Material:

Co(CN)2

ID:

MMD-1897

Explore database:

Compounds with the same formula: Co(CN)2 (3 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

64

Hermann-Mauguin

Cmce

Hall

-C 2bc 2

Point group

mmm

Structure data:

Normalized formula

Co(CN)2

The number of formula units per unit cell

8

The total number of atoms per unit cell

40

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.8416

b (Å)

6.9089

c (Å)

13.9522

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

659.490

Density (g/cm3)

2.235

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

318.4 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: Co(CN)2

3 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

8.00 μB/cell

Averaged magnetic moment

0.20 μB/atom

Magnetic polarization, Js = μ0Ms

0.14 T (= 111.4 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 8f 0.000000 0.528386 0.598093 0.90 . .
2 Co 8f 0.000000 0.471614 0.401907 0.90 . .
3 Co 8f 0.000000 0.971614 0.098093 0.90 . .
4 Co 8f 0.000000 0.028386 0.901907 0.90 . .
5 Co 8f 0.500000 0.028386 0.598093 0.90 . .
6 Co 8f 0.500000 0.971614 0.401907 0.90 . .
7 Co 8f 0.500000 0.471614 0.098093 0.90 . .
8 Co 8f 0.500000 0.528386 0.901907 0.90 . .
9 C 16g 0.815067 0.337922 0.603351 -0.01 . .
10 C 16g 0.815067 0.662078 0.396649 -0.01 . .
11 C 16g 0.315067 0.662078 0.103351 -0.01 . .
12 C 16g 0.315067 0.337922 0.896649 -0.01 . .
13 C 16g 0.184933 0.662078 0.396649 -0.01 . .
14 C 16g 0.184933 0.337922 0.603351 -0.01 . .
15 C 16g 0.684933 0.337922 0.896649 -0.01 . .
16 C 16g 0.684933 0.662078 0.103351 -0.01 . .
17 C 16g 0.315067 0.837922 0.603351 -0.01 . .
18 C 16g 0.315067 0.162078 0.396649 -0.01 . .
19 C 16g 0.815067 0.162078 0.103351 -0.01 . .
20 C 16g 0.815067 0.837922 0.896649 -0.01 . .
21 C 16g 0.684933 0.162078 0.396649 -0.01 . .
22 C 16g 0.684933 0.837922 0.603351 -0.01 . .
23 C 16g 0.184933 0.837922 0.896649 -0.01 . .
24 C 16g 0.184933 0.162078 0.103351 -0.01 . .
25 N 16g 0.194556 0.717844 0.606711 0.01 . .
26 N 16g 0.194556 0.282156 0.393289 0.01 . .
27 N 16g 0.194556 0.782156 0.106711 0.01 . .
28 N 16g 0.194556 0.217844 0.893289 0.01 . .
29 N 16g 0.805444 0.282156 0.393289 0.01 . .
30 N 16g 0.805444 0.717844 0.606711 0.01 . .
31 N 16g 0.805444 0.217844 0.893289 0.01 . .
32 N 16g 0.805444 0.782156 0.106711 0.01 . .
33 N 16g 0.694556 0.217844 0.606711 0.01 . .
34 N 16g 0.694556 0.782156 0.393289 0.01 . .
35 N 16g 0.694556 0.282156 0.106711 0.01 . .
36 N 16g 0.694556 0.717844 0.893289 0.01 . .
37 N 16g 0.305444 0.782156 0.393289 0.01 . .
38 N 16g 0.305444 0.217844 0.606711 0.01 . .
39 N 16g 0.305444 0.717844 0.893289 0.01 . .
40 N 16g 0.305444 0.282156 0.106711 0.01 . .
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 8f 2 Co 8f 2.77 .
