Material:

Ni(C4N3)2

ID:

MMD-3349

Explore database:

Compounds with the same formula: Ni(C4N3)2 (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

53

Hermann-Mauguin

Pmna

Hall

-P 2ac 2

Point group

mmm

Structure data:

Normalized formula

Ni(C4N3)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

30

The number of inequivalent sites per unit cell

6

Structure search

MP


Lattice parameters:

a (Å)

6.9032

b (Å)

5.4105

c (Å)

12.6351

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

471.919

Density (g/cm3)

1.681

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

420.9 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: Ni(C4N3)2

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 2a 0.000000 0.500000 0.500000 0.00 . .
2 Ni 2a 0.000000 0.000000 0.000000 0.00 . .
3 C 4h 0.567389 0.000000 0.713628 -0.00 . .
4 C 4h 0.567389 0.500000 0.786372 -0.00 . .
5 C 4h 0.432611 0.000000 0.286372 -0.00 . .
6 C 4h 0.432611 0.500000 0.213628 -0.00 . .
7 C 4h 0.375695 0.000000 0.637572 0.00 . .
8 C 4h 0.375695 0.500000 0.862428 0.00 . .
9 C 4h 0.624305 0.000000 0.362428 0.00 . .
10 C 4h 0.624305 0.500000 0.137572 0.00 . .
11 C 8i 0.276106 0.171397 0.597585 -0.00 . .
12 C 8i 0.276106 0.328603 0.902415 -0.00 . .
13 C 8i 0.723894 0.171397 0.402415 -0.00 . .
14 C 8i 0.276106 0.671397 0.902415 -0.00 . .
15 C 8i 0.723894 0.828603 0.402415 -0.00 . .
16 C 8i 0.723894 0.671397 0.097585 -0.00 . .
17 C 8i 0.276106 0.828603 0.597585 -0.00 . .
18 C 8i 0.723894 0.328603 0.097585 -0.00 . .
19 N 8i 0.190104 0.308653 0.557806 0.00 . .
20 N 8i 0.190104 0.191347 0.942194 0.00 . .
21 N 8i 0.809896 0.308653 0.442194 0.00 . .
22 N 8i 0.190104 0.808653 0.942194 0.00 . .
23 N 8i 0.809896 0.691347 0.442194 0.00 . .
24 N 8i 0.809896 0.808653 0.057806 0.00 . .
25 N 8i 0.190104 0.691347 0.557806 0.00 . .
26 N 8i 0.809896 0.191347 0.057806 0.00 . .
27 N 4h 0.726233 0.000000 0.776548 0.00 . .
28 N 4h 0.726233 0.500000 0.723452 0.00 . .
29 N 4h 0.273767 0.000000 0.223452 0.00 . .
