Material:

Co(C4N3)2

ID:

MMD-1914

Explore database:

Compounds with the same formula: Co(C4N3)2 (2 entries found)
Compounds with the same elements: Co-C-N (15 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

Co(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)

6.9914

b (Å)

5.3517

c (Å)

10.6516

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

398.539

Density (g/cm3)

1.992

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

388.8 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: Co(C4N3)2

2 entries found

Compounds with the same elements: Co-C-N

15 entries found

Binary compounds in Co-C system

2 entries found

Binary compounds in Co-N system

183 entries found

Binary compounds in C-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.00 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.06 T (= 47.7 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 Co 2a 0.000000 0.500000 0.500000 0.87 . .
2 Co 2a 0.000000 0.000000 0.000000 0.87 . .
3 C 4h 0.604121 0.000000 0.738950 0.00 . .
4 C 4h 0.604121 0.500000 0.761050 0.00 . .
5 C 4h 0.395879 0.000000 0.261050 0.00 . .
6 C 4h 0.395879 0.500000 0.238950 0.00 . .
7 C 4h 0.403785 0.000000 0.653042 0.00 . .
8 C 4h 0.403785 0.500000 0.846958 0.00 . .
9 C 4h 0.596215 0.000000 0.346958 0.00 . .
10 C 4h 0.596215 0.500000 0.153042 0.00 . .
11 C 8i 0.296094 0.169411 0.608744 -0.00 . .
12 C 8i 0.296094 0.330589 0.891256 -0.00 . .
13 C 8i 0.703906 0.169411 0.391256 -0.00 . .
14 C 8i 0.296094 0.669411 0.891256 -0.00 . .
15 C 8i 0.703906 0.830589 0.391256 -0.00 . .
16 C 8i 0.703906 0.669411 0.108744 -0.00 . .
17 C 8i 0.296094 0.830589 0.608744 -0.00 . .
18 C 8i 0.703906 0.330589 0.108744 -0.00 . .
19 N 8i 0.199616 0.304736 0.566207 -0.00 . .
20 N 8i 0.199616 0.195264 0.933793 -0.00 . .
21 N 8i 0.800384 0.304736 0.433793 -0.00 . .
22 N 8i 0.199616 0.804736 0.933793 -0.00 . .
23 N 8i 0.800384 0.695264 0.433793 -0.00 . .
24 N 8i 0.800384 0.804736 0.066207 -0.00 . .
25 N 8i 0.199616 0.695264 0.566207 -0.00 . .
