Material:

Fe2(CN2)3

ID:

MMD-2293

Explore database:

Compounds with the same formula: Fe2(CN2)3 (2 entries found)
Compounds with the same elements: Fe-C-N (6 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

Fe2(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)

5.2275

b (Å)

5.2275

c (Å)

14.3339

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

339.217

Density (g/cm3)

3.404

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

383.2 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: Fe2(CN2)3

2 entries found

Compounds with the same elements: Fe-C-N

6 entries found

Binary compounds in Fe-C system

19 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in C-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.25 μB/cell

Averaged magnetic moment

0.16 μB/atom

Magnetic polarization, Js = μ0Ms

0.18 T (= 143.2 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 Fe 6c 0.000000 0.000000 0.171857 0.74 . .
2 Fe 6c 0.666667 0.333333 0.161476 0.75 . .
3 Fe 6c 0.666667 0.333333 0.505190 0.76 . .
4 Fe 6c 0.333333 0.666667 0.494810 0.76 . .
5 Fe 6c 0.333333 0.666667 0.838524 0.75 . .
6 Fe 6c 0.000000 0.000000 0.828143 0.74 . .
7 C 9d 0.310034 0.310034 0.000000 0.00 . .
8 C 9d 0.000000 0.689966 0.000000 0.00 . .
9 C 9d 0.356633 0.333333 0.333333 0.00 . .
10 C 9d 0.976701 0.643367 0.333333 0.00 . .
11 C 9d 0.666667 0.023299 0.333333 0.00 . .
12 C 9d 0.023299 0.666667 0.666667 0.00 . .
13 C 9d 0.643367 0.976701 0.666667 0.00 . .
14 C 9d 0.333333 0.356633 0.666667 0.00 . .
15 C 9d 0.689966 0.000000 0.000000 0.00 . .
16 N 18f 0.735970 0.071994 0.083173 0.00 . .
17 N 18f 0.336025 0.264030 0.083173 0.00 . .
18 N 18f 0.928006 0.663975 0.083173 0.00 . .
19 N 18f 0.330642 0.261339 0.250160 0.00 . .
20 N 18f 0.738661 0.069303 0.250160 0.00 . .
21 N 18f 0.930697 0.669358 0.250160 0.00 . .
22 N 18f 0.402636 0.405328 0.416507 0.00 . .
23 N 18f 0.002691 0.597364 0.416507 0.00 . .
24 N 18f 0.594672 0.997309 0.416507 0.00 . .