30 N 4h 0.273767 0.500000 0.276548 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.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Ni 2a 2 Ni 2a 6.87 .
1 Ni 2a 3 C 4h 4.85 .
1 Ni 2a 4 C 4h 4.69 .
1 Ni 2a 5 C 4h 4.85 .
1 Ni 2a 6 C 4h 4.69 .
1 Ni 2a 7 C 4h 4.13 .
1 Ni 2a 8 C 4h 5.26 .
1 Ni 2a 9 C 4h 4.13 .
1 Ni 2a 10 C 4h 5.26 .
1 Ni 2a 11 C 8i 2.88 .
1 Ni 2a 12 C 8i 5.51 .
1 Ni 2a 13 C 8i 2.88 .
1 Ni 2a 14 C 8i 5.51 .
1 Ni 2a 15 C 8i 2.88 .
1 Ni 2a 16 C 8i 5.51 .
1 Ni 2a 17 C 8i 2.88 .
1 Ni 2a 18 C 8i 5.51 .
1 Ni 2a 19 N 8i 1.82 .
1 Ni 2a 20 N 8i 5.98 .
1 Ni 2a 21 N 8i 1.82 .
1 Ni 2a 22 N 8i 5.98 .
1 Ni 2a 23 N 8i 1.82 .
1 Ni 2a 24 N 8i 5.98 .
1 Ni 2a 25 N 8i 1.82 .
1 Ni 2a 26 N 8i 5.98 .
1 Ni 2a 27 N 4h 4.81 .
1 Ni 2a 28 N 4h 3.40 .
1 Ni 2a 29 N 4h 4.81 .
1 Ni 2a 30 N 4h 3.40 .
2 Ni 2a 3 C 4h 4.69 .
2 Ni 2a 4 C 4h 4.85 .
2 Ni 2a 5 C 4h 4.69 .
2 Ni 2a 6 C 4h 4.85 .
2 Ni 2a 7 C 4h 5.26 .
2 Ni 2a 8 C 4h 4.13 .
2 Ni 2a 9 C 4h 5.26 .
2 Ni 2a 10 C 4h 4.13 .
2 Ni 2a 11 C 8i 5.51 .
2 Ni 2a 12 C 8i 2.88 .
2 Ni 2a 13 C 8i 5.51 .
2 Ni 2a 14 C 8i 2.88 .
2 Ni 2a 15 C 8i 5.51 .
2 Ni 2a 16 C 8i 2.88 .
2 Ni 2a 17 C 8i 5.51 .
2 Ni 2a 18 C 8i 2.88 .
2 Ni 2a 19 N 8i 5.98 .
2 Ni 2a 20 N 8i 1.82 .
2 Ni 2a 21 N 8i 5.98 .
2 Ni 2a 22 N 8i 1.82 .
2 Ni 2a 23 N 8i 5.98 .
2 Ni 2a 24 N 8i 1.82 .
2 Ni 2a 25 N 8i 5.98 .
2 Ni 2a 26 N 8i 1.82 .
2 Ni 2a 27 N 4h 3.40 .
2 Ni 2a 28 N 4h 4.81 .
2 Ni 2a 29 N 4h 3.40 .
2 Ni 2a 30 N 4h 4.81 .
3 C 4h 4 C 4h 2.86 .
3 C 4h 5 C 4h 5.48 .
3 C 4h 6 C 4h 6.94 .
3 C 4h 7 C 4h 1.64 .
3 C 4h 8 C 4h 3.55 .
3 C 4h 9 C 4h 4.45 .
3 C 4h 10 C 4h 6.01 .
3 C 4h 11 C 8i 2.66 .
3 C 4h 12 C 8i 3.59 .
3 C 4h 13 C 8i 4.18 .
3 C 4h 14 C 8i 3.59 .
3 C 4h 15 C 8i 4.18 .
3 C 4h 16 C 8i 5.28 .
3 C 4h 17 C 8i 2.66 .
3 C 4h 18 C 8i 5.28 .
3 C 4h 19 N 8i 3.67 .
3 C 4h 20 N 8i 4.02 .
3 C 4h 21 N 8i 4.17 .
3 C 4h 22 N 8i 4.02 .
3 C 4h 23 N 8i 4.17 .
3 C 4h 24 N 8i 4.77 .
3 C 4h 25 N 8i 3.67 .
3 C 4h 26 N 8i 4.77 .
3 C 4h 27 N 4h 1.35 .
3 C 4h 28 N 4h 2.92 .
3 C 4h 29 N 4h 6.52 .
3 C 4h 30 N 4h 6.47 .
