Material:

Ni4CN4

ID:

MMD-3345

Explore database:

Compounds with the same formula: Ni4CN4 (1 entry found)
Compounds with the same elements: Ni-C-N (8 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

Ni4CN4

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

9

Structure search

MP

Lattice parameters:

a (Å)

9.0469

b (Å)

2.7738

c (Å)

15.1912

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

381.216

Density (g/cm3)

5.276

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

333.5 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: Ni4CN4

1 entry found

Compounds with the same elements: Ni-C-N

8 entries found

Binary compounds in Ni-C system

1 entry found

Binary compounds in Ni-N system

10 entries found

Binary compounds in C-N system

No 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 4c 0.250000 0.039335 0.155985 -0.00 . .
2 Ni 4c 0.250000 0.539335 0.344015 -0.00 . .
3 Ni 4c 0.750000 0.960665 0.844015 -0.00 . .
4 Ni 4c 0.750000 0.460665 0.655985 -0.00 . .
5 Ni 4c 0.250000 0.856426 0.034273 -0.00 . .
6 Ni 4c 0.250000 0.356426 0.465727 -0.00 . .
7 Ni 4c 0.750000 0.143574 0.965727 -0.00 . .
8 Ni 4c 0.750000 0.643574 0.534273 -0.00 . .
9 Ni 4c 0.250000 0.446270 0.813049 -0.00 . .
10 Ni 4c 0.250000 0.946270 0.686951 -0.00 . .
11 Ni 4c 0.750000 0.553730 0.186951 -0.00 . .
12 Ni 4c 0.750000 0.053730 0.313049 -0.00 . .
13 Ni 4c 0.250000 0.188365 0.784130 0.00 . .
14 Ni 4c 0.250000 0.688365 0.715870 0.00 . .
15 Ni 4c 0.750000 0.811635 0.215870 0.00 . .
16 Ni 4c 0.750000 0.311635 0.284130 0.00 . .
17 C 4c 0.250000 0.332684 0.083453 -0.00 . .
18 C 4c 0.250000 0.832684 0.416547 -0.00 . .
19 C 4c 0.750000 0.667316 0.916547 -0.00 . .
20 C 4c 0.750000 0.167316 0.583453 -0.00 . .
21 N 4c 0.250000 0.665937 0.243353 0.00 . .
22 N 4c 0.250000 0.165937 0.256647 0.00 . .
23 N 4c 0.750000 0.334063 0.756647 0.00 . .
24 N 4c 0.750000 0.834063 0.743353 0.00 . .
25 N 4c 0.250000 0.093132 0.888887 -0.00 . .
26 N 4c 0.250000 0.593132 0.611113 -0.00 . .
27 N 4c 0.750000 0.906868 0.111113 -0.00 . .
28 N 4c 0.750000 0.406868 0.388887 -0.00 . .
29 N 4c 0.250000 0.204603 0.052678 -0.00 . .
30 N 4c 0.250000 0.704603 0.447322 -0.00 . .
