Material:

Ni2(CN2)3

ID:

MMD-3348

Explore database:

Compounds with the same formula: Ni2(CN2)3 (2 entries 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

trigonal

Space group number

155

Hermann-Mauguin

R32

Hall

R 3 2"

Point group

32

Structure data:

Normalized formula

Ni2(CN2)3

The number of formula units per unit cell

3

The total number of atoms per unit cell

33

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.8152

b (Å)

4.8152

c (Å)

15.0500

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

302.199

Density (g/cm3)

3.914

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

627.4 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: Ni2(CN2)3

2 entries 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

Ferromagnetic

Total magnetic moment

6.81 μB/cell

Averaged magnetic moment

0.21 μB/atom

Magnetic polarization, Js = μ0Ms

0.26 T (= 206.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ni 6c 0.000000 0.000000 0.168789 0.89 . .
2 Ni 6c 0.666667 0.333333 0.164544 0.89 . .
3 Ni 6c 0.666667 0.333333 0.502122 0.89 . .
4 Ni 6c 0.333333 0.666667 0.497878 0.89 . .
5 Ni 6c 0.333333 0.666667 0.835456 0.89 . .
6 Ni 6c 0.000000 0.000000 0.831211 0.89 . .
7 C 9d 0.666667 0.002869 0.333333 0.01 . .
8 C 9d 0.669536 0.000000 0.000000 0.01 . .
9 C 9d 0.330464 0.330464 0.000000 0.01 . .
10 C 9d 0.333333 0.336202 0.666667 0.01 . .
11 C 9d 0.336202 0.333333 0.333333 0.01 . .
12 C 9d 0.997131 0.663798 0.333333 0.01 . .
13 C 9d 0.000000 0.669536 0.000000 0.01 . .
14 C 9d 0.002869 0.666667 0.666667 0.01 . .
15 C 9d 0.663798 0.997131 0.666667 0.01 . .
16 N 18f 0.338244 0.323841 0.081902 0.04 . .
17 N 18f 0.985597 0.661756 0.081902 0.04 . .
18 N 18f 0.676159 0.014403 0.081902 0.04 . .
19 N 18f 0.990508 0.671578 0.251431 0.04 . .
20 N 18f 0.328422 0.318930 0.251431 0.04 . .
21 N 18f 0.681070 0.009492 0.251431 0.04 . .
22 N 18f 0.004911 0.657175 0.415235 0.04 . .
23 N 18f 0.652264 0.995089 0.415235 0.04 . .
24 N 18f 0.342825 0.347736 0.415235 0.04 . .
25 N 18f 0.657175 0.004911 0.584765 0.04 . .
26 N 18f 0.995089 0.652264 0.584765 0.04 . .
27 N 18f 0.347736 0.342825 0.584765 0.04 . .