26 N 8i 0.800384 0.195264 0.066207 -0.00 . .
27 N 4h 0.772202 0.000000 0.809456 0.02 . .
28 N 4h 0.772202 0.500000 0.690544 0.02 . .
29 N 4h 0.227798 0.000000 0.190544 0.02 . .
30 N 4h 0.227798 0.500000 0.309456 0.02 . .
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 Co 2a 2 Co 2a 5.96 .
1 Co 2a 3 C 4h 4.62 .
1 Co 2a 4 C 4h 3.92 .
1 Co 2a 5 C 4h 4.62 .
1 Co 2a 6 C 4h 3.92 .
1 Co 2a 7 C 4h 4.22 .
1 Co 2a 8 C 4h 4.65 .
1 Co 2a 9 C 4h 4.22 .
1 Co 2a 10 C 4h 4.65 .
1 Co 2a 11 C 8i 2.96 .
1 Co 2a 12 C 8i 4.74 .
1 Co 2a 13 C 8i 2.96 .
1 Co 2a 14 C 8i 4.74 .
1 Co 2a 15 C 8i 2.96 .
1 Co 2a 16 C 8i 4.74 .
1 Co 2a 17 C 8i 2.96 .
1 Co 2a 18 C 8i 4.74 .
1 Co 2a 19 N 8i 1.88 .
1 Co 2a 20 N 8i 5.09 .
1 Co 2a 21 N 8i 1.88 .
1 Co 2a 22 N 8i 5.09 .
1 Co 2a 23 N 8i 1.88 .
1 Co 2a 24 N 8i 5.09 .
1 Co 2a 25 N 8i 1.88 .
1 Co 2a 26 N 8i 5.09 .
1 Co 2a 27 N 4h 4.53 .
1 Co 2a 28 N 4h 2.58 .
1 Co 2a 29 N 4h 4.53 .
1 Co 2a 30 N 4h 2.58 .
2 Co 2a 3 C 4h 3.92 .
2 Co 2a 4 C 4h 4.62 .
2 Co 2a 5 C 4h 3.92 .
2 Co 2a 6 C 4h 4.62 .
2 Co 2a 7 C 4h 4.65 .
2 Co 2a 8 C 4h 4.22 .
2 Co 2a 9 C 4h 4.65 .
2 Co 2a 10 C 4h 4.22 .
2 Co 2a 11 C 8i 4.74 .
2 Co 2a 12 C 8i 2.96 .
2 Co 2a 13 C 8i 4.74 .
2 Co 2a 14 C 8i 2.96 .
2 Co 2a 15 C 8i 4.74 .
2 Co 2a 16 C 8i 2.96 .
2 Co 2a 17 C 8i 4.74 .
2 Co 2a 18 C 8i 2.96 .
2 Co 2a 19 N 8i 5.09 .
2 Co 2a 20 N 8i 1.88 .
2 Co 2a 21 N 8i 5.09 .
2 Co 2a 22 N 8i 1.88 .
2 Co 2a 23 N 8i 5.09 .
2 Co 2a 24 N 8i 1.88 .
2 Co 2a 25 N 8i 5.09 .
2 Co 2a 26 N 8i 1.88 .
2 Co 2a 27 N 4h 2.58 .
2 Co 2a 28 N 4h 4.53 .
2 Co 2a 29 N 4h 2.58 .
2 Co 2a 30 N 4h 4.53 .
3 C 4h 4 C 4h 2.69 .
3 C 4h 5 C 4h 5.29 .
3 C 4h 6 C 4h 6.14 .
3 C 4h 7 C 4h 1.67 .
3 C 4h 8 C 4h 3.23 .
3 C 4h 9 C 4h 4.18 .
3 C 4h 10 C 4h 5.16 .
3 C 4h 11 C 8i 2.72 .
3 C 4h 12 C 8i 3.22 .
3 C 4h 13 C 8i 3.88 .
3 C 4h 14 C 8i 3.22 .
3 C 4h 15 C 8i 3.88 .
3 C 4h 16 C 8i 4.37 .
3 C 4h 17 C 8i 2.72 .
3 C 4h 18 C 8i 4.37 .
3 C 4h 19 N 8i 3.75 .
3 C 4h 20 N 8i 3.66 .
3 C 4h 21 N 8i 3.89 .
3 C 4h 22 N 8i 3.66 .
3 C 4h 23 N 8i 3.89 .
3 C 4h 24 N 8i 3.89 .
3 C 4h 25 N 8i 3.75 .
