2b 4.91 .
10 Ni 6c 22 P 2b 2.46 .
10 Ni 6c 23 P 2a 3.77 .
10 Ni 6c 24 P 2a 3.56 .
10 Ni 6c 25 P 6c 3.97 .
10 Ni 6c 26 P 6c 2.27 .
10 Ni 6c 27 P 6c 3.64 .
10 Ni 6c 28 P 6c 3.97 .
10 Ni 6c 29 P 6c 4.88 .
10 Ni 6c 30 P 6c 3.64 .
10 Ni 6c 31 P 6c 6.12 .
10 Ni 6c 32 P 6c 3.63 .
10 Ni 6c 33 P 6c 2.30 .
10 Ni 6c 34 P 6c 6.12 .
10 Ni 6c 35 P 6c 5.43 .
10 Ni 6c 36 P 6c 2.30 .
11 Ni 6c 12 Ni 6c 6.53 .
11 Ni 6c 13 Ni 6c 6.00 .
11 Ni 6c 14 Ni 6c 2.57 .
11 Ni 6c 15 Ni 6c 4.14 .
11 Ni 6c 16 Ni 6c 2.65 .
11 Ni 6c 17 Ni 6c 4.20 .
11 Ni 6c 18 Ni 6c 4.89 .
11 Ni 6c 19 Ni 6c 4.14 .
11 Ni 6c 20 Ni 6c 2.65 .
11 Ni 6c 21 P 2b 4.91 .
11 Ni 6c 22 P 2b 2.46 .
11 Ni 6c 23 P 2a 3.77 .
11 Ni 6c 24 P 2a 3.56 .
11 Ni 6c 25 P 6c 3.97 .
11 Ni 6c 26 P 6c 3.64 .
11 Ni 6c 27 P 6c 2.27 .
11 Ni 6c 28 P 6c 4.88 .
11 Ni 6c 29 P 6c 3.97 .
11 Ni 6c 30 P 6c 3.64 .
11 Ni 6c 31 P 6c 6.12 .
11 Ni 6c 32 P 6c 2.30 .
11 Ni 6c 33 P 6c 3.63 .
11 Ni 6c 34 P 6c 5.43 .
11 Ni 6c 35 P 6c 6.12 .
11 Ni 6c 36 P 6c 2.30 .
12 Ni 6c 13 Ni 6c 2.57 .
12 Ni 6c 14 Ni 6c 6.00 .
12 Ni 6c 15 Ni 6c 2.65 .
12 Ni 6c 16 Ni 6c 4.14 .
12 Ni 6c 17 Ni 6c 4.89 .
12 Ni 6c 18 Ni 6c 4.20 .
12 Ni 6c 19 Ni 6c 2.65 .
12 Ni 6c 20 Ni 6c 4.14 .
12 Ni 6c 21 P 2b 2.46 .
12 Ni 6c 22 P 2b 4.91 .
12 Ni 6c 23 P 2a 3.56 .
12 Ni 6c 24 P 2a 3.77 .
12 Ni 6c 25 P 6c 3.64 .
12 Ni 6c 26 P 6c 3.97 .
12 Ni 6c 27 P 6c 4.88 .
12 Ni 6c 28 P 6c 2.27 .
12 Ni 6c 29 P 6c 3.64 .
12 Ni 6c 30 P 6c 3.97 .
12 Ni 6c 31 P 6c 2.30 .
12 Ni 6c 32 P 6c 6.12 .
12 Ni 6c 33 P 6c 5.43 .
12 Ni 6c 34 P 6c 3.63 .
12 Ni 6c 35 P 6c 2.30 .
12 Ni 6c 36 P 6c 6.12 .
13 Ni 6c 14 Ni 6c 6.00 .
13 Ni 6c 15 Ni 6c 2.65 .
13 Ni 6c 16 Ni 6c 4.89 .
13 Ni 6c 17 Ni 6c 4.14 .
13 Ni 6c 18 Ni 6c 2.65 .
13 Ni 6c 19 Ni 6c 4.20 .
13 Ni 6c 20 Ni 6c 4.14 .
13 Ni 6c 21 P 2b 2.46 .
13 Ni 6c 22 P 2b 4.91 .
13 Ni 6c 23 P 2a 3.56 .
13 Ni 6c 24 P 2a 3.77 .
13 Ni 6c 25 P 6c 3.64 .
13 Ni 6c 26 P 6c 4.88 .
13 Ni 6c 27 P 6c 3.97 .
13 Ni 6c 28 P 6c 3.64 .
13 Ni 6c 29 P 6c 2.27 .
13 Ni 6c 30 P 6c 3.97 .
13 Ni 6c 31 P 6c 2.30 .
13 Ni 6c 32 P 6c 5.43 .
13 Ni 6c 33 P 6c 6.12 .