28 N 18f 0.671578 0.990508 0.748569 0.04 . .
29 N 18f 0.318930 0.328422 0.748569 0.04 . .
30 N 18f 0.009492 0.681070 0.748569 0.04 . .
31 N 18f 0.323841 0.338244 0.918098 0.04 . .
32 N 18f 0.661756 0.985597 0.918098 0.04 . .
33 N 18f 0.014403 0.676159 0.918098 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 Ni 6c 2 Ni 6c 2.78 .
1 Ni 6c 3 Ni 6c 5.74 .
1 Ni 6c 4 Ni 6c 5.68 .
1 Ni 6c 5 Ni 6c 5.74 .
1 Ni 6c 6 Ni 6c 5.08 .
1 Ni 6c 7 C 9d 2.95 .
1 Ni 6c 8 C 9d 3.00 .
1 Ni 6c 9 C 9d 3.00 .
1 Ni 6c 10 C 9d 7.66 .
1 Ni 6c 11 C 9d 2.95 .
1 Ni 6c 12 C 9d 2.95 .
1 Ni 6c 13 C 9d 3.00 .
1 Ni 6c 14 C 9d 7.66 .
1 Ni 6c 15 C 9d 7.66 .
1 Ni 6c 16 N 18f 2.06 .
1 Ni 6c 17 N 18f 2.06 .
1 Ni 6c 18 N 18f 2.06 .
1 Ni 6c 19 N 18f 1.99 .
1 Ni 6c 20 N 18f 1.99 .
1 Ni 6c 21 N 18f 1.99 .
1 Ni 6c 22 N 18f 4.06 .
1 Ni 6c 23 N 18f 4.06 .
1 Ni 6c 24 N 18f 4.06 .
1 Ni 6c 25 N 18f 6.48 .
1 Ni 6c 26 N 18f 6.48 .
1 Ni 6c 27 N 18f 6.48 .
1 Ni 6c 28 N 18f 6.51 .
1 Ni 6c 29 N 18f 6.51 .
1 Ni 6c 30 N 18f 6.51 .
1 Ni 6c 31 N 18f 4.10 .
1 Ni 6c 32 N 18f 4.10 .
1 Ni 6c 33 N 18f 4.10 .
2 Ni 6c 3 Ni 6c 5.08 .
2 Ni 6c 4 Ni 6c 5.74 .
2 Ni 6c 5 Ni 6c 5.68 .
2 Ni 6c 6 Ni 6c 5.74 .
2 Ni 6c 7 C 9d 3.00 .
2 Ni 6c 8 C 9d 2.95 .
2 Ni 6c 9 C 9d 2.95 .
2 Ni 6c 10 C 9d 7.66 .
2 Ni 6c 11 C 9d 3.00 .
2 Ni 6c 12 C 9d 3.00 .
2 Ni 6c 13 C 9d 2.95 .
2 Ni 6c 14 C 9d 7.66 .
2 Ni 6c 15 C 9d 7.66 .
2 Ni 6c 16 N 18f 1.99 .
2 Ni 6c 17 N 18f 1.99 .
2 Ni 6c 18 N 18f 1.99 .
2 Ni 6c 19 N 18f 2.06 .
2 Ni 6c 20 N 18f 2.06 .
2 Ni 6c 21 N 18f 2.06 .
2 Ni 6c 22 N 18f 4.10 .
2 Ni 6c 23 N 18f 4.10 .
2 Ni 6c 24 N 18f 4.10 .
2 Ni 6c 25 N 18f 6.51 .
2 Ni 6c 26 N 18f 6.51 .
2 Ni 6c 27 N 18f 6.51 .
2 Ni 6c 28 N 18f 6.48 .
2 Ni 6c 29 N 18f 6.48 .
2 Ni 6c 30 N 18f 6.48 .
2 Ni 6c 31 N 18f 4.06 .
2 Ni 6c 32 N 18f 4.06 .
2 Ni 6c 33 N 18f 4.06 .
3 Ni 6c 4 Ni 6c 2.78 .
3 Ni 6c 5 Ni 6c 5.74 .
3 Ni 6c 6 Ni 6c 5.68 .
3 Ni 6c 7 C 9d 3.00 .
3 Ni 6c 8 C 9d 7.66 .
3 Ni 6c 9 C 9d 7.66 .
3 Ni 6c 10 C 9d 2.95 .
3 Ni 6c 11 C 9d 3.00 .
3 Ni 6c 12 C 9d 3.00 .
3 Ni 6c 13 C 9d 7.66 .
3 Ni 6c 14 C 9d 2.95 .
3 Ni 6c 15 C 9d 2.95 .
3 Ni 6c 16 N 18f 6.51 .
3 Ni 6c 17 N 18f 6.51 .
3 Ni 6c 18 N 18f 6.51 .
3 Ni 6c 19 N 18f 4.10 .
3 Ni 6c 20 N 18f 4.10 .