31 N 4c 0.750000 0.795397 0.947322 -0.00 . .
32 N 4c 0.750000 0.295397 0.552678 -0.00 . .
33 N 4c 0.250000 0.452005 0.120305 -0.00 . .
34 N 4c 0.250000 0.952005 0.379695 -0.00 . .
35 N 4c 0.750000 0.547995 0.879695 -0.00 . .
36 N 4c 0.750000 0.047995 0.620305 -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 4c 2 Ni 4c 3.18 .
1 Ni 4c 3 Ni 4c 6.56 .
1 Ni 4c 4 Ni 4c 8.92 .
1 Ni 4c 5 Ni 4c 1.92 .
1 Ni 4c 6 Ni 4c 4.79 .
1 Ni 4c 7 Ni 4c 5.38 .
1 Ni 4c 8 Ni 4c 7.40 .
1 Ni 4c 9 Ni 4c 5.33 .
1 Ni 4c 10 Ni 4c 7.13 .
1 Ni 4c 11 Ni 4c 4.74 .
1 Ni 4c 12 Ni 4c 5.11 .
1 Ni 4c 13 Ni 4c 5.66 .
1 Ni 4c 14 Ni 4c 6.76 .
1 Ni 4c 15 Ni 4c 4.66 .
1 Ni 4c 16 Ni 4c 4.98 .
1 Ni 4c 17 C 4c 1.37 .
1 Ni 4c 18 C 4c 4.00 .
1 Ni 4c 19 C 4c 5.90 .
1 Ni 4c 20 C 4c 7.92 .
1 Ni 4c 21 N 4c 1.68 .
1 Ni 4c 22 N 4c 1.57 .
1 Ni 4c 23 N 4c 7.61 .
1 Ni 4c 24 N 4c 7.75 .
1 Ni 4c 25 N 4c 4.06 .
1 Ni 4c 26 N 4c 7.02 .
1 Ni 4c 27 N 4c 4.59 .
1 Ni 4c 28 N 4c 5.83 .
1 Ni 4c 29 N 4c 1.63 .
1 Ni 4c 30 N 4c 4.52 .
1 Ni 4c 31 N 4c 5.56 .
1 Ni 4c 32 N 4c 7.57 .
1 Ni 4c 33 N 4c 1.27 .
1 Ni 4c 34 N 4c 3.41 .
1 Ni 4c 35 N 4c 6.32 .
1 Ni 4c 36 N 4c 8.38 .
2 Ni 4c 3 Ni 4c 8.92 .
2 Ni 4c 4 Ni 4c 6.56 .
2 Ni 4c 5 Ni 4c 4.79 .
2 Ni 4c 6 Ni 4c 1.92 .
2 Ni 4c 7 Ni 4c 7.40 .
2 Ni 4c 8 Ni 4c 5.38 .
2 Ni 4c 9 Ni 4c 7.13 .
2 Ni 4c 10 Ni 4c 5.33 .
2 Ni 4c 11 Ni 4c 5.11 .
2 Ni 4c 12 Ni 4c 4.74 .
2 Ni 4c 13 Ni 4c 6.76 .
2 Ni 4c 14 Ni 4c 5.66 .
2 Ni 4c 15 Ni 4c 4.98 .
2 Ni 4c 16 Ni 4c 4.66 .
2 Ni 4c 17 C 4c 4.00 .
2 Ni 4c 18 C 4c 1.37 .
2 Ni 4c 19 C 4c 7.92 .
2 Ni 4c 20 C 4c 5.90 .
2 Ni 4c 21 N 4c 1.57 .
2 Ni 4c 22 N 4c 1.68 .
2 Ni 4c 23 N 4c 7.75 .
2 Ni 4c 24 N 4c 7.61 .
2 Ni 4c 25 N 4c 7.02 .
2 Ni 4c 26 N 4c 4.06 .
2 Ni 4c 27 N 4c 5.83 .
2 Ni 4c 28 N 4c 4.59 .
2 Ni 4c 29 N 4c 4.52 .
2 Ni 4c 30 N 4c 1.63 .
2 Ni 4c 31 N 4c 7.57 .
2 Ni 4c 32 N 4c 5.56 .
2 Ni 4c 33 N 4c 3.41 .
2 Ni 4c 34 N 4c 1.27 .
2 Ni 4c 35 N 4c 8.38 .
2 Ni 4c 36 N 4c 6.32 .
3 Ni 4c 4 Ni 4c 3.18 .
3 Ni 4c 5 Ni 4c 5.38 .
3 Ni 4c 6 Ni 4c 7.40 .
3 Ni 4c 7 Ni 4c 1.92 .
3 Ni 4c 8 Ni 4c 4.79 .
3 Ni 4c 9 Ni 4c 4.74 .
3 Ni 4c 10 Ni 4c 5.11 .
3 Ni 4c 11 Ni 4c 5.33 .
3 Ni 4c 12 Ni 4c 7.13 .
3 Ni 4c 13 Ni 4c 4.66 .