1 Co 8f 3 Co 8f 7.62 .
1 Co 8f 4 Co 8f 5.47 .
1 Co 8f 5 Co 8f 4.86 .
1 Co 8f 6 Co 8f 5.35 .
1 Co 8f 7 Co 8f 7.78 .
1 Co 8f 8 Co 8f 5.45 .
1 Co 8f 9 C 16g 1.83 .
1 Co 8f 10 C 16g 3.22 .
1 Co 8f 11 C 16g 7.29 .
1 Co 8f 12 C 16g 4.87 .
1 Co 8f 13 C 16g 3.22 .
1 Co 8f 14 C 16g 1.83 .
1 Co 8f 15 C 16g 4.87 .
1 Co 8f 16 C 16g 7.29 .
1 Co 8f 17 C 16g 3.04 .
1 Co 8f 18 C 16g 4.35 .
1 Co 8f 19 C 16g 7.46 .
1 Co 8f 20 C 16g 4.85 .
1 Co 8f 21 C 16g 4.35 .
1 Co 8f 22 C 16g 3.04 .
1 Co 8f 23 C 16g 4.85 .
1 Co 8f 24 C 16g 7.46 .
1 Co 8f 25 N 16g 1.87 .
1 Co 8f 26 N 16g 3.58 .
1 Co 8f 27 N 16g 7.20 .
1 Co 8f 28 N 16g 4.83 .
1 Co 8f 29 N 16g 3.58 .
1 Co 8f 30 N 16g 1.87 .
1 Co 8f 31 N 16g 4.83 .
1 Co 8f 32 N 16g 7.20 .
1 Co 8f 33 N 16g 3.00 .
1 Co 8f 34 N 16g 3.95 .
1 Co 8f 35 N 16g 7.37 .
1 Co 8f 36 N 16g 4.80 .
1 Co 8f 37 N 16g 3.95 .
1 Co 8f 38 N 16g 3.00 .
1 Co 8f 39 N 16g 4.80 .
1 Co 8f 40 N 16g 7.37 .
2 Co 8f 3 Co 8f 5.47 .
2 Co 8f 4 Co 8f 7.62 .
2 Co 8f 5 Co 8f 5.35 .
2 Co 8f 6 Co 8f 4.86 .
2 Co 8f 7 Co 8f 5.45 .
2 Co 8f 8 Co 8f 7.78 .
2 Co 8f 9 C 16g 3.22 .
2 Co 8f 10 C 16g 1.83 .
2 Co 8f 11 C 16g 4.87 .
2 Co 8f 12 C 16g 7.29 .
2 Co 8f 13 C 16g 1.83 .
2 Co 8f 14 C 16g 3.22 .
2 Co 8f 15 C 16g 7.29 .
2 Co 8f 16 C 16g 4.87 .
2 Co 8f 17 C 16g 4.35 .
2 Co 8f 18 C 16g 3.04 .
2 Co 8f 19 C 16g 4.85 .
2 Co 8f 20 C 16g 7.46 .
2 Co 8f 21 C 16g 3.04 .
2 Co 8f 22 C 16g 4.35 .
2 Co 8f 23 C 16g 7.46 .
2 Co 8f 24 C 16g 4.85 .
2 Co 8f 25 N 16g 3.58 .
2 Co 8f 26 N 16g 1.87 .
2 Co 8f 27 N 16g 4.83 .
2 Co 8f 28 N 16g 7.20 .
2 Co 8f 29 N 16g 1.87 .
2 Co 8f 30 N 16g 3.58 .
2 Co 8f 31 N 16g 7.20 .
2 Co 8f 32 N 16g 4.83 .
2 Co 8f 33 N 16g 3.95 .
2 Co 8f 34 N 16g 3.00 .
2 Co 8f 35 N 16g 4.80 .
2 Co 8f 36 N 16g 7.37 .
2 Co 8f 37 N 16g 3.00 .
2 Co 8f 38 N 16g 3.95 .
2 Co 8f 39 N 16g 7.37 .
2 Co 8f 40 N 16g 4.80 .
3 Co 8f 4 Co 8f 2.77 .
3 Co 8f 5 Co 8f 7.78 .
3 Co 8f 6 Co 8f 5.45 .
3 Co 8f 7 Co 8f 4.86 .
3 Co 8f 8 Co 8f 5.35 .
3 Co 8f 9 C 16g 7.46 .
3 Co 8f 10 C 16g 4.85 .
3 Co 8f 11 C 16g 3.04 .
3 Co 8f 12 C 16g 4.35 .
3 Co 8f 13 C 16g 4.85 .
3 Co 8f 14 C 16g 7.46 .
3 Co 8f 15 C 16g 4.35 .
3 Co 8f 16 C 16g 3.04 .
3 Co 8f 17 C 16g 7.29 .
3 Co 8f 18 C 16g 4.87 .
3 Co 8f 19 C 16g 1.83 .
3 Co 8f 20 C 16g 3.22 .
3 Co 8f 21 C 16g 4.87 .
3 Co 8f 22 C 16g 7.29 .
3 Co 8f 23 C 16g 3.22 .
3 Co 8f 24 C 16g 1.83 .
3 Co 8f 25 N 16g 7.20 .
3 Co 8f 26 N 16g 4.83 .
3 Co 8f 27 N 16g 1.87 .
3 Co 8f 28 N 16g 3.58 .
3 Co 8f 29 N 16g 4.83 .
3 Co 8f 30 N 16g 7.20 .
3 Co 8f 31 N 16g 3.58 .
3 Co 8f 32 N 16g 1.87 .
3 Co 8f 33 N 16g 7.37 .
3 Co 8f 34 N 16g 4.80 .
3 Co 8f 35 N 16g 3.00 .
3 Co 8f 36 N 16g 3.95 .
3 Co 8f 37 N 16g 4.80 .
3 Co 8f 38 N 16g 7.37 .
3 Co 8f 39 N 16g 3.95 .
3 Co 8f 40 N 16g 3.00 .
4 Co 8f 5 Co 8f 5.45 .
4 Co 8f 6 Co 8f 7.78 .
4 Co 8f 7 Co 8f 5.35 .