3 Ni 6c 21 N 18f 4.10 .
3 Ni 6c 22 N 18f 2.06 .
3 Ni 6c 23 N 18f 2.06 .
3 Ni 6c 24 N 18f 2.06 .
3 Ni 6c 25 N 18f 1.99 .
3 Ni 6c 26 N 18f 1.99 .
3 Ni 6c 27 N 18f 1.99 .
3 Ni 6c 28 N 18f 4.06 .
3 Ni 6c 29 N 18f 4.06 .
3 Ni 6c 30 N 18f 4.06 .
3 Ni 6c 31 N 18f 6.48 .
3 Ni 6c 32 N 18f 6.48 .
3 Ni 6c 33 N 18f 6.48 .
4 Ni 6c 5 Ni 6c 5.08 .
4 Ni 6c 6 Ni 6c 5.74 .
4 Ni 6c 7 C 9d 2.95 .
4 Ni 6c 8 C 9d 7.66 .
4 Ni 6c 9 C 9d 7.66 .
4 Ni 6c 10 C 9d 3.00 .
4 Ni 6c 11 C 9d 2.95 .
4 Ni 6c 12 C 9d 2.95 .
4 Ni 6c 13 C 9d 7.66 .
4 Ni 6c 14 C 9d 3.00 .
4 Ni 6c 15 C 9d 3.00 .
4 Ni 6c 16 N 18f 6.48 .
4 Ni 6c 17 N 18f 6.48 .
4 Ni 6c 18 N 18f 6.48 .
4 Ni 6c 19 N 18f 4.06 .
4 Ni 6c 20 N 18f 4.06 .
4 Ni 6c 21 N 18f 4.06 .
4 Ni 6c 22 N 18f 1.99 .
4 Ni 6c 23 N 18f 1.99 .
4 Ni 6c 24 N 18f 1.99 .
4 Ni 6c 25 N 18f 2.06 .
4 Ni 6c 26 N 18f 2.06 .
4 Ni 6c 27 N 18f 2.06 .
4 Ni 6c 28 N 18f 4.10 .
4 Ni 6c 29 N 18f 4.10 .
4 Ni 6c 30 N 18f 4.10 .
4 Ni 6c 31 N 18f 6.51 .
4 Ni 6c 32 N 18f 6.51 .
4 Ni 6c 33 N 18f 6.51 .
5 Ni 6c 6 Ni 6c 2.78 .
5 Ni 6c 7 C 9d 7.66 .
5 Ni 6c 8 C 9d 2.95 .
5 Ni 6c 9 C 9d 2.95 .
5 Ni 6c 10 C 9d 3.00 .
5 Ni 6c 11 C 9d 7.66 .
5 Ni 6c 12 C 9d 7.66 .
5 Ni 6c 13 C 9d 2.95 .
5 Ni 6c 14 C 9d 3.00 .
5 Ni 6c 15 C 9d 3.00 .
5 Ni 6c 16 N 18f 4.06 .
5 Ni 6c 17 N 18f 4.06 .
5 Ni 6c 18 N 18f 4.06 .
5 Ni 6c 19 N 18f 6.48 .
5 Ni 6c 20 N 18f 6.48 .
5 Ni 6c 21 N 18f 6.48 .
5 Ni 6c 22 N 18f 6.51 .
5 Ni 6c 23 N 18f 6.51 .
5 Ni 6c 24 N 18f 6.51 .
5 Ni 6c 25 N 18f 4.10 .
5 Ni 6c 26 N 18f 4.10 .
5 Ni 6c 27 N 18f 4.10 .
5 Ni 6c 28 N 18f 2.06 .
5 Ni 6c 29 N 18f 2.06 .
5 Ni 6c 30 N 18f 2.06 .
5 Ni 6c 31 N 18f 1.99 .
5 Ni 6c 32 N 18f 1.99 .
5 Ni 6c 33 N 18f 1.99 .
6 Ni 6c 7 C 9d 7.66 .
6 Ni 6c 8 C 9d 3.00 .
6 Ni 6c 9 C 9d 3.00 .
6 Ni 6c 10 C 9d 2.95 .
6 Ni 6c 11 C 9d 7.66 .
6 Ni 6c 12 C 9d 7.66 .
6 Ni 6c 13 C 9d 3.00 .
6 Ni 6c 14 C 9d 2.95 .
6 Ni 6c 15 C 9d 2.95 .
6 Ni 6c 16 N 18f 4.10 .
6 Ni 6c 17 N 18f 4.10 .
6 Ni 6c 18 N 18f 4.10 .
6 Ni 6c 19 N 18f 6.51 .
6 Ni 6c 20 N 18f 6.51 .
6 Ni 6c 21 N 18f 6.51 .
6 Ni 6c 22 N 18f 6.48 .
6 Ni 6c 23 N 18f 6.48 .
6 Ni 6c 24 N 18f 6.48 .
6 Ni 6c 25 N 18f 4.06 .
6 Ni 6c 26 N 18f 4.06 .
6 Ni 6c 27 N 18f 4.06 .
6 Ni 6c 28 N 18f 1.99 .