3 C 4h 26 N 8i 3.89 .
3 C 4h 27 N 4h 1.39 .
3 C 4h 28 N 4h 2.97 .
3 C 4h 29 N 4h 5.48 .
3 C 4h 30 N 4h 5.92 .
4 C 4h 5 C 4h 6.14 .
4 C 4h 6 C 4h 5.29 .
4 C 4h 7 C 4h 3.23 .
4 C 4h 8 C 4h 1.67 .
4 C 4h 9 C 4h 5.16 .
4 C 4h 10 C 4h 4.18 .
4 C 4h 11 C 8i 3.22 .
4 C 4h 12 C 8i 2.72 .
4 C 4h 13 C 8i 4.37 .
4 C 4h 14 C 8i 2.72 .
4 C 4h 15 C 8i 4.37 .
4 C 4h 16 C 8i 3.88 .
4 C 4h 17 C 8i 3.22 .
4 C 4h 18 C 8i 3.88 .
4 C 4h 19 N 8i 3.66 .
4 C 4h 20 N 8i 3.75 .
4 C 4h 21 N 8i 3.89 .
4 C 4h 22 N 8i 3.75 .
4 C 4h 23 N 8i 3.89 .
4 C 4h 24 N 8i 3.89 .
4 C 4h 25 N 8i 3.66 .
4 C 4h 26 N 8i 3.89 .
4 C 4h 27 N 4h 2.97 .
4 C 4h 28 N 4h 1.39 .
4 C 4h 29 N 4h 5.92 .
4 C 4h 30 N 4h 5.48 .
5 C 4h 6 C 4h 2.69 .
5 C 4h 7 C 4h 4.18 .
5 C 4h 8 C 4h 5.16 .
5 C 4h 9 C 4h 1.67 .
5 C 4h 10 C 4h 3.23 .
5 C 4h 11 C 8i 3.88 .
5 C 4h 12 C 8i 4.37 .
5 C 4h 13 C 8i 2.72 .
5 C 4h 14 C 8i 4.37 .
5 C 4h 15 C 8i 2.72 .
5 C 4h 16 C 8i 3.22 .
5 C 4h 17 C 8i 3.88 .
5 C 4h 18 C 8i 3.22 .
5 C 4h 19 N 8i 3.89 .
5 C 4h 20 N 8i 3.89 .
5 C 4h 21 N 8i 3.75 .
5 C 4h 22 N 8i 3.89 .
5 C 4h 23 N 8i 3.75 .
5 C 4h 24 N 8i 3.66 .
5 C 4h 25 N 8i 3.89 .
5 C 4h 26 N 8i 3.66 .
5 C 4h 27 N 4h 5.48 .
5 C 4h 28 N 4h 5.92 .
5 C 4h 29 N 4h 1.39 .
5 C 4h 30 N 4h 2.97 .
6 C 4h 7 C 4h 5.16 .
6 C 4h 8 C 4h 4.18 .
6 C 4h 9 C 4h 3.23 .
6 C 4h 10 C 4h 1.67 .
6 C 4h 11 C 8i 4.37 .
6 C 4h 12 C 8i 3.88 .
6 C 4h 13 C 8i 3.22 .
6 C 4h 14 C 8i 3.88 .
6 C 4h 15 C 8i 3.22 .
6 C 4h 16 C 8i 2.72 .
6 C 4h 17 C 8i 4.37 .
6 C 4h 18 C 8i 2.72 .
6 C 4h 19 N 8i 3.89 .
6 C 4h 20 N 8i 3.89 .
6 C 4h 21 N 8i 3.66 .
6 C 4h 22 N 8i 3.89 .
6 C 4h 23 N 8i 3.66 .
6 C 4h 24 N 8i 3.75 .
6 C 4h 25 N 8i 3.89 .
6 C 4h 26 N 8i 3.75 .
6 C 4h 27 N 4h 5.92 .
6 C 4h 28 N 4h 5.48 .
6 C 4h 29 N 4h 2.97 .
6 C 4h 30 N 4h 1.39 .
7 C 4h 8 C 4h 3.38 .
7 C 4h 9 C 4h 3.53 .
7 C 4h 10 C 4h 6.11 .
7 C 4h 11 C 8i 1.27 .
7 C 4h 12 C 8i 3.18 .
7 C 4h 13 C 8i 3.61 .
7 C 4h 14 C 8i 3.18 .
7 C 4h 15 C 8i 3.61 .
7 C 4h 16 C 8i 5.58 .
7 C 4h 17 C 8i 1.27 .
7 C 4h 18 C 8i 5.58 .
7 C 4h 19 N 8i 2.36 .
7 C 4h 20 N 8i 3.47 .