25 N 18f 0.997309 0.594672 0.583493 0.00 . .
26 N 18f 0.405328 0.402636 0.583493 0.00 . .
27 N 18f 0.597364 0.002691 0.583493 0.00 . .
28 N 18f 0.069303 0.738661 0.749840 0.00 . .
29 N 18f 0.669358 0.930697 0.749840 0.00 . .
30 N 18f 0.261339 0.330642 0.749840 0.00 . .
31 N 18f 0.663975 0.928006 0.916827 0.00 . .
32 N 18f 0.071994 0.735970 0.916827 0.00 . .
33 N 18f 0.264030 0.336025 0.916827 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 Fe 6c 2 Fe 6c 3.02 .
1 Fe 6c 3 Fe 6c 5.65 .
1 Fe 6c 4 Fe 6c 5.53 .
1 Fe 6c 5 Fe 6c 5.65 .
1 Fe 6c 6 Fe 6c 4.93 .
1 Fe 6c 7 C 9d 2.95 .
1 Fe 6c 8 C 9d 2.95 .
1 Fe 6c 9 C 9d 2.94 .
1 Fe 6c 10 C 9d 2.94 .
1 Fe 6c 11 C 9d 2.94 .
1 Fe 6c 12 C 9d 7.32 .
1 Fe 6c 13 C 9d 7.32 .
1 Fe 6c 14 C 9d 7.32 .
1 Fe 6c 15 C 9d 2.95 .
1 Fe 6c 16 N 18f 2.04 .
1 Fe 6c 17 N 18f 2.04 .
1 Fe 6c 18 N 18f 2.04 .
1 Fe 6c 19 N 18f 1.94 .
1 Fe 6c 20 N 18f 1.94 .
1 Fe 6c 21 N 18f 1.94 .
1 Fe 6c 22 N 18f 4.09 .
1 Fe 6c 23 N 18f 4.09 .
1 Fe 6c 24 N 18f 4.09 .
1 Fe 6c 25 N 18f 6.27 .
1 Fe 6c 26 N 18f 6.27 .
1 Fe 6c 27 N 18f 6.27 .
1 Fe 6c 28 N 18f 6.25 .
1 Fe 6c 29 N 18f 6.25 .
1 Fe 6c 30 N 18f 6.25 .
1 Fe 6c 31 N 18f 3.99 .
1 Fe 6c 32 N 18f 3.99 .
1 Fe 6c 33 N 18f 3.99 .
2 Fe 6c 3 Fe 6c 4.93 .
2 Fe 6c 4 Fe 6c 5.65 .
2 Fe 6c 5 Fe 6c 5.53 .
2 Fe 6c 6 Fe 6c 5.65 .
2 Fe 6c 7 C 9d 2.94 .
2 Fe 6c 8 C 9d 2.94 .
2 Fe 6c 9 C 9d 2.95 .
2 Fe 6c 10 C 9d 2.95 .
2 Fe 6c 11 C 9d 2.95 .
2 Fe 6c 12 C 9d 7.32 .
2 Fe 6c 13 C 9d 7.32 .
2 Fe 6c 14 C 9d 7.32 .
2 Fe 6c 15 C 9d 2.94 .
2 Fe 6c 16 N 18f 1.94 .
2 Fe 6c 17 N 18f 1.94 .
2 Fe 6c 18 N 18f 1.94 .
2 Fe 6c 19 N 18f 2.04 .
2 Fe 6c 20 N 18f 2.04 .
2 Fe 6c 21 N 18f 2.04 .
2 Fe 6c 22 N 18f 3.99 .
2 Fe 6c 23 N 18f 3.99 .
2 Fe 6c 24 N 18f 3.99 .
2 Fe 6c 25 N 18f 6.25 .
2 Fe 6c 26 N 18f 6.25 .
2 Fe 6c 27 N 18f 6.25 .
2 Fe 6c 28 N 18f 6.27 .
2 Fe 6c 29 N 18f 6.27 .
2 Fe 6c 30 N 18f 6.27 .
2 Fe 6c 31 N 18f 4.09 .
2 Fe 6c 32 N 18f 4.09 .
2 Fe 6c 33 N 18f 4.09 .
3 Fe 6c 4 Fe 6c 3.02 .