6 Ni 6c 29 N 18f 1.99 .
6 Ni 6c 30 N 18f 1.99 .
6 Ni 6c 31 N 18f 2.06 .
6 Ni 6c 32 N 18f 2.06 .
6 Ni 6c 33 N 18f 2.06 .
7 C 9d 8 C 9d 5.02 .
7 C 9d 9 C 9d 5.73 .
7 C 9d 10 C 9d 5.74 .
7 C 9d 11 C 9d 2.76 .
7 C 9d 12 C 9d 2.76 .
7 C 9d 13 C 9d 5.74 .
7 C 9d 14 C 9d 5.73 .
7 C 9d 15 C 9d 5.02 .
7 C 9d 16 N 18f 4.65 .
7 C 9d 17 N 18f 4.68 .
7 C 9d 18 N 18f 3.78 .
7 C 9d 19 N 18f 3.00 .
7 C 9d 20 N 18f 2.99 .
7 C 9d 21 N 18f 1.23 .
7 C 9d 22 N 18f 2.99 .
7 C 9d 23 N 18f 1.23 .
7 C 9d 24 N 18f 3.00 .
7 C 9d 25 N 18f 3.78 .
7 C 9d 26 N 18f 4.65 .
7 C 9d 27 N 18f 4.68 .
7 C 9d 28 N 18f 6.25 .
7 C 9d 29 N 18f 6.82 .
7 C 9d 30 N 18f 6.82 .
7 C 9d 31 N 18f 6.82 .
7 C 9d 32 N 18f 6.25 .
7 C 9d 33 N 18f 6.82 .
8 C 9d 9 C 9d 2.76 .
8 C 9d 10 C 9d 5.73 .
8 C 9d 11 C 9d 5.74 .
8 C 9d 12 C 9d 5.73 .
8 C 9d 13 C 9d 2.76 .
8 C 9d 14 C 9d 5.74 .
8 C 9d 15 C 9d 5.02 .
8 C 9d 16 N 18f 3.00 .
8 C 9d 17 N 18f 2.99 .
8 C 9d 18 N 18f 1.23 .
8 C 9d 19 N 18f 4.65 .
8 C 9d 20 N 18f 4.68 .
8 C 9d 21 N 18f 3.78 .
8 C 9d 22 N 18f 6.82 .
8 C 9d 23 N 18f 6.25 .
8 C 9d 24 N 18f 6.82 .
8 C 9d 25 N 18f 6.25 .
8 C 9d 26 N 18f 6.82 .
8 C 9d 27 N 18f 6.82 .
8 C 9d 28 N 18f 3.78 .
8 C 9d 29 N 18f 4.65 .
8 C 9d 30 N 18f 4.68 .
8 C 9d 31 N 18f 2.99 .
8 C 9d 32 N 18f 1.23 .
8 C 9d 33 N 18f 3.00 .
9 C 9d 10 C 9d 5.02 .
9 C 9d 11 C 9d 5.02 .
9 C 9d 12 C 9d 5.74 .
9 C 9d 13 C 9d 2.76 .
9 C 9d 14 C 9d 5.73 .
9 C 9d 15 C 9d 5.74 .
9 C 9d 16 N 18f 1.23 .
9 C 9d 17 N 18f 3.00 .
9 C 9d 18 N 18f 2.99 .
9 C 9d 19 N 18f 4.68 .
9 C 9d 20 N 18f 3.78 .
9 C 9d 21 N 18f 4.65 .
9 C 9d 22 N 18f 6.82 .
9 C 9d 23 N 18f 6.82 .
9 C 9d 24 N 18f 6.25 .
9 C 9d 25 N 18f 6.82 .
9 C 9d 26 N 18f 6.82 .
9 C 9d 27 N 18f 6.25 .
9 C 9d 28 N 18f 4.68 .
9 C 9d 29 N 18f 3.78 .
9 C 9d 30 N 18f 4.65 .
9 C 9d 31 N 18f 1.23 .
9 C 9d 32 N 18f 3.00 .
9 C 9d 33 N 18f 2.99 .
10 C 9d 11 C 9d 5.02 .
10 C 9d 12 C 9d 5.73 .
10 C 9d 13 C 9d 5.74 .
10 C 9d 14 C 9d 2.76 .
10 C 9d 15 C 9d 2.76 .
10 C 9d 16 N 18f 6.25 .
10 C 9d 17 N 18f 6.82 .
10 C 9d 18 N 18f 6.82 .
10 C 9d 19 N 18f 6.82 .
10 C 9d 20 N 18f 6.25 .
10 C 9d 21 N 18f 6.82 .
10 C 9d 22 N 18f 4.65 .
10 C 9d 23 N 18f 4.68 .
10 C 9d 24 N 18f 3.78 .
10 C 9d 25 N 18f 3.00 .