7 C 4h 21 N 8i 3.98 .
7 C 4h 22 N 8i 3.47 .
7 C 4h 23 N 8i 3.98 .
7 C 4h 24 N 8i 5.31 .
7 C 4h 25 N 8i 2.36 .
7 C 4h 26 N 8i 5.31 .
7 C 4h 27 N 4h 3.07 .
7 C 4h 28 N 4h 3.74 .
7 C 4h 29 N 4h 5.08 .
7 C 4h 30 N 4h 4.70 .
8 C 4h 9 C 4h 6.11 .
8 C 4h 10 C 4h 3.53 .
8 C 4h 11 C 8i 3.18 .
8 C 4h 12 C 8i 1.27 .
8 C 4h 13 C 8i 5.58 .
8 C 4h 14 C 8i 1.27 .
8 C 4h 15 C 8i 5.58 .
8 C 4h 16 C 8i 3.61 .
8 C 4h 17 C 8i 3.18 .
8 C 4h 18 C 8i 3.61 .
8 C 4h 19 N 8i 3.47 .
8 C 4h 20 N 8i 2.36 .
8 C 4h 21 N 8i 5.31 .
8 C 4h 22 N 8i 2.36 .
8 C 4h 23 N 8i 5.31 .
8 C 4h 24 N 8i 3.98 .
8 C 4h 25 N 8i 3.47 .
8 C 4h 26 N 8i 3.98 .
8 C 4h 27 N 4h 3.74 .
8 C 4h 28 N 4h 3.07 .
8 C 4h 29 N 4h 4.70 .
8 C 4h 30 N 4h 5.08 .
9 C 4h 10 C 4h 3.38 .
9 C 4h 11 C 8i 3.61 .
9 C 4h 12 C 8i 5.58 .
9 C 4h 13 C 8i 1.27 .
9 C 4h 14 C 8i 5.58 .
9 C 4h 15 C 8i 1.27 .
9 C 4h 16 C 8i 3.18 .
9 C 4h 17 C 8i 3.61 .
9 C 4h 18 C 8i 3.18 .
9 C 4h 19 N 8i 3.98 .
9 C 4h 20 N 8i 5.31 .
9 C 4h 21 N 8i 2.36 .
9 C 4h 22 N 8i 5.31 .
9 C 4h 23 N 8i 2.36 .
9 C 4h 24 N 8i 3.47 .
9 C 4h 25 N 8i 3.98 .
9 C 4h 26 N 8i 3.47 .
9 C 4h 27 N 4h 5.08 .
9 C 4h 28 N 4h 4.70 .
9 C 4h 29 N 4h 3.07 .
9 C 4h 30 N 4h 3.74 .
10 C 4h 11 C 8i 5.58 .
10 C 4h 12 C 8i 3.61 .
10 C 4h 13 C 8i 3.18 .
10 C 4h 14 C 8i 3.61 .
10 C 4h 15 C 8i 3.18 .
10 C 4h 16 C 8i 1.27 .
10 C 4h 17 C 8i 5.58 .
10 C 4h 18 C 8i 1.27 .
10 C 4h 19 N 8i 5.31 .
10 C 4h 20 N 8i 3.98 .
10 C 4h 21 N 8i 3.47 .
10 C 4h 22 N 8i 3.98 .
10 C 4h 23 N 8i 3.47 .
10 C 4h 24 N 8i 2.36 .
10 C 4h 25 N 8i 5.31 .
10 C 4h 26 N 8i 2.36 .
10 C 4h 27 N 4h 4.70 .
10 C 4h 28 N 4h 5.08 .
10 C 4h 29 N 4h 3.74 .
10 C 4h 30 N 4h 3.07 .
11 C 8i 12 C 8i 3.13 .
11 C 8i 13 C 8i 3.67 .
11 C 8i 14 C 8i 4.03 .
11 C 8i 15 C 8i 4.10 .
11 C 8i 16 C 8i 6.61 .
11 C 8i 17 C 8i 1.81 .
11 C 8i 18 C 8i 6.10 .
11 C 8i 19 N 8i 1.09 .
11 C 8i 20 N 8i 3.53 .
11 C 8i 21 N 8i 4.00 .
11 C 8i 22 N 8i 4.03 .
11 C 8i 23 N 8i 4.68 .
11 C 8i 24 N 8i 6.29 .
11 C 8i 25 N 8i 2.66 .
11 C 8i 26 N 8i 5.98 .
11 C 8i 27 N 4h 4.06 .
11 C 8i 28 N 4h 3.87 .
11 C 8i 29 N 4h 4.57 .