3 Ni 4c 14 Ni 4c 4.98 .
3 Ni 4c 15 Ni 4c 5.66 .
3 Ni 4c 16 Ni 4c 6.76 .
3 Ni 4c 17 C 4c 5.90 .
3 Ni 4c 18 C 4c 7.92 .
3 Ni 4c 19 C 4c 1.37 .
3 Ni 4c 20 C 4c 4.00 .
3 Ni 4c 21 N 4c 7.61 .
3 Ni 4c 22 N 4c 7.75 .
3 Ni 4c 23 N 4c 1.68 .
3 Ni 4c 24 N 4c 1.57 .
3 Ni 4c 25 N 4c 4.59 .
3 Ni 4c 26 N 4c 5.83 .
3 Ni 4c 27 N 4c 4.06 .
3 Ni 4c 28 N 4c 7.02 .
3 Ni 4c 29 N 4c 5.56 .
3 Ni 4c 30 N 4c 7.57 .
3 Ni 4c 31 N 4c 1.63 .
3 Ni 4c 32 N 4c 4.52 .
3 Ni 4c 33 N 4c 6.32 .
3 Ni 4c 34 N 4c 8.38 .
3 Ni 4c 35 N 4c 1.27 .
3 Ni 4c 36 N 4c 3.41 .
4 Ni 4c 5 Ni 4c 7.40 .
4 Ni 4c 6 Ni 4c 5.38 .
4 Ni 4c 7 Ni 4c 4.79 .
4 Ni 4c 8 Ni 4c 1.92 .
4 Ni 4c 9 Ni 4c 5.11 .
4 Ni 4c 10 Ni 4c 4.74 .
4 Ni 4c 11 Ni 4c 7.13 .
4 Ni 4c 12 Ni 4c 5.33 .
4 Ni 4c 13 Ni 4c 4.98 .
4 Ni 4c 14 Ni 4c 4.66 .
4 Ni 4c 15 Ni 4c 6.76 .
4 Ni 4c 16 Ni 4c 5.66 .
4 Ni 4c 17 C 4c 7.92 .
4 Ni 4c 18 C 4c 5.90 .
4 Ni 4c 19 C 4c 4.00 .
4 Ni 4c 20 C 4c 1.37 .
4 Ni 4c 21 N 4c 7.75 .
4 Ni 4c 22 N 4c 7.61 .
4 Ni 4c 23 N 4c 1.57 .
4 Ni 4c 24 N 4c 1.68 .
4 Ni 4c 25 N 4c 5.83 .
4 Ni 4c 26 N 4c 4.59 .
4 Ni 4c 27 N 4c 7.02 .
4 Ni 4c 28 N 4c 4.06 .
4 Ni 4c 29 N 4c 7.57 .
4 Ni 4c 30 N 4c 5.56 .
4 Ni 4c 31 N 4c 4.52 .
4 Ni 4c 32 N 4c 1.63 .
4 Ni 4c 33 N 4c 8.38 .
4 Ni 4c 34 N 4c 6.32 .
4 Ni 4c 35 N 4c 3.41 .
4 Ni 4c 36 N 4c 1.27 .
5 Ni 4c 6 Ni 4c 6.70 .
5 Ni 4c 7 Ni 4c 4.71 .
5 Ni 4c 8 Ni 4c 8.86 .
5 Ni 4c 9 Ni 4c 3.55 .
5 Ni 4c 10 Ni 4c 5.28 .
5 Ni 4c 11 Ni 4c 5.15 .
5 Ni 4c 12 Ni 4c 6.22 .
5 Ni 4c 13 Ni 4c 3.91 .
5 Ni 4c 14 Ni 4c 4.86 .
5 Ni 4c 15 Ni 4c 5.30 .
5 Ni 4c 16 Ni 4c 6.04 .
5 Ni 4c 17 C 4c 1.52 .
5 Ni 4c 18 C 4c 5.81 .
5 Ni 4c 19 C 4c 4.89 .
5 Ni 4c 20 C 4c 8.25 .
5 Ni 4c 21 N 4c 3.22 .
5 Ni 4c 22 N 4c 3.49 .
5 Ni 4c 23 N 4c 6.32 .
5 Ni 4c 24 N 4c 6.32 .
5 Ni 4c 25 N 4c 2.30 .
5 Ni 4c 26 N 4c 6.47 .
5 Ni 4c 27 N 4c 4.67 .
5 Ni 4c 28 N 4c 7.14 .
5 Ni 4c 29 N 4c 1.01 .
5 Ni 4c 30 N 4c 6.29 .
5 Ni 4c 31 N 4c 4.72 .
5 Ni 4c 32 N 4c 8.69 .
5 Ni 4c 33 N 4c 1.72 .
5 Ni 4c 34 N 4c 5.25 .
5 Ni 4c 35 N 4c 5.17 .
5 Ni 4c 36 N 4c 7.76 .
6 Ni 4c 7 Ni 4c 8.86 .
6 Ni 4c 8 Ni 4c 4.71 .
6 Ni 4c 9 Ni 4c 5.28 .
6 Ni 4c 10 Ni 4c 3.55 .
6 Ni 4c 11 Ni 4c 6.22 .
6 Ni 4c 12 Ni 4c 5.15 .
6 Ni 4c 13 Ni 4c 4.86 .
6 Ni 4c 14 Ni 4c 3.91 .