10 C 9d 26 N 18f 2.99 .
10 C 9d 27 N 18f 1.23 .
10 C 9d 28 N 18f 2.99 .
10 C 9d 29 N 18f 1.23 .
10 C 9d 30 N 18f 3.00 .
10 C 9d 31 N 18f 3.78 .
10 C 9d 32 N 18f 4.65 .
10 C 9d 33 N 18f 4.68 .
11 C 9d 12 C 9d 2.76 .
11 C 9d 13 C 9d 5.73 .
11 C 9d 14 C 9d 5.74 .
11 C 9d 15 C 9d 5.73 .
11 C 9d 16 N 18f 3.78 .
11 C 9d 17 N 18f 4.65 .
11 C 9d 18 N 18f 4.68 .
11 C 9d 19 N 18f 2.99 .
11 C 9d 20 N 18f 1.23 .
11 C 9d 21 N 18f 3.00 .
11 C 9d 22 N 18f 3.00 .
11 C 9d 23 N 18f 2.99 .
11 C 9d 24 N 18f 1.23 .
11 C 9d 25 N 18f 4.65 .
11 C 9d 26 N 18f 4.68 .
11 C 9d 27 N 18f 3.78 .
11 C 9d 28 N 18f 6.82 .
11 C 9d 29 N 18f 6.25 .
11 C 9d 30 N 18f 6.82 .
11 C 9d 31 N 18f 6.25 .
11 C 9d 32 N 18f 6.82 .
11 C 9d 33 N 18f 6.82 .
12 C 9d 13 C 9d 5.02 .
12 C 9d 14 C 9d 5.02 .
12 C 9d 15 C 9d 5.74 .
12 C 9d 16 N 18f 4.68 .
12 C 9d 17 N 18f 3.78 .
12 C 9d 18 N 18f 4.65 .
12 C 9d 19 N 18f 1.23 .
12 C 9d 20 N 18f 3.00 .
12 C 9d 21 N 18f 2.99 .
12 C 9d 22 N 18f 1.23 .
12 C 9d 23 N 18f 3.00 .
12 C 9d 24 N 18f 2.99 .
12 C 9d 25 N 18f 4.68 .
12 C 9d 26 N 18f 3.78 .
12 C 9d 27 N 18f 4.65 .
12 C 9d 28 N 18f 6.82 .
12 C 9d 29 N 18f 6.82 .
12 C 9d 30 N 18f 6.25 .
12 C 9d 31 N 18f 6.82 .
12 C 9d 32 N 18f 6.82 .
12 C 9d 33 N 18f 6.25 .
13 C 9d 14 C 9d 5.02 .
13 C 9d 15 C 9d 5.73 .
13 C 9d 16 N 18f 2.99 .
13 C 9d 17 N 18f 1.23 .
13 C 9d 18 N 18f 3.00 .
13 C 9d 19 N 18f 3.78 .
13 C 9d 20 N 18f 4.65 .
13 C 9d 21 N 18f 4.68 .
13 C 9d 22 N 18f 6.25 .
13 C 9d 23 N 18f 6.82 .
13 C 9d 24 N 18f 6.82 .
13 C 9d 25 N 18f 6.82 .
13 C 9d 26 N 18f 6.25 .
13 C 9d 27 N 18f 6.82 .
13 C 9d 28 N 18f 4.65 .
13 C 9d 29 N 18f 4.68 .
13 C 9d 30 N 18f 3.78 .
13 C 9d 31 N 18f 3.00 .
13 C 9d 32 N 18f 2.99 .
13 C 9d 33 N 18f 1.23 .
14 C 9d 15 C 9d 2.76 .
14 C 9d 16 N 18f 6.82 .
14 C 9d 17 N 18f 6.25 .
14 C 9d 18 N 18f 6.82 .
14 C 9d 19 N 18f 6.25 .
14 C 9d 20 N 18f 6.82 .
14 C 9d 21 N 18f 6.82 .
14 C 9d 22 N 18f 3.78 .
14 C 9d 23 N 18f 4.65 .
14 C 9d 24 N 18f 4.68 .
14 C 9d 25 N 18f 2.99 .
14 C 9d 26 N 18f 1.23 .
14 C 9d 27 N 18f 3.00 .
14 C 9d 28 N 18f 3.00 .
14 C 9d 29 N 18f 2.99 .
14 C 9d 30 N 18f 1.23 .
14 C 9d 31 N 18f 4.65 .
14 C 9d 32 N 18f 4.68 .
14 C 9d 33 N 18f 3.78 .
15 C 9d 16 N 18f 6.82 .