11 C 8i 30 N 4h 3.68 .
12 C 8i 13 C 8i 6.10 .
12 C 8i 14 C 8i 1.81 .
12 C 8i 15 C 8i 6.61 .
12 C 8i 16 C 8i 4.10 .
12 C 8i 17 C 8i 4.03 .
12 C 8i 18 C 8i 3.67 .
12 C 8i 19 N 8i 3.53 .
12 C 8i 20 N 8i 1.09 .
12 C 8i 21 N 8i 5.98 .
12 C 8i 22 N 8i 2.66 .
12 C 8i 23 N 8i 6.29 .
12 C 8i 24 N 8i 4.68 .
12 C 8i 25 N 8i 4.03 .
12 C 8i 26 N 8i 4.00 .
12 C 8i 27 N 4h 3.87 .
12 C 8i 28 N 4h 4.06 .
12 C 8i 29 N 4h 3.68 .
12 C 8i 30 N 4h 4.57 .
13 C 8i 14 C 8i 6.61 .
13 C 8i 15 C 8i 1.81 .
13 C 8i 16 C 8i 4.03 .
13 C 8i 17 C 8i 4.10 .
13 C 8i 18 C 8i 3.13 .
13 C 8i 19 N 8i 4.00 .
13 C 8i 20 N 8i 5.98 .
13 C 8i 21 N 8i 1.09 .
13 C 8i 22 N 8i 6.29 .
13 C 8i 23 N 8i 2.66 .
13 C 8i 24 N 8i 4.03 .
13 C 8i 25 N 8i 4.68 .
13 C 8i 26 N 8i 3.53 .
13 C 8i 27 N 4h 4.57 .
13 C 8i 28 N 4h 3.68 .
13 C 8i 29 N 4h 4.06 .
13 C 8i 30 N 4h 3.87 .
14 C 8i 15 C 8i 6.10 .
14 C 8i 16 C 8i 3.67 .
14 C 8i 17 C 8i 3.13 .
14 C 8i 18 C 8i 4.10 .
14 C 8i 19 N 8i 4.03 .
14 C 8i 20 N 8i 2.66 .
14 C 8i 21 N 8i 6.29 .
14 C 8i 22 N 8i 1.09 .
14 C 8i 23 N 8i 5.98 .
14 C 8i 24 N 8i 4.00 .
14 C 8i 25 N 8i 3.53 .
14 C 8i 26 N 8i 4.68 .
14 C 8i 27 N 4h 3.87 .
14 C 8i 28 N 4h 4.06 .
14 C 8i 29 N 4h 3.68 .
14 C 8i 30 N 4h 4.57 .
15 C 8i 16 C 8i 3.13 .
15 C 8i 17 C 8i 3.67 .
15 C 8i 18 C 8i 4.03 .
15 C 8i 19 N 8i 4.68 .
15 C 8i 20 N 8i 6.29 .
15 C 8i 21 N 8i 2.66 .
15 C 8i 22 N 8i 5.98 .
15 C 8i 23 N 8i 1.09 .
15 C 8i 24 N 8i 3.53 .
15 C 8i 25 N 8i 4.00 .
15 C 8i 26 N 8i 4.03 .
15 C 8i 27 N 4h 4.57 .
15 C 8i 28 N 4h 3.68 .
15 C 8i 29 N 4h 4.06 .
15 C 8i 30 N 4h 3.87 .
16 C 8i 17 C 8i 6.10 .
16 C 8i 18 C 8i 1.81 .
16 C 8i 19 N 8i 6.29 .
16 C 8i 20 N 8i 4.68 .
16 C 8i 21 N 8i 4.03 .
16 C 8i 22 N 8i 4.00 .
16 C 8i 23 N 8i 3.53 .
16 C 8i 24 N 8i 1.09 .
16 C 8i 25 N 8i 5.98 .
16 C 8i 26 N 8i 2.66 .
16 C 8i 27 N 4h 3.68 .
16 C 8i 28 N 4h 4.57 .
16 C 8i 29 N 4h 3.87 .
16 C 8i 30 N 4h 4.06 .
17 C 8i 18 C 8i 6.61 .
17 C 8i 19 N 8i 2.66 .
17 C 8i 20 N 8i 4.03 .
17 C 8i 21 N 8i 4.68 .
17 C 8i 22 N 8i 3.53 .
17 C 8i 23 N 8i 4.00 .
17 C 8i 24 N 8i 5.98 .
17 C 8i 25 N 8i 1.09 .