3 Fe 6c 5 Fe 6c 5.65 .
3 Fe 6c 6 Fe 6c 5.53 .
3 Fe 6c 7 C 9d 7.32 .
3 Fe 6c 8 C 9d 7.32 .
3 Fe 6c 9 C 9d 2.95 .
3 Fe 6c 10 C 9d 2.95 .
3 Fe 6c 11 C 9d 2.95 .
3 Fe 6c 12 C 9d 2.94 .
3 Fe 6c 13 C 9d 2.94 .
3 Fe 6c 14 C 9d 2.94 .
3 Fe 6c 15 C 9d 7.32 .
3 Fe 6c 16 N 18f 6.25 .
3 Fe 6c 17 N 18f 6.25 .
3 Fe 6c 18 N 18f 6.25 .
3 Fe 6c 19 N 18f 3.99 .
3 Fe 6c 20 N 18f 3.99 .
3 Fe 6c 21 N 18f 3.99 .
3 Fe 6c 22 N 18f 2.04 .
3 Fe 6c 23 N 18f 2.04 .
3 Fe 6c 24 N 18f 2.04 .
3 Fe 6c 25 N 18f 1.94 .
3 Fe 6c 26 N 18f 1.94 .
3 Fe 6c 27 N 18f 1.94 .
3 Fe 6c 28 N 18f 4.09 .
3 Fe 6c 29 N 18f 4.09 .
3 Fe 6c 30 N 18f 4.09 .
3 Fe 6c 31 N 18f 6.27 .
3 Fe 6c 32 N 18f 6.27 .
3 Fe 6c 33 N 18f 6.27 .
4 Fe 6c 5 Fe 6c 4.93 .
4 Fe 6c 6 Fe 6c 5.65 .
4 Fe 6c 7 C 9d 7.32 .
4 Fe 6c 8 C 9d 7.32 .
4 Fe 6c 9 C 9d 2.94 .
4 Fe 6c 10 C 9d 2.94 .
4 Fe 6c 11 C 9d 2.94 .
4 Fe 6c 12 C 9d 2.95 .
4 Fe 6c 13 C 9d 2.95 .
4 Fe 6c 14 C 9d 2.95 .
4 Fe 6c 15 C 9d 7.32 .
4 Fe 6c 16 N 18f 6.27 .
4 Fe 6c 17 N 18f 6.27 .
4 Fe 6c 18 N 18f 6.27 .
4 Fe 6c 19 N 18f 4.09 .
4 Fe 6c 20 N 18f 4.09 .
4 Fe 6c 21 N 18f 4.09 .
4 Fe 6c 22 N 18f 1.94 .
4 Fe 6c 23 N 18f 1.94 .
4 Fe 6c 24 N 18f 1.94 .
4 Fe 6c 25 N 18f 2.04 .
4 Fe 6c 26 N 18f 2.04 .
4 Fe 6c 27 N 18f 2.04 .
4 Fe 6c 28 N 18f 3.99 .
4 Fe 6c 29 N 18f 3.99 .
4 Fe 6c 30 N 18f 3.99 .
4 Fe 6c 31 N 18f 6.25 .
4 Fe 6c 32 N 18f 6.25 .
4 Fe 6c 33 N 18f 6.25 .
5 Fe 6c 6 Fe 6c 3.02 .
5 Fe 6c 7 C 9d 2.94 .
5 Fe 6c 8 C 9d 2.94 .
5 Fe 6c 9 C 9d 7.32 .
5 Fe 6c 10 C 9d 7.32 .
5 Fe 6c 11 C 9d 7.32 .
5 Fe 6c 12 C 9d 2.95 .
5 Fe 6c 13 C 9d 2.95 .
5 Fe 6c 14 C 9d 2.95 .
5 Fe 6c 15 C 9d 2.94 .
5 Fe 6c 16 N 18f 4.09 .
5 Fe 6c 17 N 18f 4.09 .
5 Fe 6c 18 N 18f 4.09 .
5 Fe 6c 19 N 18f 6.27 .
5 Fe 6c 20 N 18f 6.27 .
5 Fe 6c 21 N 18f 6.27 .
5 Fe 6c 22 N 18f 6.25 .
5 Fe 6c 23 N 18f 6.25 .
5 Fe 6c 24 N 18f 6.25 .
5 Fe 6c 25 N 18f 3.99 .
5 Fe 6c 26 N 18f 3.99 .
5 Fe 6c 27 N 18f 3.99 .
5 Fe 6c 28 N 18f 2.04 .
5 Fe 6c 29 N 18f 2.04 .
5 Fe 6c 30 N 18f 2.04 .
5 Fe 6c 31 N 18f 1.94 .