4 Co 8f 8 Co 8f 4.86 .
4 Co 8f 9 C 16g 4.85 .
4 Co 8f 10 C 16g 7.46 .
4 Co 8f 11 C 16g 4.35 .
4 Co 8f 12 C 16g 3.04 .
4 Co 8f 13 C 16g 7.46 .
4 Co 8f 14 C 16g 4.85 .
4 Co 8f 15 C 16g 3.04 .
4 Co 8f 16 C 16g 4.35 .
4 Co 8f 17 C 16g 4.87 .
4 Co 8f 18 C 16g 7.29 .
4 Co 8f 19 C 16g 3.22 .
4 Co 8f 20 C 16g 1.83 .
4 Co 8f 21 C 16g 7.29 .
4 Co 8f 22 C 16g 4.87 .
4 Co 8f 23 C 16g 1.83 .
4 Co 8f 24 C 16g 3.22 .
4 Co 8f 25 N 16g 4.83 .
4 Co 8f 26 N 16g 7.20 .
4 Co 8f 27 N 16g 3.58 .
4 Co 8f 28 N 16g 1.87 .
4 Co 8f 29 N 16g 7.20 .
4 Co 8f 30 N 16g 4.83 .
4 Co 8f 31 N 16g 1.87 .
4 Co 8f 32 N 16g 3.58 .
4 Co 8f 33 N 16g 4.80 .
4 Co 8f 34 N 16g 7.37 .
4 Co 8f 35 N 16g 3.95 .
4 Co 8f 36 N 16g 3.00 .
4 Co 8f 37 N 16g 7.37 .
4 Co 8f 38 N 16g 4.80 .
4 Co 8f 39 N 16g 3.00 .
4 Co 8f 40 N 16g 3.95 .
5 Co 8f 6 Co 8f 2.77 .
5 Co 8f 7 Co 8f 7.62 .
5 Co 8f 8 Co 8f 5.47 .
5 Co 8f 9 C 16g 3.04 .
5 Co 8f 10 C 16g 4.35 .
5 Co 8f 11 C 16g 7.46 .
5 Co 8f 12 C 16g 4.85 .
5 Co 8f 13 C 16g 4.35 .
5 Co 8f 14 C 16g 3.04 .
5 Co 8f 15 C 16g 4.85 .
5 Co 8f 16 C 16g 7.46 .
5 Co 8f 17 C 16g 1.83 .
5 Co 8f 18 C 16g 3.22 .
5 Co 8f 19 C 16g 7.29 .
5 Co 8f 20 C 16g 4.87 .
5 Co 8f 21 C 16g 3.22 .
5 Co 8f 22 C 16g 1.83 .
5 Co 8f 23 C 16g 4.87 .
5 Co 8f 24 C 16g 7.29 .
5 Co 8f 25 N 16g 3.00 .
5 Co 8f 26 N 16g 3.95 .
5 Co 8f 27 N 16g 7.37 .
5 Co 8f 28 N 16g 4.80 .
5 Co 8f 29 N 16g 3.95 .
5 Co 8f 30 N 16g 3.00 .
5 Co 8f 31 N 16g 4.80 .
5 Co 8f 32 N 16g 7.37 .
5 Co 8f 33 N 16g 1.87 .
5 Co 8f 34 N 16g 3.58 .
5 Co 8f 35 N 16g 7.20 .
5 Co 8f 36 N 16g 4.83 .
5 Co 8f 37 N 16g 3.58 .
5 Co 8f 38 N 16g 1.87 .
5 Co 8f 39 N 16g 4.83 .
5 Co 8f 40 N 16g 7.20 .
6 Co 8f 7 Co 8f 5.47 .
6 Co 8f 8 Co 8f 7.62 .
6 Co 8f 9 C 16g 4.35 .
6 Co 8f 10 C 16g 3.04 .
6 Co 8f 11 C 16g 4.85 .
6 Co 8f 12 C 16g 7.46 .
6 Co 8f 13 C 16g 3.04 .
6 Co 8f 14 C 16g 4.35 .
6 Co 8f 15 C 16g 7.46 .
6 Co 8f 16 C 16g 4.85 .
6 Co 8f 17 C 16g 3.22 .
6 Co 8f 18 C 16g 1.83 .
6 Co 8f 19 C 16g 4.87 .
6 Co 8f 20 C 16g 7.29 .
6 Co 8f 21 C 16g 1.83 .
6 Co 8f 22 C 16g 3.22 .
6 Co 8f 23 C 16g 7.29 .
6 Co 8f 24 C 16g 4.87 .
6 Co 8f 25 N 16g 3.95 .
6 Co 8f 26 N 16g 3.00 .
6 Co 8f 27 N 16g 4.80 .
6 Co 8f 28 N 16g 7.37 .
6 Co 8f 29 N 16g 3.00 .
6 Co 8f 30 N 16g 3.95 .
6 Co 8f 31 N 16g 7.37 .
6 Co 8f 32 N 16g 4.80 .
6 Co 8f 33 N 16g 3.58 .
6 Co 8f 34 N 16g 1.87 .
6 Co 8f 35 N 16g 4.83 .
6 Co 8f 36 N 16g 7.20 .
6 Co 8f 37 N 16g 1.87 .
6 Co 8f 38 N 16g 3.58 .
6 Co 8f 39 N 16g 7.20 .
6 Co 8f 40 N 16g 4.83 .
7 Co 8f 8 Co 8f 2.77 .
7 Co 8f 9 C 16g 7.29 .
7 Co 8f 10 C 16g 4.87 .
7 Co 8f 11 C 16g 1.83 .
7 Co 8f 12 C 16g 3.22 .
7 Co 8f 13 C 16g 4.87 .
7 Co 8f 14 C 16g 7.29 .
7 Co 8f 15 C 16g 3.22 .
7 Co 8f 16 C 16g 1.83 .
7 Co 8f 17 C 16g 7.46 .
7 Co 8f 18 C 16g 4.85 .
7 Co 8f 19 C 16g 3.04 .
7 Co 8f 20 C 16g 4.35 .