13 Ni 6c 34 P 6c 2.30 .
13 Ni 6c 35 P 6c 3.63 .
13 Ni 6c 36 P 6c 6.12 .
14 Ni 6c 15 Ni 6c 4.89 .
14 Ni 6c 16 Ni 6c 2.65 .
14 Ni 6c 17 Ni 6c 2.65 .
14 Ni 6c 18 Ni 6c 4.14 .
14 Ni 6c 19 Ni 6c 4.14 .
14 Ni 6c 20 Ni 6c 4.20 .
14 Ni 6c 21 P 2b 4.91 .
14 Ni 6c 22 P 2b 2.46 .
14 Ni 6c 23 P 2a 3.77 .
14 Ni 6c 24 P 2a 3.56 .
14 Ni 6c 25 P 6c 4.88 .
14 Ni 6c 26 P 6c 3.64 .
14 Ni 6c 27 P 6c 3.64 .
14 Ni 6c 28 P 6c 3.97 .
14 Ni 6c 29 P 6c 3.97 .
14 Ni 6c 30 P 6c 2.27 .
14 Ni 6c 31 P 6c 5.43 .
14 Ni 6c 32 P 6c 2.30 .
14 Ni 6c 33 P 6c 2.30 .
14 Ni 6c 34 P 6c 6.12 .
14 Ni 6c 35 P 6c 6.12 .
14 Ni 6c 36 P 6c 3.63 .
15 Ni 6c 16 Ni 6c 6.47 .
15 Ni 6c 17 Ni 6c 6.47 .
15 Ni 6c 18 Ni 6c 2.64 .
15 Ni 6c 19 Ni 6c 2.64 .
15 Ni 6c 20 Ni 6c 5.56 .
15 Ni 6c 21 P 2b 2.41 .
15 Ni 6c 22 P 2b 5.38 .
15 Ni 6c 23 P 2a 3.55 .
15 Ni 6c 24 P 2a 5.66 .
15 Ni 6c 25 P 6c 5.41 .
15 Ni 6c 26 P 6c 2.33 .
15 Ni 6c 27 P 6c 2.33 .
15 Ni 6c 28 P 6c 4.44 .
15 Ni 6c 29 P 6c 4.44 .
15 Ni 6c 30 P 6c 3.70 .
15 Ni 6c 31 P 6c 3.65 .
15 Ni 6c 32 P 6c 4.48 .
15 Ni 6c 33 P 6c 4.48 .
15 Ni 6c 34 P 6c 2.28 .
15 Ni 6c 35 P 6c 2.28 .
15 Ni 6c 36 P 6c 5.46 .
16 Ni 6c 17 Ni 6c 2.64 .
16 Ni 6c 18 Ni 6c 6.47 .
16 Ni 6c 19 Ni 6c 5.56 .
16 Ni 6c 20 Ni 6c 2.64 .
16 Ni 6c 21 P 2b 5.38 .
16 Ni 6c 22 P 2b 2.41 .
16 Ni 6c 23 P 2a 5.66 .
16 Ni 6c 24 P 2a 3.55 .
16 Ni 6c 25 P 6c 2.33 .
16 Ni 6c 26 P 6c 5.41 .
16 Ni 6c 27 P 6c 4.44 .
16 Ni 6c 28 P 6c 2.33 .
16 Ni 6c 29 P 6c 3.70 .
16 Ni 6c 30 P 6c 4.44 .
16 Ni 6c 31 P 6c 4.48 .
16 Ni 6c 32 P 6c 3.65 .
16 Ni 6c 33 P 6c 2.28 .
16 Ni 6c 34 P 6c 4.48 .
16 Ni 6c 35 P 6c 5.46 .
16 Ni 6c 36 P 6c 2.28 .
17 Ni 6c 18 Ni 6c 5.56 .
17 Ni 6c 19 Ni 6c 6.47 .
17 Ni 6c 20 Ni 6c 2.64 .
17 Ni 6c 21 P 2b 5.38 .
17 Ni 6c 22 P 2b 2.41 .
17 Ni 6c 23 P 2a 5.66 .
17 Ni 6c 24 P 2a 3.55 .
17 Ni 6c 25 P 6c 2.33 .
17 Ni 6c 26 P 6c 4.44 .
17 Ni 6c 27 P 6c 5.41 .
17 Ni 6c 28 P 6c 3.70 .
17 Ni 6c 29 P 6c 2.33 .
17 Ni 6c 30 P 6c 4.44 .
17 Ni 6c 31 P 6c 4.48 .
17 Ni 6c 32 P 6c 2.28 .
17 Ni 6c 33 P 6c 3.65 .
17 Ni 6c 34 P 6c 5.46 .
17 Ni 6c 35 P 6c 4.48 .
17 Ni 6c 36 P 6c 2.28 .