6 Ni 4c 15 Ni 4c 6.04 .
6 Ni 4c 16 Ni 4c 5.30 .
6 Ni 4c 17 C 4c 5.81 .
6 Ni 4c 18 C 4c 1.52 .
6 Ni 4c 19 C 4c 8.25 .
6 Ni 4c 20 C 4c 4.89 .
6 Ni 4c 21 N 4c 3.49 .
6 Ni 4c 22 N 4c 3.22 .
6 Ni 4c 23 N 4c 6.32 .
6 Ni 4c 24 N 4c 6.32 .
6 Ni 4c 25 N 4c 6.47 .
6 Ni 4c 26 N 4c 2.30 .
6 Ni 4c 27 N 4c 7.14 .
6 Ni 4c 28 N 4c 4.67 .
6 Ni 4c 29 N 4c 6.29 .
6 Ni 4c 30 N 4c 1.01 .
6 Ni 4c 31 N 4c 8.69 .
6 Ni 4c 32 N 4c 4.72 .
6 Ni 4c 33 N 4c 5.25 .
6 Ni 4c 34 N 4c 1.72 .
6 Ni 4c 35 N 4c 7.76 .
6 Ni 4c 36 N 4c 5.17 .
7 Ni 4c 8 Ni 4c 6.70 .
7 Ni 4c 9 Ni 4c 5.15 .
7 Ni 4c 10 Ni 4c 6.22 .
7 Ni 4c 11 Ni 4c 3.55 .
7 Ni 4c 12 Ni 4c 5.28 .
7 Ni 4c 13 Ni 4c 5.30 .
7 Ni 4c 14 Ni 4c 6.04 .
7 Ni 4c 15 Ni 4c 3.91 .
7 Ni 4c 16 Ni 4c 4.86 .
7 Ni 4c 17 C 4c 4.89 .
7 Ni 4c 18 C 4c 8.25 .
7 Ni 4c 19 C 4c 1.52 .
7 Ni 4c 20 C 4c 5.81 .
7 Ni 4c 21 N 4c 6.32 .
7 Ni 4c 22 N 4c 6.32 .
7 Ni 4c 23 N 4c 3.22 .
7 Ni 4c 24 N 4c 3.49 .
7 Ni 4c 25 N 4c 4.67 .
7 Ni 4c 26 N 4c 7.14 .
7 Ni 4c 27 N 4c 2.30 .
7 Ni 4c 28 N 4c 6.47 .
7 Ni 4c 29 N 4c 4.72 .
7 Ni 4c 30 N 4c 8.69 .
7 Ni 4c 31 N 4c 1.01 .
7 Ni 4c 32 N 4c 6.29 .
7 Ni 4c 33 N 4c 5.17 .
7 Ni 4c 34 N 4c 7.76 .
7 Ni 4c 35 N 4c 1.72 .
7 Ni 4c 36 N 4c 5.25 .
8 Ni 4c 9 Ni 4c 6.22 .
8 Ni 4c 10 Ni 4c 5.15 .
8 Ni 4c 11 Ni 4c 5.28 .
8 Ni 4c 12 Ni 4c 3.55 .
8 Ni 4c 13 Ni 4c 6.04 .
8 Ni 4c 14 Ni 4c 5.30 .
8 Ni 4c 15 Ni 4c 4.86 .
8 Ni 4c 16 Ni 4c 3.91 .
8 Ni 4c 17 C 4c 8.25 .
8 Ni 4c 18 C 4c 4.89 .
8 Ni 4c 19 C 4c 5.81 .
8 Ni 4c 20 C 4c 1.52 .
8 Ni 4c 21 N 4c 6.32 .
8 Ni 4c 22 N 4c 6.32 .
8 Ni 4c 23 N 4c 3.49 .
8 Ni 4c 24 N 4c 3.22 .
8 Ni 4c 25 N 4c 7.14 .
8 Ni 4c 26 N 4c 4.67 .
8 Ni 4c 27 N 4c 6.47 .
8 Ni 4c 28 N 4c 2.30 .
8 Ni 4c 29 N 4c 8.69 .
8 Ni 4c 30 N 4c 4.72 .
8 Ni 4c 31 N 4c 6.29 .
8 Ni 4c 32 N 4c 1.01 .
8 Ni 4c 33 N 4c 7.76 .
8 Ni 4c 34 N 4c 5.17 .
8 Ni 4c 35 N 4c 5.25 .
8 Ni 4c 36 N 4c 1.72 .
9 Ni 4c 10 Ni 4c 2.36 .
9 Ni 4c 11 Ni 4c 7.27 .
9 Ni 4c 12 Ni 4c 8.91 .
9 Ni 4c 13 Ni 4c 0.84 .
9 Ni 4c 14 Ni 4c 1.62 .
9 Ni 4c 15 Ni 4c 7.68 .
9 Ni 4c 16 Ni 4c 8.47 .
9 Ni 4c 17 C 4c 4.12 .
9 Ni 4c 18 C 4c 6.12 .
9 Ni 4c 19 C 4c 4.83 .
9 Ni 4c 20 C 4c 5.76 .
9 Ni 4c 21 N 4c 6.57 .
9 Ni 4c 22 N 4c 6.78 .
9 Ni 4c 23 N 4c 4.61 .