7 Co 8f 21 C 16g 4.85 .
7 Co 8f 22 C 16g 7.46 .
7 Co 8f 23 C 16g 4.35 .
7 Co 8f 24 C 16g 3.04 .
7 Co 8f 25 N 16g 7.37 .
7 Co 8f 26 N 16g 4.80 .
7 Co 8f 27 N 16g 3.00 .
7 Co 8f 28 N 16g 3.95 .
7 Co 8f 29 N 16g 4.80 .
7 Co 8f 30 N 16g 7.37 .
7 Co 8f 31 N 16g 3.95 .
7 Co 8f 32 N 16g 3.00 .
7 Co 8f 33 N 16g 7.20 .
7 Co 8f 34 N 16g 4.83 .
7 Co 8f 35 N 16g 1.87 .
7 Co 8f 36 N 16g 3.58 .
7 Co 8f 37 N 16g 4.83 .
7 Co 8f 38 N 16g 7.20 .
7 Co 8f 39 N 16g 3.58 .
7 Co 8f 40 N 16g 1.87 .
8 Co 8f 9 C 16g 4.87 .
8 Co 8f 10 C 16g 7.29 .
8 Co 8f 11 C 16g 3.22 .
8 Co 8f 12 C 16g 1.83 .
8 Co 8f 13 C 16g 7.29 .
8 Co 8f 14 C 16g 4.87 .
8 Co 8f 15 C 16g 1.83 .
8 Co 8f 16 C 16g 3.22 .
8 Co 8f 17 C 16g 4.85 .
8 Co 8f 18 C 16g 7.46 .
8 Co 8f 19 C 16g 4.35 .
8 Co 8f 20 C 16g 3.04 .
8 Co 8f 21 C 16g 7.46 .
8 Co 8f 22 C 16g 4.85 .
8 Co 8f 23 C 16g 3.04 .
8 Co 8f 24 C 16g 4.35 .
8 Co 8f 25 N 16g 4.80 .
8 Co 8f 26 N 16g 7.37 .
8 Co 8f 27 N 16g 3.95 .
8 Co 8f 28 N 16g 3.00 .
8 Co 8f 29 N 16g 7.37 .
8 Co 8f 30 N 16g 4.80 .
8 Co 8f 31 N 16g 3.00 .
8 Co 8f 32 N 16g 3.95 .
8 Co 8f 33 N 16g 4.83 .
8 Co 8f 34 N 16g 7.20 .
8 Co 8f 35 N 16g 3.58 .
8 Co 8f 36 N 16g 1.87 .
8 Co 8f 37 N 16g 7.20 .
8 Co 8f 38 N 16g 4.83 .
8 Co 8f 39 N 16g 1.87 .
8 Co 8f 40 N 16g 3.58 .
9 C 16g 10 C 16g 3.65 .
9 C 16g 11 C 16g 8.09 .
9 C 16g 12 C 16g 5.33 .
9 C 16g 13 C 16g 4.44 .
9 C 16g 14 C 16g 2.53 .
9 C 16g 15 C 16g 4.19 .
9 C 16g 16 C 16g 7.38 .
9 C 16g 17 C 16g 4.86 .
9 C 16g 18 C 16g 4.64 .
9 C 16g 19 C 16g 7.08 .
9 C 16g 20 C 16g 5.36 .
9 C 16g 21 C 16g 3.25 .
9 C 16g 22 C 16g 3.57 .
9 C 16g 23 C 16g 5.92 .
9 C 16g 24 C 16g 7.52 .
9 C 16g 25 N 16g 3.69 .
9 C 16g 26 N 16g 3.93 .
9 C 16g 27 N 16g 8.01 .
9 C 16g 28 N 16g 4.88 .
9 C 16g 29 N 16g 2.96 .
9 C 16g 30 N 16g 2.63 .
9 C 16g 31 N 16g 4.13 .
9 C 16g 32 N 16g 7.58 .
9 C 16g 33 N 16g 1.17 .
9 C 16g 34 N 16g 4.32 .
9 C 16g 35 N 16g 6.99 .
9 C 16g 36 N 16g 4.89 .
9 C 16g 37 N 16g 5.41 .
9 C 16g 38 N 16g 3.46 .
9 C 16g 39 N 16g 5.87 .
9 C 16g 40 N 16g 7.71 .
10 C 16g 11 C 16g 5.33 .
10 C 16g 12 C 16g 8.09 .
10 C 16g 13 C 16g 2.53 .
10 C 16g 14 C 16g 4.44 .
10 C 16g 15 C 16g 7.38 .
10 C 16g 16 C 16g 4.19 .
10 C 16g 17 C 16g 4.64 .
10 C 16g 18 C 16g 4.86 .
10 C 16g 19 C 16g 5.36 .
10 C 16g 20 C 16g 7.08 .
10 C 16g 21 C 16g 3.57 .
10 C 16g 22 C 16g 3.25 .
10 C 16g 23 C 16g 7.52 .
10 C 16g 24 C 16g 5.92 .
10 C 16g 25 N 16g 3.93 .
10 C 16g 26 N 16g 3.69 .
10 C 16g 27 N 16g 4.88 .
10 C 16g 28 N 16g 8.01 .
10 C 16g 29 N 16g 2.63 .
10 C 16g 30 N 16g 2.96 .
10 C 16g 31 N 16g 7.58 .
10 C 16g 32 N 16g 4.13 .
10 C 16g 33 N 16g 4.32 .
10 C 16g 34 N 16g 1.17 .
10 C 16g 35 N 16g 4.89 .
10 C 16g 36 N 16g 6.99 .
10 C 16g 37 N 16g 3.46 .
10 C 16g 38 N 16g 5.41 .
10 C 16g 39 N 16g 7.71 .
10 C 16g 40 N 16g 5.87 .