15 C 9d 17 N 18f 6.82 .
15 C 9d 18 N 18f 6.25 .
15 C 9d 19 N 18f 6.82 .
15 C 9d 20 N 18f 6.82 .
15 C 9d 21 N 18f 6.25 .
15 C 9d 22 N 18f 4.68 .
15 C 9d 23 N 18f 3.78 .
15 C 9d 24 N 18f 4.65 .
15 C 9d 25 N 18f 1.23 .
15 C 9d 26 N 18f 3.00 .
15 C 9d 27 N 18f 2.99 .
15 C 9d 28 N 18f 1.23 .
15 C 9d 29 N 18f 3.00 .
15 C 9d 30 N 18f 2.99 .
15 C 9d 31 N 18f 4.68 .
15 C 9d 32 N 18f 3.78 .
15 C 9d 33 N 18f 4.65 .
16 N 18f 17 N 18f 2.70 .
16 N 18f 18 N 18f 2.70 .
16 N 18f 19 N 18f 3.73 .
16 N 18f 20 N 18f 2.55 .
16 N 18f 21 N 18f 3.74 .
16 N 18f 22 N 18f 5.74 .
16 N 18f 23 N 18f 5.69 .
16 N 18f 24 N 18f 5.02 .
16 N 18f 25 N 18f 7.94 .
16 N 18f 26 N 18f 7.97 .
16 N 18f 27 N 18f 7.48 .
16 N 18f 28 N 18f 5.74 .
16 N 18f 29 N 18f 5.02 .
16 N 18f 30 N 18f 5.69 .
16 N 18f 31 N 18f 2.47 .
16 N 18f 32 N 18f 3.70 .
16 N 18f 33 N 18f 3.66 .
17 N 18f 18 N 18f 2.70 .
17 N 18f 19 N 18f 2.55 .
17 N 18f 20 N 18f 3.74 .
17 N 18f 21 N 18f 3.73 .
17 N 18f 22 N 18f 5.02 .
17 N 18f 23 N 18f 5.74 .
17 N 18f 24 N 18f 5.69 .
17 N 18f 25 N 18f 7.97 .
17 N 18f 26 N 18f 7.48 .
17 N 18f 27 N 18f 7.94 .
17 N 18f 28 N 18f 5.69 .
17 N 18f 29 N 18f 5.74 .
17 N 18f 30 N 18f 5.02 .
17 N 18f 31 N 18f 3.70 .
17 N 18f 32 N 18f 3.66 .
17 N 18f 33 N 18f 2.47 .
18 N 18f 19 N 18f 3.74 .
18 N 18f 20 N 18f 3.73 .
18 N 18f 21 N 18f 2.55 .
18 N 18f 22 N 18f 5.69 .
18 N 18f 23 N 18f 5.02 .
18 N 18f 24 N 18f 5.74 .
18 N 18f 25 N 18f 7.48 .
18 N 18f 26 N 18f 7.94 .
18 N 18f 27 N 18f 7.97 .
18 N 18f 28 N 18f 5.02 .
18 N 18f 29 N 18f 5.69 .
18 N 18f 30 N 18f 5.74 .
18 N 18f 31 N 18f 3.66 .
18 N 18f 32 N 18f 2.47 .
18 N 18f 33 N 18f 3.70 .
19 N 18f 20 N 18f 2.70 .
19 N 18f 21 N 18f 2.70 .
19 N 18f 22 N 18f 2.47 .
19 N 18f 23 N 18f 3.70 .
19 N 18f 24 N 18f 3.66 .
19 N 18f 25 N 18f 5.74 .
19 N 18f 26 N 18f 5.02 .
19 N 18f 27 N 18f 5.69 .
19 N 18f 28 N 18f 7.94 .
19 N 18f 29 N 18f 7.97 .
19 N 18f 30 N 18f 7.48 .
19 N 18f 31 N 18f 5.74 .
19 N 18f 32 N 18f 5.69 .
19 N 18f 33 N 18f 5.02 .
20 N 18f 21 N 18f 2.70 .
20 N 18f 22 N 18f 3.70 .
20 N 18f 23 N 18f 3.66 .
20 N 18f 24 N 18f 2.47 .
20 N 18f 25 N 18f 5.69 .
20 N 18f 26 N 18f 5.74 .
20 N 18f 27 N 18f 5.02 .
20 N 18f 28 N 18f 7.97 .
20 N 18f 29 N 18f 7.48 .