4 C 4h 5 C 4h 6.94 .
4 C 4h 6 C 4h 5.48 .
4 C 4h 7 C 4h 3.55 .
4 C 4h 8 C 4h 1.64 .
4 C 4h 9 C 4h 6.01 .
4 C 4h 10 C 4h 4.45 .
4 C 4h 11 C 8i 3.59 .
4 C 4h 12 C 8i 2.66 .
4 C 4h 13 C 8i 5.28 .
4 C 4h 14 C 8i 2.66 .
4 C 4h 15 C 8i 5.28 .
4 C 4h 16 C 8i 4.18 .
4 C 4h 17 C 8i 3.59 .
4 C 4h 18 C 8i 4.18 .
4 C 4h 19 N 8i 4.02 .
4 C 4h 20 N 8i 3.67 .
4 C 4h 21 N 8i 4.77 .
4 C 4h 22 N 8i 3.67 .
4 C 4h 23 N 8i 4.77 .
4 C 4h 24 N 8i 4.17 .
4 C 4h 25 N 8i 4.02 .
4 C 4h 26 N 8i 4.17 .
4 C 4h 27 N 4h 2.92 .
4 C 4h 28 N 4h 1.35 .
4 C 4h 29 N 4h 6.47 .
4 C 4h 30 N 4h 6.52 .
5 C 4h 6 C 4h 2.86 .
5 C 4h 7 C 4h 4.45 .
5 C 4h 8 C 4h 6.01 .
5 C 4h 9 C 4h 1.64 .
5 C 4h 10 C 4h 3.55 .
5 C 4h 11 C 8i 4.18 .
5 C 4h 12 C 8i 5.28 .
5 C 4h 13 C 8i 2.66 .
5 C 4h 14 C 8i 5.28 .
5 C 4h 15 C 8i 2.66 .
5 C 4h 16 C 8i 3.59 .
5 C 4h 17 C 8i 4.18 .
5 C 4h 18 C 8i 3.59 .
5 C 4h 19 N 8i 4.17 .
5 C 4h 20 N 8i 4.77 .
5 C 4h 21 N 8i 3.67 .
5 C 4h 22 N 8i 4.77 .
5 C 4h 23 N 8i 3.67 .
5 C 4h 24 N 8i 4.02 .
5 C 4h 25 N 8i 4.17 .
5 C 4h 26 N 8i 4.02 .
5 C 4h 27 N 4h 6.52 .
5 C 4h 28 N 4h 6.47 .
5 C 4h 29 N 4h 1.35 .
5 C 4h 30 N 4h 2.92 .
6 C 4h 7 C 4h 6.01 .
6 C 4h 8 C 4h 4.45 .
6 C 4h 9 C 4h 3.55 .
6 C 4h 10 C 4h 1.64 .
6 C 4h 11 C 8i 5.28 .
6 C 4h 12 C 8i 4.18 .
6 C 4h 13 C 8i 3.59 .
6 C 4h 14 C 8i 4.18 .
6 C 4h 15 C 8i 3.59 .
6 C 4h 16 C 8i 2.66 .
6 C 4h 17 C 8i 5.28 .
6 C 4h 18 C 8i 2.66 .
6 C 4h 19 N 8i 4.77 .
6 C 4h 20 N 8i 4.17 .
6 C 4h 21 N 8i 4.02 .
6 C 4h 22 N 8i 4.17 .
6 C 4h 23 N 8i 4.02 .
6 C 4h 24 N 8i 3.67 .
6 C 4h 25 N 8i 4.77 .
6 C 4h 26 N 8i 3.67 .
6 C 4h 27 N 4h 6.47 .
6 C 4h 28 N 4h 6.52 .
6 C 4h 29 N 4h 2.92 .
6 C 4h 30 N 4h 1.35 .
7 C 4h 8 C 4h 3.92 .
7 C 4h 9 C 4h 3.88 .
7 C 4h 10 C 4h 7.08 .
7 C 4h 11 C 8i 1.26 .
7 C 4h 12 C 8i 3.85 .
7 C 4h 13 C 8i 3.93 .
7 C 4h 14 C 8i 3.85 .
7 C 4h 15 C 8i 3.93 .
7 C 4h 16 C 8i 6.54 .
7 C 4h 17 C 8i 1.26 .
7 C 4h 18 C 8i 6.54 .
7 C 4h 19 N 8i 2.33 .
7 C 4h 20 N 8i 4.19 .
7 C 4h 21 N 8i 4.23 .
7 C 4h 22 N 8i 4.19 .
7 C 4h 23 N 8i 4.23 .
7 C 4h 24 N 8i 6.18 .
7 C 4h 25 N 8i 2.33 .