11 C 16g 12 C 16g 3.65 .
11 C 16g 13 C 16g 4.19 .
11 C 16g 14 C 16g 7.38 .
11 C 16g 15 C 16g 4.44 .
11 C 16g 16 C 16g 2.53 .
11 C 16g 17 C 16g 7.08 .
11 C 16g 18 C 16g 5.36 .
11 C 16g 19 C 16g 4.86 .
11 C 16g 20 C 16g 4.64 .
11 C 16g 21 C 16g 5.92 .
11 C 16g 22 C 16g 7.52 .
11 C 16g 23 C 16g 3.25 .
11 C 16g 24 C 16g 3.57 .
11 C 16g 25 N 16g 6.99 .
11 C 16g 26 N 16g 4.89 .
11 C 16g 27 N 16g 1.17 .
11 C 16g 28 N 16g 4.32 .
11 C 16g 29 N 16g 5.87 .
11 C 16g 30 N 16g 7.71 .
11 C 16g 31 N 16g 5.41 .
11 C 16g 32 N 16g 3.46 .
11 C 16g 33 N 16g 8.01 .
11 C 16g 34 N 16g 4.88 .
11 C 16g 35 N 16g 3.69 .
11 C 16g 36 N 16g 3.93 .
11 C 16g 37 N 16g 4.13 .
11 C 16g 38 N 16g 7.58 .
11 C 16g 39 N 16g 2.96 .
11 C 16g 40 N 16g 2.63 .
12 C 16g 13 C 16g 7.38 .
12 C 16g 14 C 16g 4.19 .
12 C 16g 15 C 16g 2.53 .
12 C 16g 16 C 16g 4.44 .
12 C 16g 17 C 16g 5.36 .
12 C 16g 18 C 16g 7.08 .
12 C 16g 19 C 16g 4.64 .
12 C 16g 20 C 16g 4.86 .
12 C 16g 21 C 16g 7.52 .
12 C 16g 22 C 16g 5.92 .
12 C 16g 23 C 16g 3.57 .
12 C 16g 24 C 16g 3.25 .
12 C 16g 25 N 16g 4.89 .
12 C 16g 26 N 16g 6.99 .
12 C 16g 27 N 16g 4.32 .
12 C 16g 28 N 16g 1.17 .
12 C 16g 29 N 16g 7.71 .
12 C 16g 30 N 16g 5.87 .
12 C 16g 31 N 16g 3.46 .
12 C 16g 32 N 16g 5.41 .
12 C 16g 33 N 16g 4.88 .
12 C 16g 34 N 16g 8.01 .
12 C 16g 35 N 16g 3.93 .
12 C 16g 36 N 16g 3.69 .
12 C 16g 37 N 16g 7.58 .
12 C 16g 38 N 16g 4.13 .
12 C 16g 39 N 16g 2.63 .
12 C 16g 40 N 16g 2.96 .
13 C 16g 14 C 16g 3.65 .
13 C 16g 15 C 16g 8.09 .
13 C 16g 16 C 16g 5.33 .
13 C 16g 17 C 16g 3.25 .
13 C 16g 18 C 16g 3.57 .
13 C 16g 19 C 16g 5.92 .
13 C 16g 20 C 16g 7.52 .
13 C 16g 21 C 16g 4.86 .
13 C 16g 22 C 16g 4.64 .
13 C 16g 23 C 16g 7.08 .
13 C 16g 24 C 16g 5.36 .
13 C 16g 25 N 16g 2.96 .
13 C 16g 26 N 16g 2.63 .
13 C 16g 27 N 16g 4.13 .
13 C 16g 28 N 16g 7.58 .
13 C 16g 29 N 16g 3.69 .
13 C 16g 30 N 16g 3.93 .
13 C 16g 31 N 16g 8.01 .
13 C 16g 32 N 16g 4.88 .
13 C 16g 33 N 16g 5.41 .
13 C 16g 34 N 16g 3.46 .
13 C 16g 35 N 16g 5.87 .
13 C 16g 36 N 16g 7.71 .
13 C 16g 37 N 16g 1.17 .
13 C 16g 38 N 16g 4.32 .
13 C 16g 39 N 16g 6.99 .
13 C 16g 40 N 16g 4.89 .
14 C 16g 15 C 16g 5.33 .
14 C 16g 16 C 16g 8.09 .
14 C 16g 17 C 16g 3.57 .
14 C 16g 18 C 16g 3.25 .
14 C 16g 19 C 16g 7.52 .
14 C 16g 20 C 16g 5.92 .
14 C 16g 21 C 16g 4.64 .
14 C 16g 22 C 16g 4.86 .
14 C 16g 23 C 16g 5.36 .
14 C 16g 24 C 16g 7.08 .
14 C 16g 25 N 16g 2.63 .
14 C 16g 26 N 16g 2.96 .
14 C 16g 27 N 16g 7.58 .
14 C 16g 28 N 16g 4.13 .
14 C 16g 29 N 16g 3.93 .
14 C 16g 30 N 16g 3.69 .
14 C 16g 31 N 16g 4.88 .
14 C 16g 32 N 16g 8.01 .
14 C 16g 33 N 16g 3.46 .
14 C 16g 34 N 16g 5.41 .
14 C 16g 35 N 16g 7.71 .
14 C 16g 36 N 16g 5.87 .
14 C 16g 37 N 16g 4.32 .
14 C 16g 38 N 16g 1.17 .
14 C 16g 39 N 16g 4.89 .
14 C 16g 40 N 16g 6.99 .