9 Ni 4c 24 N 4c 4.77 .
9 Ni 4c 25 N 4c 1.51 .
9 Ni 4c 26 N 4c 3.09 .
9 Ni 4c 27 N 4c 6.53 .
9 Ni 4c 28 N 4c 7.87 .
9 Ni 4c 29 N 4c 3.70 .
9 Ni 4c 30 N 4c 5.60 .
9 Ni 4c 31 N 4c 5.06 .
9 Ni 4c 32 N 4c 6.02 .
9 Ni 4c 33 N 4c 4.67 .
9 Ni 4c 34 N 4c 6.72 .
9 Ni 4c 35 N 4c 4.64 .
9 Ni 4c 36 N 4c 5.50 .
10 Ni 4c 11 Ni 4c 8.91 .
10 Ni 4c 12 Ni 4c 7.27 .
10 Ni 4c 13 Ni 4c 1.62 .
10 Ni 4c 14 Ni 4c 0.84 .
10 Ni 4c 15 Ni 4c 8.47 .
10 Ni 4c 16 Ni 4c 7.68 .
10 Ni 4c 17 C 4c 6.12 .
10 Ni 4c 18 C 4c 4.12 .
10 Ni 4c 19 C 4c 5.76 .
10 Ni 4c 20 C 4c 4.83 .
10 Ni 4c 21 N 4c 6.78 .
10 Ni 4c 22 N 4c 6.57 .
10 Ni 4c 23 N 4c 4.77 .
10 Ni 4c 24 N 4c 4.61 .
10 Ni 4c 25 N 4c 3.09 .
10 Ni 4c 26 N 4c 1.51 .
10 Ni 4c 27 N 4c 7.87 .
10 Ni 4c 28 N 4c 6.53 .
10 Ni 4c 29 N 4c 5.60 .
10 Ni 4c 30 N 4c 3.70 .
10 Ni 4c 31 N 4c 6.02 .
10 Ni 4c 32 N 4c 5.06 .
10 Ni 4c 33 N 4c 6.72 .
10 Ni 4c 34 N 4c 4.67 .
10 Ni 4c 35 N 4c 5.50 .
10 Ni 4c 36 N 4c 4.64 .
11 Ni 4c 12 Ni 4c 2.36 .
11 Ni 4c 13 Ni 4c 7.68 .
11 Ni 4c 14 Ni 4c 8.47 .
11 Ni 4c 15 Ni 4c 0.84 .
11 Ni 4c 16 Ni 4c 1.62 .
11 Ni 4c 17 C 4c 4.83 .
11 Ni 4c 18 C 4c 5.76 .
11 Ni 4c 19 C 4c 4.12 .
11 Ni 4c 20 C 4c 6.12 .
11 Ni 4c 21 N 4c 4.61 .
11 Ni 4c 22 N 4c 4.77 .
11 Ni 4c 23 N 4c 6.57 .
11 Ni 4c 24 N 4c 6.78 .
11 Ni 4c 25 N 4c 6.53 .
11 Ni 4c 26 N 4c 7.87 .
11 Ni 4c 27 N 4c 1.51 .
11 Ni 4c 28 N 4c 3.09 .
11 Ni 4c 29 N 4c 5.06 .
11 Ni 4c 30 N 4c 6.02 .
11 Ni 4c 31 N 4c 3.70 .
11 Ni 4c 32 N 4c 5.60 .
11 Ni 4c 33 N 4c 4.64 .
11 Ni 4c 34 N 4c 5.50 .
11 Ni 4c 35 N 4c 4.67 .
11 Ni 4c 36 N 4c 6.72 .
12 Ni 4c 13 Ni 4c 8.47 .
12 Ni 4c 14 Ni 4c 7.68 .
12 Ni 4c 15 Ni 4c 1.62 .
12 Ni 4c 16 Ni 4c 0.84 .
12 Ni 4c 17 C 4c 5.76 .
12 Ni 4c 18 C 4c 4.83 .
12 Ni 4c 19 C 4c 6.12 .
12 Ni 4c 20 C 4c 4.12 .
12 Ni 4c 21 N 4c 4.77 .
12 Ni 4c 22 N 4c 4.61 .
12 Ni 4c 23 N 4c 6.78 .
12 Ni 4c 24 N 4c 6.57 .
12 Ni 4c 25 N 4c 7.87 .
12 Ni 4c 26 N 4c 6.53 .
12 Ni 4c 27 N 4c 3.09 .
12 Ni 4c 28 N 4c 1.51 .
12 Ni 4c 29 N 4c 6.02 .
12 Ni 4c 30 N 4c 5.06 .
12 Ni 4c 31 N 4c 5.60 .
12 Ni 4c 32 N 4c 3.70 .
12 Ni 4c 33 N 4c 5.50 .
12 Ni 4c 34 N 4c 4.64 .
12 Ni 4c 35 N 4c 6.72 .
12 Ni 4c 36 N 4c 4.67 .
13 Ni 4c 14 Ni 4c 1.73 .
13 Ni 4c 15 Ni 4c 8.04 .