7 C 4h 26 N 8i 6.18 .
7 C 4h 27 N 4h 2.99 .
7 C 4h 28 N 4h 3.79 .
7 C 4h 29 N 4h 5.28 .
7 C 4h 30 N 4h 5.35 .
8 C 4h 9 C 4h 7.08 .
8 C 4h 10 C 4h 3.88 .
8 C 4h 11 C 8i 3.85 .
8 C 4h 12 C 8i 1.26 .
8 C 4h 13 C 8i 6.54 .
8 C 4h 14 C 8i 1.26 .
8 C 4h 15 C 8i 6.54 .
8 C 4h 16 C 8i 3.93 .
8 C 4h 17 C 8i 3.85 .
8 C 4h 18 C 8i 3.93 .
8 C 4h 19 N 8i 4.19 .
8 C 4h 20 N 8i 2.33 .
8 C 4h 21 N 8i 6.18 .
8 C 4h 22 N 8i 2.33 .
8 C 4h 23 N 8i 6.18 .
8 C 4h 24 N 8i 4.23 .
8 C 4h 25 N 8i 4.19 .
8 C 4h 26 N 8i 4.23 .
8 C 4h 27 N 4h 3.79 .
8 C 4h 28 N 4h 2.99 .
8 C 4h 29 N 4h 5.35 .
8 C 4h 30 N 4h 5.28 .
9 C 4h 10 C 4h 3.92 .
9 C 4h 11 C 8i 3.93 .
9 C 4h 12 C 8i 6.54 .
9 C 4h 13 C 8i 1.26 .
9 C 4h 14 C 8i 6.54 .
9 C 4h 15 C 8i 1.26 .
9 C 4h 16 C 8i 3.85 .
9 C 4h 17 C 8i 3.93 .
9 C 4h 18 C 8i 3.85 .
9 C 4h 19 N 8i 4.23 .
9 C 4h 20 N 8i 6.18 .
9 C 4h 21 N 8i 2.33 .
9 C 4h 22 N 8i 6.18 .
9 C 4h 23 N 8i 2.33 .
9 C 4h 24 N 8i 4.19 .
9 C 4h 25 N 8i 4.23 .
9 C 4h 26 N 8i 4.19 .
9 C 4h 27 N 4h 5.28 .
9 C 4h 28 N 4h 5.35 .
9 C 4h 29 N 4h 2.99 .
9 C 4h 30 N 4h 3.79 .
10 C 4h 11 C 8i 6.54 .
10 C 4h 12 C 8i 3.93 .
10 C 4h 13 C 8i 3.85 .
10 C 4h 14 C 8i 3.93 .
10 C 4h 15 C 8i 3.85 .
10 C 4h 16 C 8i 1.26 .
10 C 4h 17 C 8i 6.54 .
10 C 4h 18 C 8i 1.26 .
10 C 4h 19 N 8i 6.18 .
10 C 4h 20 N 8i 4.23 .
10 C 4h 21 N 8i 4.19 .
10 C 4h 22 N 8i 4.23 .
10 C 4h 23 N 8i 4.19 .
10 C 4h 24 N 8i 2.33 .
10 C 4h 25 N 8i 6.18 .
10 C 4h 26 N 8i 2.33 .
10 C 4h 27 N 4h 5.35 .
10 C 4h 28 N 4h 5.28 .
10 C 4h 29 N 4h 3.79 .
10 C 4h 30 N 4h 2.99 .
11 C 8i 12 C 8i 3.94 .
11 C 8i 13 C 8i 3.95 .
11 C 8i 14 C 8i 4.71 .
11 C 8i 15 C 8i 4.37 .
11 C 8i 16 C 8i 7.54 .
11 C 8i 17 C 8i 1.85 .
11 C 8i 18 C 8i 7.08 .
11 C 8i 19 N 8i 1.08 .
11 C 8i 20 N 8i 4.40 .
11 C 8i 21 N 8i 3.84 .
11 C 8i 22 N 8i 4.81 .
11 C 8i 23 N 8i 4.58 .
11 C 8i 24 N 8i 6.93 .
11 C 8i 25 N 8i 2.71 .
11 C 8i 26 N 8i 6.65 .
11 C 8i 27 N 4h 3.95 .
11 C 8i 28 N 4h 3.92 .
11 C 8i 29 N 4h 4.82 .
11 C 8i 30 N 4h 4.43 .
12 C 8i 13 C 8i 7.08 .
12 C 8i 14 C 8i 1.85 .
12 C 8i 15 C 8i 7.54 .