15 C 16g 16 C 16g 3.65 .
15 C 16g 17 C 16g 5.92 .
15 C 16g 18 C 16g 7.52 .
15 C 16g 19 C 16g 3.25 .
15 C 16g 20 C 16g 3.57 .
15 C 16g 21 C 16g 7.08 .
15 C 16g 22 C 16g 5.36 .
15 C 16g 23 C 16g 4.86 .
15 C 16g 24 C 16g 4.64 .
15 C 16g 25 N 16g 5.87 .
15 C 16g 26 N 16g 7.71 .
15 C 16g 27 N 16g 5.41 .
15 C 16g 28 N 16g 3.46 .
15 C 16g 29 N 16g 6.99 .
15 C 16g 30 N 16g 4.89 .
15 C 16g 31 N 16g 1.17 .
15 C 16g 32 N 16g 4.32 .
15 C 16g 33 N 16g 4.13 .
15 C 16g 34 N 16g 7.58 .
15 C 16g 35 N 16g 2.96 .
15 C 16g 36 N 16g 2.63 .
15 C 16g 37 N 16g 8.01 .
15 C 16g 38 N 16g 4.88 .
15 C 16g 39 N 16g 3.69 .
15 C 16g 40 N 16g 3.93 .
16 C 16g 17 C 16g 7.52 .
16 C 16g 18 C 16g 5.92 .
16 C 16g 19 C 16g 3.57 .
16 C 16g 20 C 16g 3.25 .
16 C 16g 21 C 16g 5.36 .
16 C 16g 22 C 16g 7.08 .
16 C 16g 23 C 16g 4.64 .
16 C 16g 24 C 16g 4.86 .
16 C 16g 25 N 16g 7.71 .
16 C 16g 26 N 16g 5.87 .
16 C 16g 27 N 16g 3.46 .
16 C 16g 28 N 16g 5.41 .
16 C 16g 29 N 16g 4.89 .
16 C 16g 30 N 16g 6.99 .
16 C 16g 31 N 16g 4.32 .
16 C 16g 32 N 16g 1.17 .
16 C 16g 33 N 16g 7.58 .
16 C 16g 34 N 16g 4.13 .
16 C 16g 35 N 16g 2.63 .
16 C 16g 36 N 16g 2.96 .
16 C 16g 37 N 16g 4.88 .
16 C 16g 38 N 16g 8.01 .
16 C 16g 39 N 16g 3.93 .
16 C 16g 40 N 16g 3.69 .
17 C 16g 18 C 16g 3.65 .
17 C 16g 19 C 16g 8.09 .
17 C 16g 20 C 16g 5.33 .
17 C 16g 21 C 16g 4.44 .
17 C 16g 22 C 16g 2.53 .
17 C 16g 23 C 16g 4.19 .
17 C 16g 24 C 16g 7.38 .
17 C 16g 25 N 16g 1.17 .
17 C 16g 26 N 16g 4.32 .
17 C 16g 27 N 16g 6.99 .
17 C 16g 28 N 16g 4.89 .
17 C 16g 29 N 16g 5.41 .
17 C 16g 30 N 16g 3.46 .
17 C 16g 31 N 16g 5.87 .
17 C 16g 32 N 16g 7.71 .
17 C 16g 33 N 16g 3.69 .
17 C 16g 34 N 16g 3.93 .
17 C 16g 35 N 16g 8.01 .
17 C 16g 36 N 16g 4.88 .
17 C 16g 37 N 16g 2.96 .
17 C 16g 38 N 16g 2.63 .
17 C 16g 39 N 16g 4.13 .
17 C 16g 40 N 16g 7.58 .
18 C 16g 19 C 16g 5.33 .
18 C 16g 20 C 16g 8.09 .
18 C 16g 21 C 16g 2.53 .
18 C 16g 22 C 16g 4.44 .
18 C 16g 23 C 16g 7.38 .
18 C 16g 24 C 16g 4.19 .
18 C 16g 25 N 16g 4.32 .
18 C 16g 26 N 16g 1.17 .
18 C 16g 27 N 16g 4.89 .
18 C 16g 28 N 16g 6.99 .
18 C 16g 29 N 16g 3.46 .
18 C 16g 30 N 16g 5.41 .
18 C 16g 31 N 16g 7.71 .
18 C 16g 32 N 16g 5.87 .
18 C 16g 33 N 16g 3.93 .
18 C 16g 34 N 16g 3.69 .
18 C 16g 35 N 16g 4.88 .
18 C 16g 36 N 16g 8.01 .
18 C 16g 37 N 16g 2.63 .
18 C 16g 38 N 16g 2.96 .
18 C 16g 39 N 16g 7.58 .
18 C 16g 40 N 16g 4.13 .
19 C 16g 20 C 16g 3.65 .
19 C 16g 21 C 16g 4.19 .
19 C 16g 22 C 16g 7.38 .
19 C 16g 23 C 16g 4.44 .
19 C 16g 24 C 16g 2.53 .
19 C 16g 25 N 16g 8.01 .
19 C 16g 26 N 16g 4.88 .
19 C 16g 27 N 16g 3.69 .
19 C 16g 28 N 16g 3.93 .
19 C 16g 29 N 16g 4.13 .
19 C 16g 30 N 16g 7.58 .
19 C 16g 31 N 16g 2.96 .
19 C 16g 32 N 16g 2.63 .
19 C 16g 33 N 16g 6.99 .
19 C 16g 34 N 16g 4.89 .
19 C 16g 35 N 16g 1.17 .