13 Ni 4c 16 Ni 4c 8.85 .
13 Ni 4c 17 C 4c 4.56 .
13 Ni 4c 18 C 4c 5.67 .
13 Ni 4c 19 C 4c 5.13 .
13 Ni 4c 20 C 4c 5.46 .
13 Ni 4c 21 N 4c 7.10 .
13 Ni 4c 22 N 4c 7.18 .
13 Ni 4c 23 N 4c 4.56 .
13 Ni 4c 24 N 4c 4.67 .
13 Ni 4c 25 N 4c 1.61 .
13 Ni 4c 26 N 4c 2.86 .
13 Ni 4c 27 N 4c 6.76 .
13 Ni 4c 28 N 4c 7.54 .
13 Ni 4c 29 N 4c 4.08 .
13 Ni 4c 30 N 4c 5.29 .
13 Ni 4c 31 N 4c 5.27 .
13 Ni 4c 32 N 4c 5.74 .
13 Ni 4c 33 N 4c 5.16 .
13 Ni 4c 34 N 4c 6.18 .
13 Ni 4c 35 N 4c 4.85 .
13 Ni 4c 36 N 4c 5.18 .
14 Ni 4c 15 Ni 4c 8.85 .
14 Ni 4c 16 Ni 4c 8.04 .
14 Ni 4c 17 C 4c 5.67 .
14 Ni 4c 18 C 4c 4.56 .
14 Ni 4c 19 C 4c 5.46 .
14 Ni 4c 20 C 4c 5.13 .
14 Ni 4c 21 N 4c 7.18 .
14 Ni 4c 22 N 4c 7.10 .
14 Ni 4c 23 N 4c 4.67 .
14 Ni 4c 24 N 4c 4.56 .
14 Ni 4c 25 N 4c 2.86 .
14 Ni 4c 26 N 4c 1.61 .
14 Ni 4c 27 N 4c 7.54 .
14 Ni 4c 28 N 4c 6.76 .
14 Ni 4c 29 N 4c 5.29 .
14 Ni 4c 30 N 4c 4.08 .
14 Ni 4c 31 N 4c 5.74 .
14 Ni 4c 32 N 4c 5.27 .
14 Ni 4c 33 N 4c 6.18 .
14 Ni 4c 34 N 4c 5.16 .
14 Ni 4c 35 N 4c 5.18 .
14 Ni 4c 36 N 4c 4.85 .
15 Ni 4c 16 Ni 4c 1.73 .
15 Ni 4c 17 C 4c 5.13 .
15 Ni 4c 18 C 4c 5.46 .
15 Ni 4c 19 C 4c 4.56 .
15 Ni 4c 20 C 4c 5.67 .
15 Ni 4c 21 N 4c 4.56 .
15 Ni 4c 22 N 4c 4.67 .
15 Ni 4c 23 N 4c 7.10 .
15 Ni 4c 24 N 4c 7.18 .
15 Ni 4c 25 N 4c 6.76 .
15 Ni 4c 26 N 4c 7.54 .
15 Ni 4c 27 N 4c 1.61 .
15 Ni 4c 28 N 4c 2.86 .
15 Ni 4c 29 N 4c 5.27 .
15 Ni 4c 30 N 4c 5.74 .
15 Ni 4c 31 N 4c 4.08 .
15 Ni 4c 32 N 4c 5.29 .
15 Ni 4c 33 N 4c 4.85 .
15 Ni 4c 34 N 4c 5.18 .
15 Ni 4c 35 N 4c 5.16 .
15 Ni 4c 36 N 4c 6.18 .
16 Ni 4c 17 C 4c 5.46 .
16 Ni 4c 18 C 4c 5.13 .
16 Ni 4c 19 C 4c 5.67 .
16 Ni 4c 20 C 4c 4.56 .
16 Ni 4c 21 N 4c 4.67 .
16 Ni 4c 22 N 4c 4.56 .
16 Ni 4c 23 N 4c 7.18 .
16 Ni 4c 24 N 4c 7.10 .
16 Ni 4c 25 N 4c 7.54 .
16 Ni 4c 26 N 4c 6.76 .
16 Ni 4c 27 N 4c 2.86 .
16 Ni 4c 28 N 4c 1.61 .
16 Ni 4c 29 N 4c 5.74 .
16 Ni 4c 30 N 4c 5.27 .
16 Ni 4c 31 N 4c 5.29 .
16 Ni 4c 32 N 4c 4.08 .
16 Ni 4c 33 N 4c 5.18 .
16 Ni 4c 34 N 4c 4.85 .
16 Ni 4c 35 N 4c 6.18 .
16 Ni 4c 36 N 4c 5.16 .
17 C 4c 18 C 4c 5.25 .
17 C 4c 19 C 4c 5.27 .
17 C 4c 20 C 4c 8.85 .
17 C 4c 21 N 4c 2.60 .
17 C 4c 22 N 4c 2.67 .
17 C 4c 23 N 4c 6.72 .
17 C 4c 24 N 4c 7.00 .