12 C 8i 16 C 8i 4.37 .
12 C 8i 17 C 8i 4.71 .
12 C 8i 18 C 8i 3.95 .
12 C 8i 19 N 8i 4.40 .
12 C 8i 20 N 8i 1.08 .
12 C 8i 21 N 8i 6.65 .
12 C 8i 22 N 8i 2.71 .
12 C 8i 23 N 8i 6.93 .
12 C 8i 24 N 8i 4.58 .
12 C 8i 25 N 8i 4.81 .
12 C 8i 26 N 8i 3.84 .
12 C 8i 27 N 4h 3.92 .
12 C 8i 28 N 4h 3.95 .
12 C 8i 29 N 4h 4.43 .
12 C 8i 30 N 4h 4.82 .
13 C 8i 14 C 8i 7.54 .
13 C 8i 15 C 8i 1.85 .
13 C 8i 16 C 8i 4.71 .
13 C 8i 17 C 8i 4.37 .
13 C 8i 18 C 8i 3.94 .
13 C 8i 19 N 8i 3.84 .
13 C 8i 20 N 8i 6.65 .
13 C 8i 21 N 8i 1.08 .
13 C 8i 22 N 8i 6.93 .
13 C 8i 23 N 8i 2.71 .
13 C 8i 24 N 8i 4.81 .
13 C 8i 25 N 8i 4.58 .
13 C 8i 26 N 8i 4.40 .
13 C 8i 27 N 4h 4.82 .
13 C 8i 28 N 4h 4.43 .
13 C 8i 29 N 4h 3.95 .
13 C 8i 30 N 4h 3.92 .
14 C 8i 15 C 8i 7.08 .
14 C 8i 16 C 8i 3.95 .
14 C 8i 17 C 8i 3.94 .
14 C 8i 18 C 8i 4.37 .
14 C 8i 19 N 8i 4.81 .
14 C 8i 20 N 8i 2.71 .
14 C 8i 21 N 8i 6.93 .
14 C 8i 22 N 8i 1.08 .
14 C 8i 23 N 8i 6.65 .
14 C 8i 24 N 8i 3.84 .
14 C 8i 25 N 8i 4.40 .
14 C 8i 26 N 8i 4.58 .
14 C 8i 27 N 4h 3.92 .
14 C 8i 28 N 4h 3.95 .
14 C 8i 29 N 4h 4.43 .
14 C 8i 30 N 4h 4.82 .
15 C 8i 16 C 8i 3.94 .
15 C 8i 17 C 8i 3.95 .
15 C 8i 18 C 8i 4.71 .
15 C 8i 19 N 8i 4.58 .
15 C 8i 20 N 8i 6.93 .
15 C 8i 21 N 8i 2.71 .
15 C 8i 22 N 8i 6.65 .
15 C 8i 23 N 8i 1.08 .
15 C 8i 24 N 8i 4.40 .
15 C 8i 25 N 8i 3.84 .
15 C 8i 26 N 8i 4.81 .
15 C 8i 27 N 4h 4.82 .
15 C 8i 28 N 4h 4.43 .
15 C 8i 29 N 4h 3.95 .
15 C 8i 30 N 4h 3.92 .
16 C 8i 17 C 8i 7.08 .
16 C 8i 18 C 8i 1.85 .
16 C 8i 19 N 8i 6.93 .
16 C 8i 20 N 8i 4.58 .
16 C 8i 21 N 8i 4.81 .
16 C 8i 22 N 8i 3.84 .
16 C 8i 23 N 8i 4.40 .
16 C 8i 24 N 8i 1.08 .
16 C 8i 25 N 8i 6.65 .
16 C 8i 26 N 8i 2.71 .
16 C 8i 27 N 4h 4.43 .
16 C 8i 28 N 4h 4.82 .
16 C 8i 29 N 4h 3.92 .
16 C 8i 30 N 4h 3.95 .
17 C 8i 18 C 8i 7.54 .
17 C 8i 19 N 8i 2.71 .
17 C 8i 20 N 8i 4.81 .
17 C 8i 21 N 8i 4.58 .
17 C 8i 22 N 8i 4.40 .
17 C 8i 23 N 8i 3.84 .
17 C 8i 24 N 8i 6.65 .
17 C 8i 25 N 8i 1.08 .
17 C 8i 26 N 8i 6.93 .
17 C 8i 27 N 4h 3.95 .
17 C 8i 28 N 4h 3.92 .