20 N 18f 30 N 18f 7.94 .
20 N 18f 31 N 18f 5.02 .
20 N 18f 32 N 18f 5.74 .
20 N 18f 33 N 18f 5.69 .
21 N 18f 22 N 18f 3.66 .
21 N 18f 23 N 18f 2.47 .
21 N 18f 24 N 18f 3.70 .
21 N 18f 25 N 18f 5.02 .
21 N 18f 26 N 18f 5.69 .
21 N 18f 27 N 18f 5.74 .
21 N 18f 28 N 18f 7.48 .
21 N 18f 29 N 18f 7.94 .
21 N 18f 30 N 18f 7.97 .
21 N 18f 31 N 18f 5.69 .
21 N 18f 32 N 18f 5.02 .
21 N 18f 33 N 18f 5.74 .
22 N 18f 23 N 18f 2.70 .
22 N 18f 24 N 18f 2.70 .
22 N 18f 25 N 18f 3.73 .
22 N 18f 26 N 18f 2.55 .
22 N 18f 27 N 18f 3.74 .
22 N 18f 28 N 18f 5.74 .
22 N 18f 29 N 18f 5.69 .
22 N 18f 30 N 18f 5.02 .
22 N 18f 31 N 18f 7.94 .
22 N 18f 32 N 18f 7.97 .
22 N 18f 33 N 18f 7.48 .
23 N 18f 24 N 18f 2.70 .
23 N 18f 25 N 18f 2.55 .
23 N 18f 26 N 18f 3.74 .
23 N 18f 27 N 18f 3.73 .
23 N 18f 28 N 18f 5.02 .
23 N 18f 29 N 18f 5.74 .
23 N 18f 30 N 18f 5.69 .
23 N 18f 31 N 18f 7.97 .
23 N 18f 32 N 18f 7.48 .
23 N 18f 33 N 18f 7.94 .
24 N 18f 25 N 18f 3.74 .
24 N 18f 26 N 18f 3.73 .
24 N 18f 27 N 18f 2.55 .
24 N 18f 28 N 18f 5.69 .
24 N 18f 29 N 18f 5.02 .
24 N 18f 30 N 18f 5.74 .
24 N 18f 31 N 18f 7.48 .
24 N 18f 32 N 18f 7.94 .
24 N 18f 33 N 18f 7.97 .
25 N 18f 26 N 18f 2.70 .
25 N 18f 27 N 18f 2.70 .
25 N 18f 28 N 18f 2.47 .
25 N 18f 29 N 18f 3.70 .
25 N 18f 30 N 18f 3.66 .
25 N 18f 31 N 18f 5.74 .
25 N 18f 32 N 18f 5.02 .
25 N 18f 33 N 18f 5.69 .
26 N 18f 27 N 18f 2.70 .
26 N 18f 28 N 18f 3.70 .
26 N 18f 29 N 18f 3.66 .
26 N 18f 30 N 18f 2.47 .
26 N 18f 31 N 18f 5.69 .
26 N 18f 32 N 18f 5.74 .
26 N 18f 33 N 18f 5.02 .
27 N 18f 28 N 18f 3.66 .
27 N 18f 29 N 18f 2.47 .
27 N 18f 30 N 18f 3.70 .
27 N 18f 31 N 18f 5.02 .
27 N 18f 32 N 18f 5.69 .
27 N 18f 33 N 18f 5.74 .
28 N 18f 29 N 18f 2.70 .
28 N 18f 30 N 18f 2.70 .
28 N 18f 31 N 18f 3.73 .
28 N 18f 32 N 18f 2.55 .
28 N 18f 33 N 18f 3.74 .
29 N 18f 30 N 18f 2.70 .
29 N 18f 31 N 18f 2.55 .
29 N 18f 32 N 18f 3.74 .
29 N 18f 33 N 18f 3.73 .
30 N 18f 31 N 18f 3.74 .
30 N 18f 32 N 18f 3.73 .
30 N 18f 33 N 18f 2.55 .
31 N 18f 32 N 18f 2.70 .
31 N 18f 33 N 18f 2.70 .
32 N 18f 33 N 18f 2.70 .
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-1246940
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