17 C 4c 25 N 4c 3.03 .
17 C 4c 26 N 4c 7.21 .
17 C 4c 27 N 4c 4.69 .
17 C 4c 28 N 4c 6.48 .
17 C 4c 29 N 4c 0.59 .
17 C 4c 30 N 4c 5.62 .
17 C 4c 31 N 4c 5.14 .
17 C 4c 32 N 4c 8.44 .
17 C 4c 33 N 4c 0.65 .
17 C 4c 34 N 4c 4.62 .
17 C 4c 35 N 4c 5.51 .
17 C 4c 36 N 4c 8.40 .
18 C 4c 19 C 4c 8.85 .
18 C 4c 20 C 4c 5.27 .
18 C 4c 21 N 4c 2.67 .
18 C 4c 22 N 4c 2.60 .
18 C 4c 23 N 4c 7.00 .
18 C 4c 24 N 4c 6.72 .
18 C 4c 25 N 4c 7.21 .
18 C 4c 26 N 4c 3.03 .
18 C 4c 27 N 4c 6.48 .
18 C 4c 28 N 4c 4.69 .
18 C 4c 29 N 4c 5.62 .
18 C 4c 30 N 4c 0.59 .
18 C 4c 31 N 4c 8.44 .
18 C 4c 32 N 4c 5.14 .
18 C 4c 33 N 4c 4.62 .
18 C 4c 34 N 4c 0.65 .
18 C 4c 35 N 4c 8.40 .
18 C 4c 36 N 4c 5.51 .
19 C 4c 20 C 4c 5.25 .
19 C 4c 21 N 4c 6.72 .
19 C 4c 22 N 4c 7.00 .
19 C 4c 23 N 4c 2.60 .
19 C 4c 24 N 4c 2.67 .
19 C 4c 25 N 4c 4.69 .
19 C 4c 26 N 4c 6.48 .
19 C 4c 27 N 4c 3.03 .
19 C 4c 28 N 4c 7.21 .
19 C 4c 29 N 4c 5.14 .
19 C 4c 30 N 4c 8.44 .
19 C 4c 31 N 4c 0.59 .
19 C 4c 32 N 4c 5.62 .
19 C 4c 33 N 4c 5.51 .
19 C 4c 34 N 4c 8.40 .
19 C 4c 35 N 4c 0.65 .
19 C 4c 36 N 4c 4.62 .
20 C 4c 21 N 4c 7.00 .
20 C 4c 22 N 4c 6.72 .
20 C 4c 23 N 4c 2.67 .
20 C 4c 24 N 4c 2.60 .
20 C 4c 25 N 4c 6.48 .
20 C 4c 26 N 4c 4.69 .
20 C 4c 27 N 4c 7.21 .
20 C 4c 28 N 4c 3.03 .
20 C 4c 29 N 4c 8.44 .
20 C 4c 30 N 4c 5.14 .
20 C 4c 31 N 4c 5.62 .
20 C 4c 32 N 4c 0.59 .
20 C 4c 33 N 4c 8.40 .
20 C 4c 34 N 4c 5.51 .
20 C 4c 35 N 4c 4.62 .
20 C 4c 36 N 4c 0.65 .
21 N 4c 22 N 4c 1.40 .
21 N 4c 23 N 4c 8.72 .
21 N 4c 24 N 4c 8.85 .
21 N 4c 25 N 4c 5.51 .
21 N 4c 26 N 4c 5.59 .
21 N 4c 27 N 4c 4.99 .
21 N 4c 28 N 4c 5.09 .
21 N 4c 29 N 4c 3.17 .
21 N 4c 30 N 4c 3.10 .
21 N 4c 31 N 4c 6.39 .
21 N 4c 32 N 4c 6.60 .
21 N 4c 33 N 4c 1.96 .
21 N 4c 34 N 4c 2.22 .
21 N 4c 35 N 4c 7.15 .
21 N 4c 36 N 4c 7.37 .
22 N 4c 23 N 4c 8.85 .
22 N 4c 24 N 4c 8.72 .
22 N 4c 25 N 4c 5.59 .
22 N 4c 26 N 4c 5.51 .
22 N 4c 27 N 4c 5.09 .
22 N 4c 28 N 4c 4.99 .
22 N 4c 29 N 4c 3.10 .
22 N 4c 30 N 4c 3.17 .
22 N 4c 31 N 4c 6.60 .
22 N 4c 32 N 4c 6.39 .
22 N 4c 33 N 4c 2.22 .
22 N 4c 34 N 4c 1.96 .
22 N 4c 35 N 4c 7.37 .
22 N 4c 36 N 4c 7.15 .
23 N 4c 24 N 4c 1.40 .
23 N 4c 25 N 4c 4.99 .