19 C 16g 36 N 16g 4.32 .
19 C 16g 37 N 16g 5.87 .
19 C 16g 38 N 16g 7.71 .
19 C 16g 39 N 16g 5.41 .
19 C 16g 40 N 16g 3.46 .
20 C 16g 21 C 16g 7.38 .
20 C 16g 22 C 16g 4.19 .
20 C 16g 23 C 16g 2.53 .
20 C 16g 24 C 16g 4.44 .
20 C 16g 25 N 16g 4.88 .
20 C 16g 26 N 16g 8.01 .
20 C 16g 27 N 16g 3.93 .
20 C 16g 28 N 16g 3.69 .
20 C 16g 29 N 16g 7.58 .
20 C 16g 30 N 16g 4.13 .
20 C 16g 31 N 16g 2.63 .
20 C 16g 32 N 16g 2.96 .
20 C 16g 33 N 16g 4.89 .
20 C 16g 34 N 16g 6.99 .
20 C 16g 35 N 16g 4.32 .
20 C 16g 36 N 16g 1.17 .
20 C 16g 37 N 16g 7.71 .
20 C 16g 38 N 16g 5.87 .
20 C 16g 39 N 16g 3.46 .
20 C 16g 40 N 16g 5.41 .
21 C 16g 22 C 16g 3.65 .
21 C 16g 23 C 16g 8.09 .
21 C 16g 24 C 16g 5.33 .
21 C 16g 25 N 16g 5.41 .
21 C 16g 26 N 16g 3.46 .
21 C 16g 27 N 16g 5.87 .
21 C 16g 28 N 16g 7.71 .
21 C 16g 29 N 16g 1.17 .
21 C 16g 30 N 16g 4.32 .
21 C 16g 31 N 16g 6.99 .
21 C 16g 32 N 16g 4.89 .
21 C 16g 33 N 16g 2.96 .
21 C 16g 34 N 16g 2.63 .
21 C 16g 35 N 16g 4.13 .
21 C 16g 36 N 16g 7.58 .
21 C 16g 37 N 16g 3.69 .
21 C 16g 38 N 16g 3.93 .
21 C 16g 39 N 16g 8.01 .
21 C 16g 40 N 16g 4.88 .
22 C 16g 23 C 16g 5.33 .
22 C 16g 24 C 16g 8.09 .
22 C 16g 25 N 16g 3.46 .
22 C 16g 26 N 16g 5.41 .
22 C 16g 27 N 16g 7.71 .
22 C 16g 28 N 16g 5.87 .
22 C 16g 29 N 16g 4.32 .
22 C 16g 30 N 16g 1.17 .
22 C 16g 31 N 16g 4.89 .
22 C 16g 32 N 16g 6.99 .
22 C 16g 33 N 16g 2.63 .
22 C 16g 34 N 16g 2.96 .
22 C 16g 35 N 16g 7.58 .
22 C 16g 36 N 16g 4.13 .
22 C 16g 37 N 16g 3.93 .
22 C 16g 38 N 16g 3.69 .
22 C 16g 39 N 16g 4.88 .
22 C 16g 40 N 16g 8.01 .
23 C 16g 24 C 16g 3.65 .
23 C 16g 25 N 16g 4.13 .
23 C 16g 26 N 16g 7.58 .
23 C 16g 27 N 16g 2.96 .
23 C 16g 28 N 16g 2.63 .
23 C 16g 29 N 16g 8.01 .
23 C 16g 30 N 16g 4.88 .
23 C 16g 31 N 16g 3.69 .
23 C 16g 32 N 16g 3.93 .
23 C 16g 33 N 16g 5.87 .
23 C 16g 34 N 16g 7.71 .
23 C 16g 35 N 16g 5.41 .
23 C 16g 36 N 16g 3.46 .
23 C 16g 37 N 16g 6.99 .
23 C 16g 38 N 16g 4.89 .
23 C 16g 39 N 16g 1.17 .
23 C 16g 40 N 16g 4.32 .
24 C 16g 25 N 16g 7.58 .
24 C 16g 26 N 16g 4.13 .
24 C 16g 27 N 16g 2.63 .
24 C 16g 28 N 16g 2.96 .
24 C 16g 29 N 16g 4.88 .
24 C 16g 30 N 16g 8.01 .
24 C 16g 31 N 16g 3.93 .
24 C 16g 32 N 16g 3.69 .
24 C 16g 33 N 16g 7.71 .
24 C 16g 34 N 16g 5.87 .
24 C 16g 35 N 16g 3.46 .
24 C 16g 36 N 16g 5.41 .
24 C 16g 37 N 16g 4.89 .
24 C 16g 38 N 16g 6.99 .
24 C 16g 39 N 16g 4.32 .
24 C 16g 40 N 16g 1.17 .
25 N 16g 26 N 16g 4.23 .
25 N 16g 27 N 16g 6.99 .
25 N 16g 28 N 16g 5.28 .
25 N 16g 29 N 16g 5.00 .
25 N 16g 30 N 16g 2.66 .
25 N 16g 31 N 16g 5.92 .
25 N 16g 32 N 16g 7.48 .
25 N 16g 33 N 16g 4.86 .
25 N 16g 34 N 16g 4.56 .
25 N 16g 35 N 16g 8.33 .
25 N 16g 36 N 16g 5.26 .
25 N 16g 37 N 16g 3.10 .
25 N 16g 38 N 16g 3.54 .
25 N 16g 39 N 16g 4.07 .
25 N 16g 40 N 16g 7.64 .