17 C 8i 26 N 8i 6.29 .
17 C 8i 27 N 4h 4.06 .
17 C 8i 28 N 4h 3.87 .
17 C 8i 29 N 4h 4.57 .
17 C 8i 30 N 4h 3.68 .
18 C 8i 19 N 8i 5.98 .
18 C 8i 20 N 8i 4.00 .
18 C 8i 21 N 8i 3.53 .
18 C 8i 22 N 8i 4.68 .
18 C 8i 23 N 8i 4.03 .
18 C 8i 24 N 8i 2.66 .
18 C 8i 25 N 8i 6.29 .
18 C 8i 26 N 8i 1.09 .
18 C 8i 27 N 4h 3.68 .
18 C 8i 28 N 4h 4.57 .
18 C 8i 29 N 4h 3.87 .
18 C 8i 30 N 4h 4.06 .
19 N 8i 20 N 8i 3.96 .
19 N 8i 21 N 8i 3.13 .
19 N 8i 22 N 8i 4.74 .
19 N 8i 23 N 8i 3.76 .
19 N 8i 24 N 8i 6.58 .
19 N 8i 25 N 8i 2.09 .
19 N 8i 26 N 8i 6.04 .
19 N 8i 27 N 4h 4.28 .
19 N 8i 28 N 4h 3.43 .
19 N 8i 29 N 4h 4.33 .
19 N 8i 30 N 4h 2.93 .
20 N 8i 21 N 8i 6.04 .
20 N 8i 22 N 8i 2.09 .
20 N 8i 23 N 8i 6.58 .
20 N 8i 24 N 8i 3.76 .
20 N 8i 25 N 8i 4.74 .
20 N 8i 26 N 8i 3.13 .
20 N 8i 27 N 4h 3.43 .
20 N 8i 28 N 4h 4.28 .
20 N 8i 29 N 4h 2.93 .
20 N 8i 30 N 4h 4.33 .
21 N 8i 22 N 8i 6.58 .
21 N 8i 23 N 8i 2.09 .
21 N 8i 24 N 8i 4.74 .
21 N 8i 25 N 8i 3.76 .
21 N 8i 26 N 8i 3.96 .
21 N 8i 27 N 4h 4.33 .
21 N 8i 28 N 4h 2.93 .
21 N 8i 29 N 4h 4.28 .
21 N 8i 30 N 4h 3.43 .
22 N 8i 23 N 8i 6.04 .
22 N 8i 24 N 8i 3.13 .
22 N 8i 25 N 8i 3.96 .
22 N 8i 26 N 8i 3.76 .
22 N 8i 27 N 4h 3.43 .
22 N 8i 28 N 4h 4.28 .
22 N 8i 29 N 4h 2.93 .
22 N 8i 30 N 4h 4.33 .
23 N 8i 24 N 8i 3.96 .
23 N 8i 25 N 8i 3.13 .
23 N 8i 26 N 8i 4.74 .
23 N 8i 27 N 4h 4.33 .
23 N 8i 28 N 4h 2.93 .
23 N 8i 29 N 4h 4.28 .
23 N 8i 30 N 4h 3.43 .
24 N 8i 25 N 8i 6.04 .
24 N 8i 26 N 8i 2.09 .
24 N 8i 27 N 4h 2.93 .
24 N 8i 28 N 4h 4.33 .
24 N 8i 29 N 4h 3.43 .
24 N 8i 30 N 4h 4.28 .
25 N 8i 26 N 8i 6.58 .
25 N 8i 27 N 4h 4.28 .
25 N 8i 28 N 4h 3.43 .
25 N 8i 29 N 4h 4.33 .
25 N 8i 30 N 4h 2.93 .
26 N 8i 27 N 4h 2.93 .
26 N 8i 28 N 4h 4.33 .
26 N 8i 29 N 4h 3.43 .
26 N 8i 30 N 4h 4.28 .
27 N 4h 28 N 4h 2.96 .
27 N 4h 29 N 4h 5.16 .
27 N 4h 30 N 4h 6.76 .
28 N 4h 29 N 4h 6.76 .
28 N 4h 30 N 4h 5.16 .
29 N 4h 30 N 4h 2.96 .
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-1246287
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