23 N 4c 26 N 4c 5.09 .
23 N 4c 27 N 4c 5.51 .
23 N 4c 28 N 4c 5.59 .
23 N 4c 29 N 4c 6.39 .
23 N 4c 30 N 4c 6.60 .
23 N 4c 31 N 4c 3.17 .
23 N 4c 32 N 4c 3.10 .
23 N 4c 33 N 4c 7.15 .
23 N 4c 34 N 4c 7.37 .
23 N 4c 35 N 4c 1.96 .
23 N 4c 36 N 4c 2.22 .
24 N 4c 25 N 4c 5.09 .
24 N 4c 26 N 4c 4.99 .
24 N 4c 27 N 4c 5.59 .
24 N 4c 28 N 4c 5.51 .
24 N 4c 29 N 4c 6.60 .
24 N 4c 30 N 4c 6.39 .
24 N 4c 31 N 4c 3.10 .
24 N 4c 32 N 4c 3.17 .
24 N 4c 33 N 4c 7.37 .
24 N 4c 34 N 4c 7.15 .
24 N 4c 35 N 4c 2.22 .
24 N 4c 36 N 4c 1.96 .
25 N 4c 26 N 4c 4.44 .
25 N 4c 27 N 4c 5.67 .
25 N 4c 28 N 4c 8.88 .
25 N 4c 29 N 4c 2.51 .
25 N 4c 30 N 4c 6.79 .
25 N 4c 31 N 4c 4.68 .
25 N 4c 32 N 4c 6.85 .
25 N 4c 33 N 4c 3.65 .
25 N 4c 34 N 4c 7.47 .
25 N 4c 35 N 4c 4.70 .
25 N 4c 36 N 4c 6.09 .
26 N 4c 27 N 4c 8.88 .
26 N 4c 28 N 4c 5.67 .
26 N 4c 29 N 4c 6.79 .
26 N 4c 30 N 4c 2.51 .
26 N 4c 31 N 4c 6.85 .
26 N 4c 32 N 4c 4.68 .
26 N 4c 33 N 4c 7.47 .
26 N 4c 34 N 4c 3.65 .
26 N 4c 35 N 4c 6.09 .
26 N 4c 36 N 4c 4.70 .
27 N 4c 28 N 4c 4.44 .
27 N 4c 29 N 4c 4.68 .
27 N 4c 30 N 4c 6.85 .
27 N 4c 31 N 4c 2.51 .
27 N 4c 32 N 4c 6.79 .
27 N 4c 33 N 4c 4.70 .
27 N 4c 34 N 4c 6.09 .
27 N 4c 35 N 4c 3.65 .
27 N 4c 36 N 4c 7.47 .
28 N 4c 29 N 4c 6.85 .
28 N 4c 30 N 4c 4.68 .
28 N 4c 31 N 4c 6.79 .
28 N 4c 32 N 4c 2.51 .
28 N 4c 33 N 4c 6.09 .
28 N 4c 34 N 4c 4.70 .
28 N 4c 35 N 4c 7.47 .
28 N 4c 36 N 4c 3.65 .
29 N 4c 30 N 4c 6.15 .
29 N 4c 31 N 4c 4.93 .
29 N 4c 32 N 4c 8.84 .
29 N 4c 33 N 4c 1.24 .
29 N 4c 34 N 4c 5.02 .
29 N 4c 35 N 4c 5.32 .
29 N 4c 36 N 4c 7.99 .
30 N 4c 31 N 4c 8.84 .
30 N 4c 32 N 4c 4.93 .
30 N 4c 33 N 4c 5.02 .
30 N 4c 34 N 4c 1.24 .
30 N 4c 35 N 4c 7.99 .
30 N 4c 36 N 4c 5.32 .
31 N 4c 32 N 4c 6.15 .
31 N 4c 33 N 4c 5.32 .
31 N 4c 34 N 4c 7.99 .
31 N 4c 35 N 4c 1.24 .
31 N 4c 36 N 4c 5.02 .
32 N 4c 33 N 4c 7.99 .
32 N 4c 34 N 4c 5.32 .
32 N 4c 35 N 4c 5.02 .
32 N 4c 36 N 4c 1.24 .
33 N 4c 34 N 4c 4.18 .
33 N 4c 35 N 4c 5.82 .
33 N 4c 36 N 4c 8.91 .
34 N 4c 35 N 4c 8.91 .
34 N 4c 36 N 4c 5.82 .
35 N 4c 36 N 4c 4.18 .
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-1246802
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