26 N 16g 27 N 16g 5.28 .
26 N 16g 28 N 16g 6.99 .
26 N 16g 29 N 16g 2.66 .
26 N 16g 30 N 16g 5.00 .
26 N 16g 31 N 16g 7.48 .
26 N 16g 32 N 16g 5.92 .
26 N 16g 33 N 16g 4.56 .
26 N 16g 34 N 16g 4.86 .
26 N 16g 35 N 16g 5.26 .
26 N 16g 36 N 16g 8.33 .
26 N 16g 37 N 16g 3.54 .
26 N 16g 38 N 16g 3.10 .
26 N 16g 39 N 16g 7.64 .
26 N 16g 40 N 16g 4.07 .
27 N 16g 28 N 16g 4.23 .
27 N 16g 29 N 16g 5.92 .
27 N 16g 30 N 16g 7.48 .
27 N 16g 31 N 16g 5.00 .
27 N 16g 32 N 16g 2.66 .
27 N 16g 33 N 16g 8.33 .
27 N 16g 34 N 16g 5.26 .
27 N 16g 35 N 16g 4.86 .
27 N 16g 36 N 16g 4.56 .
27 N 16g 37 N 16g 4.07 .
27 N 16g 38 N 16g 7.64 .
27 N 16g 39 N 16g 3.10 .
27 N 16g 40 N 16g 3.54 .
28 N 16g 29 N 16g 7.48 .
28 N 16g 30 N 16g 5.92 .
28 N 16g 31 N 16g 2.66 .
28 N 16g 32 N 16g 5.00 .
28 N 16g 33 N 16g 5.26 .
28 N 16g 34 N 16g 8.33 .
28 N 16g 35 N 16g 4.56 .
28 N 16g 36 N 16g 4.86 .
28 N 16g 37 N 16g 7.64 .
28 N 16g 38 N 16g 4.07 .
28 N 16g 39 N 16g 3.54 .
28 N 16g 40 N 16g 3.10 .
29 N 16g 30 N 16g 4.23 .
29 N 16g 31 N 16g 6.99 .
29 N 16g 32 N 16g 5.28 .
29 N 16g 33 N 16g 3.10 .
29 N 16g 34 N 16g 3.54 .
29 N 16g 35 N 16g 4.07 .
29 N 16g 36 N 16g 7.64 .
29 N 16g 37 N 16g 4.86 .
29 N 16g 38 N 16g 4.56 .
29 N 16g 39 N 16g 8.33 .
29 N 16g 40 N 16g 5.26 .
30 N 16g 31 N 16g 5.28 .
30 N 16g 32 N 16g 6.99 .
30 N 16g 33 N 16g 3.54 .
30 N 16g 34 N 16g 3.10 .
30 N 16g 35 N 16g 7.64 .
30 N 16g 36 N 16g 4.07 .
30 N 16g 37 N 16g 4.56 .
30 N 16g 38 N 16g 4.86 .
30 N 16g 39 N 16g 5.26 .
30 N 16g 40 N 16g 8.33 .
31 N 16g 32 N 16g 4.23 .
31 N 16g 33 N 16g 4.07 .
31 N 16g 34 N 16g 7.64 .
31 N 16g 35 N 16g 3.10 .
31 N 16g 36 N 16g 3.54 .
31 N 16g 37 N 16g 8.33 .
31 N 16g 38 N 16g 5.26 .
31 N 16g 39 N 16g 4.86 .
31 N 16g 40 N 16g 4.56 .
32 N 16g 33 N 16g 7.64 .
32 N 16g 34 N 16g 4.07 .
32 N 16g 35 N 16g 3.54 .
32 N 16g 36 N 16g 3.10 .
32 N 16g 37 N 16g 5.26 .
32 N 16g 38 N 16g 8.33 .
32 N 16g 39 N 16g 4.56 .
32 N 16g 40 N 16g 4.86 .
33 N 16g 34 N 16g 4.23 .
33 N 16g 35 N 16g 6.99 .
33 N 16g 36 N 16g 5.28 .
33 N 16g 37 N 16g 5.00 .
33 N 16g 38 N 16g 2.66 .
33 N 16g 39 N 16g 5.92 .
33 N 16g 40 N 16g 7.48 .
34 N 16g 35 N 16g 5.28 .
34 N 16g 36 N 16g 6.99 .
34 N 16g 37 N 16g 2.66 .
34 N 16g 38 N 16g 5.00 .
34 N 16g 39 N 16g 7.48 .
34 N 16g 40 N 16g 5.92 .
35 N 16g 36 N 16g 4.23 .
35 N 16g 37 N 16g 5.92 .
35 N 16g 38 N 16g 7.48 .
35 N 16g 39 N 16g 5.00 .
35 N 16g 40 N 16g 2.66 .
36 N 16g 37 N 16g 7.48 .
36 N 16g 38 N 16g 5.92 .
36 N 16g 39 N 16g 2.66 .
36 N 16g 40 N 16g 5.00 .
37 N 16g 38 N 16g 4.23 .
37 N 16g 39 N 16g 6.99 .
37 N 16g 40 N 16g 5.28 .
38 N 16g 39 N 16g 5.28 .
38 N 16g 40 N 16g 6.99 .
39 N 16g 40 N 16g 4.23 .
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-1245710
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