18 Ni 6c 19 Ni 6c 2.64 .
18 Ni 6c 20 Ni 6c 6.47 .
18 Ni 6c 21 P 2b 2.41 .
18 Ni 6c 22 P 2b 5.38 .
18 Ni 6c 23 P 2a 3.55 .
18 Ni 6c 24 P 2a 5.66 .
18 Ni 6c 25 P 6c 4.44 .
18 Ni 6c 26 P 6c 2.33 .
18 Ni 6c 27 P 6c 3.70 .
18 Ni 6c 28 P 6c 5.41 .
18 Ni 6c 29 P 6c 4.44 .
18 Ni 6c 30 P 6c 2.33 .
18 Ni 6c 31 P 6c 2.28 .
18 Ni 6c 32 P 6c 4.48 .
18 Ni 6c 33 P 6c 5.46 .
18 Ni 6c 34 P 6c 3.65 .
18 Ni 6c 35 P 6c 2.28 .
18 Ni 6c 36 P 6c 4.48 .
19 Ni 6c 20 Ni 6c 6.47 .
19 Ni 6c 21 P 2b 2.41 .
19 Ni 6c 22 P 2b 5.38 .
19 Ni 6c 23 P 2a 3.55 .
19 Ni 6c 24 P 2a 5.66 .
19 Ni 6c 25 P 6c 4.44 .
19 Ni 6c 26 P 6c 3.70 .
19 Ni 6c 27 P 6c 2.33 .
19 Ni 6c 28 P 6c 4.44 .
19 Ni 6c 29 P 6c 5.41 .
19 Ni 6c 30 P 6c 2.33 .
19 Ni 6c 31 P 6c 2.28 .
19 Ni 6c 32 P 6c 5.46 .
19 Ni 6c 33 P 6c 4.48 .
19 Ni 6c 34 P 6c 2.28 .
19 Ni 6c 35 P 6c 3.65 .
19 Ni 6c 36 P 6c 4.48 .
20 Ni 6c 21 P 2b 5.38 .
20 Ni 6c 22 P 2b 2.41 .
20 Ni 6c 23 P 2a 5.66 .
20 Ni 6c 24 P 2a 3.55 .
20 Ni 6c 25 P 6c 3.70 .
20 Ni 6c 26 P 6c 4.44 .
20 Ni 6c 27 P 6c 4.44 .
20 Ni 6c 28 P 6c 2.33 .
20 Ni 6c 29 P 6c 2.33 .
20 Ni 6c 30 P 6c 5.41 .
20 Ni 6c 31 P 6c 5.46 .
20 Ni 6c 32 P 6c 2.28 .
20 Ni 6c 33 P 6c 2.28 .
20 Ni 6c 34 P 6c 4.48 .
20 Ni 6c 35 P 6c 4.48 .
20 Ni 6c 36 P 6c 3.65 .
21 P 2b 22 P 2b 6.74 .
21 P 2b 23 P 2a 3.97 .
21 P 2b 24 P 2a 6.23 .
21 P 2b 25 P 6c 4.58 .
21 P 2b 26 P 6c 3.63 .
21 P 2b 27 P 6c 3.63 .
21 P 2b 28 P 6c 4.58 .
21 P 2b 29 P 6c 4.58 .
21 P 2b 30 P 6c 3.63 .
21 P 2b 31 P 6c 3.89 .
21 P 2b 32 P 6c 4.01 .
21 P 2b 33 P 6c 4.01 .
21 P 2b 34 P 6c 3.89 .
21 P 2b 35 P 6c 3.89 .
21 P 2b 36 P 6c 4.01 .
22 P 2b 23 P 2a 6.23 .
22 P 2b 24 P 2a 3.97 .
22 P 2b 25 P 6c 3.63 .
22 P 2b 26 P 6c 4.58 .
22 P 2b 27 P 6c 4.58 .
22 P 2b 28 P 6c 3.63 .
22 P 2b 29 P 6c 3.63 .
22 P 2b 30 P 6c 4.58 .
22 P 2b 31 P 6c 4.01 .
22 P 2b 32 P 6c 3.89 .
22 P 2b 33 P 6c 3.89 .
22 P 2b 34 P 6c 4.01 .
22 P 2b 35 P 6c 4.01 .
22 P 2b 36 P 6c 3.89 .
23 P 2a 24 P 2a 5.49 .
23 P 2a 25 P 6c 5.29 .
23 P 2a 26 P 6c 2.20 .
23 P 2a 27 P 6c 2.20 .
23 P 2a 28 P 6c 5.29 .
23 P 2a 29 P 6c 5.29 .
23 P 2a 30 P 6c 2.20 .