17 C 8i 29 N 4h 4.82 .
17 C 8i 30 N 4h 4.43 .
18 C 8i 19 N 8i 6.65 .
18 C 8i 20 N 8i 3.84 .
18 C 8i 21 N 8i 4.40 .
18 C 8i 22 N 8i 4.58 .
18 C 8i 23 N 8i 4.81 .
18 C 8i 24 N 8i 2.71 .
18 C 8i 25 N 8i 6.93 .
18 C 8i 26 N 8i 1.08 .
18 C 8i 27 N 4h 4.43 .
18 C 8i 28 N 4h 4.82 .
18 C 8i 29 N 4h 3.92 .
18 C 8i 30 N 4h 3.95 .
19 N 8i 20 N 8i 4.90 .
19 N 8i 21 N 8i 3.00 .
19 N 8i 22 N 8i 5.56 .
19 N 8i 23 N 8i 3.65 .
19 N 8i 24 N 8i 7.36 .
19 N 8i 25 N 8i 2.07 .
19 N 8i 26 N 8i 6.87 .
19 N 8i 27 N 4h 4.55 .
19 N 8i 28 N 4h 3.96 .
19 N 8i 29 N 4h 4.58 .
19 N 8i 30 N 4h 3.75 .
20 N 8i 21 N 8i 6.87 .
20 N 8i 22 N 8i 2.07 .
20 N 8i 23 N 8i 7.36 .
20 N 8i 24 N 8i 3.65 .
20 N 8i 25 N 8i 5.56 .
20 N 8i 26 N 8i 3.00 .
20 N 8i 27 N 4h 3.96 .
20 N 8i 28 N 4h 4.55 .
20 N 8i 29 N 4h 3.75 .
20 N 8i 30 N 4h 4.58 .
21 N 8i 22 N 8i 7.36 .
21 N 8i 23 N 8i 2.07 .
21 N 8i 24 N 8i 5.56 .
21 N 8i 25 N 8i 3.65 .
21 N 8i 26 N 8i 4.90 .
21 N 8i 27 N 4h 4.58 .
21 N 8i 28 N 4h 3.75 .
21 N 8i 29 N 4h 4.55 .
21 N 8i 30 N 4h 3.96 .
22 N 8i 23 N 8i 6.87 .
22 N 8i 24 N 8i 3.00 .
22 N 8i 25 N 8i 4.90 .
22 N 8i 26 N 8i 3.65 .
22 N 8i 27 N 4h 3.96 .
22 N 8i 28 N 4h 4.55 .
22 N 8i 29 N 4h 3.75 .
22 N 8i 30 N 4h 4.58 .
23 N 8i 24 N 8i 4.90 .
23 N 8i 25 N 8i 3.00 .
23 N 8i 26 N 8i 5.56 .
23 N 8i 27 N 4h 4.58 .
23 N 8i 28 N 4h 3.75 .
23 N 8i 29 N 4h 4.55 .
23 N 8i 30 N 4h 3.96 .
24 N 8i 25 N 8i 6.87 .
24 N 8i 26 N 8i 2.07 .
24 N 8i 27 N 4h 3.75 .
24 N 8i 28 N 4h 4.58 .
24 N 8i 29 N 4h 3.96 .
24 N 8i 30 N 4h 4.55 .
25 N 8i 26 N 8i 7.36 .
25 N 8i 27 N 4h 4.55 .
25 N 8i 28 N 4h 3.96 .
25 N 8i 29 N 4h 4.58 .
25 N 8i 30 N 4h 3.75 .
26 N 8i 27 N 4h 3.75 .
26 N 8i 28 N 4h 4.58 .
26 N 8i 29 N 4h 3.96 .
26 N 8i 30 N 4h 4.55 .
27 N 4h 28 N 4h 2.79 .
27 N 4h 29 N 4h 6.45 .
27 N 4h 30 N 4h 7.55 .
28 N 4h 29 N 4h 7.55 .
28 N 4h 30 N 4h 6.45 .
29 N 4h 30 N 4h 2.79 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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-1247167


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