23 P 2a 31 P 6c 3.32 .
23 P 2a 32 P 6c 3.64 .
23 P 2a 33 P 6c 3.64 .
23 P 2a 34 P 6c 3.32 .
23 P 2a 35 P 6c 3.32 .
23 P 2a 36 P 6c 3.64 .
24 P 2a 25 P 6c 2.20 .
24 P 2a 26 P 6c 5.29 .
24 P 2a 27 P 6c 5.29 .
24 P 2a 28 P 6c 2.20 .
24 P 2a 29 P 6c 2.20 .
24 P 2a 30 P 6c 5.29 .
24 P 2a 31 P 6c 3.64 .
24 P 2a 32 P 6c 3.32 .
24 P 2a 33 P 6c 3.32 .
24 P 2a 34 P 6c 3.64 .
24 P 2a 35 P 6c 3.64 .
24 P 2a 36 P 6c 3.32 .
25 P 6c 26 P 6c 5.88 .
25 P 6c 27 P 6c 5.88 .
25 P 6c 28 P 6c 3.14 .
25 P 6c 29 P 6c 3.14 .
25 P 6c 30 P 6c 6.66 .
25 P 6c 31 P 6c 4.42 .
25 P 6c 32 P 6c 4.44 .
25 P 6c 33 P 6c 4.44 .
25 P 6c 34 P 6c 3.14 .
25 P 6c 35 P 6c 3.14 .
25 P 6c 36 P 6c 3.18 .
26 P 6c 27 P 6c 3.14 .
26 P 6c 28 P 6c 5.88 .
26 P 6c 29 P 6c 6.66 .
26 P 6c 30 P 6c 3.14 .
26 P 6c 31 P 6c 4.44 .
26 P 6c 32 P 6c 4.42 .
26 P 6c 33 P 6c 3.14 .
26 P 6c 34 P 6c 4.44 .
26 P 6c 35 P 6c 3.18 .
26 P 6c 36 P 6c 3.14 .
27 P 6c 28 P 6c 6.66 .
27 P 6c 29 P 6c 5.88 .
27 P 6c 30 P 6c 3.14 .
27 P 6c 31 P 6c 4.44 .
27 P 6c 32 P 6c 3.14 .
27 P 6c 33 P 6c 4.42 .
27 P 6c 34 P 6c 3.18 .
27 P 6c 35 P 6c 4.44 .
27 P 6c 36 P 6c 3.14 .
28 P 6c 29 P 6c 3.14 .
28 P 6c 30 P 6c 5.88 .
28 P 6c 31 P 6c 3.14 .
28 P 6c 32 P 6c 4.44 .
28 P 6c 33 P 6c 3.18 .
28 P 6c 34 P 6c 4.42 .
28 P 6c 35 P 6c 3.14 .
28 P 6c 36 P 6c 4.44 .
29 P 6c 30 P 6c 5.88 .
29 P 6c 31 P 6c 3.14 .
29 P 6c 32 P 6c 3.18 .
29 P 6c 33 P 6c 4.44 .
29 P 6c 34 P 6c 3.14 .
29 P 6c 35 P 6c 4.42 .
29 P 6c 36 P 6c 4.44 .
30 P 6c 31 P 6c 3.18 .
30 P 6c 32 P 6c 3.14 .
30 P 6c 33 P 6c 3.14 .
30 P 6c 34 P 6c 4.44 .
30 P 6c 35 P 6c 4.44 .
30 P 6c 36 P 6c 4.42 .
31 P 6c 32 P 6c 5.89 .
31 P 6c 33 P 6c 5.89 .
31 P 6c 34 P 6c 3.08 .
31 P 6c 35 P 6c 3.08 .
31 P 6c 36 P 6c 6.65 .
32 P 6c 33 P 6c 3.08 .
32 P 6c 34 P 6c 5.89 .
32 P 6c 35 P 6c 6.65 .
32 P 6c 36 P 6c 3.08 .
33 P 6c 34 P 6c 6.65 .
33 P 6c 35 P 6c 5.89 .
33 P 6c 36 P 6c 3.08 .
34 P 6c 35 P 6c 3.08 .
34 P 6c 36 P 6c 5.89 .
35 P 6c 36 P 6c 5.89 .
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-1920
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