5 Fe 6c 32 N 18f 1.94 .
5 Fe 6c 33 N 18f 1.94 .
6 Fe 6c 7 C 9d 2.95 .
6 Fe 6c 8 C 9d 2.95 .
6 Fe 6c 9 C 9d 7.32 .
6 Fe 6c 10 C 9d 7.32 .
6 Fe 6c 11 C 9d 7.32 .
6 Fe 6c 12 C 9d 2.94 .
6 Fe 6c 13 C 9d 2.94 .
6 Fe 6c 14 C 9d 2.94 .
6 Fe 6c 15 C 9d 2.95 .
6 Fe 6c 16 N 18f 3.99 .
6 Fe 6c 17 N 18f 3.99 .
6 Fe 6c 18 N 18f 3.99 .
6 Fe 6c 19 N 18f 6.25 .
6 Fe 6c 20 N 18f 6.25 .
6 Fe 6c 21 N 18f 6.25 .
6 Fe 6c 22 N 18f 6.27 .
6 Fe 6c 23 N 18f 6.27 .
6 Fe 6c 24 N 18f 6.27 .
6 Fe 6c 25 N 18f 4.09 .
6 Fe 6c 26 N 18f 4.09 .
6 Fe 6c 27 N 18f 4.09 .
6 Fe 6c 28 N 18f 1.94 .
6 Fe 6c 29 N 18f 1.94 .
6 Fe 6c 30 N 18f 1.94 .
6 Fe 6c 31 N 18f 2.04 .
6 Fe 6c 32 N 18f 2.04 .
6 Fe 6c 33 N 18f 2.04 .
7 C 9d 8 C 9d 2.81 .
7 C 9d 9 C 9d 4.78 .
7 C 9d 10 C 9d 5.65 .
7 C 9d 11 C 9d 5.60 .
7 C 9d 12 C 9d 5.60 .
7 C 9d 13 C 9d 5.65 .
7 C 9d 14 C 9d 4.78 .
7 C 9d 15 C 9d 2.81 .
7 C 9d 16 N 18f 2.87 .
7 C 9d 17 N 18f 1.24 .
7 C 9d 18 N 18f 3.05 .
7 C 9d 19 N 18f 3.60 .
7 C 9d 20 N 18f 4.43 .
7 C 9d 21 N 18f 4.56 .
7 C 9d 22 N 18f 5.99 .
7 C 9d 23 N 18f 6.55 .
7 C 9d 24 N 18f 6.55 .
7 C 9d 25 N 18f 6.55 .
7 C 9d 26 N 18f 5.99 .
7 C 9d 27 N 18f 6.55 .
7 C 9d 28 N 18f 4.43 .
7 C 9d 29 N 18f 4.56 .
7 C 9d 30 N 18f 3.60 .
7 C 9d 31 N 18f 3.05 .
7 C 9d 32 N 18f 2.87 .
7 C 9d 33 N 18f 1.24 .
8 C 9d 9 C 9d 5.60 .
8 C 9d 10 C 9d 4.78 .
8 C 9d 11 C 9d 5.65 .
8 C 9d 12 C 9d 4.78 .
8 C 9d 13 C 9d 5.60 .
8 C 9d 14 C 9d 5.65 .
8 C 9d 15 C 9d 2.81 .
8 C 9d 16 N 18f 3.05 .
8 C 9d 17 N 18f 2.87 .
8 C 9d 18 N 18f 1.24 .
8 C 9d 19 N 18f 4.43 .
8 C 9d 20 N 18f 4.56 .
8 C 9d 21 N 18f 3.60 .
8 C 9d 22 N 18f 6.55 .
8 C 9d 23 N 18f 5.99 .
8 C 9d 24 N 18f 6.55 .
8 C 9d 25 N 18f 5.99 .
8 C 9d 26 N 18f 6.55 .
8 C 9d 27 N 18f 6.55 .
8 C 9d 28 N 18f 3.60 .
8 C 9d 29 N 18f 4.43 .
8 C 9d 30 N 18f 4.56 .
8 C 9d 31 N 18f 2.87 .
8 C 9d 32 N 18f 1.24 .
8 C 9d 33 N 18f 3.05 .
9 C 9d 10 C 9d 2.81 .
9 C 9d 11 C 9d 2.81 .
9 C 9d 12 C 9d 5.65 .
9 C 9d 13 C 9d 5.60 .
9 C 9d 14 C 9d 4.78 .
9 C 9d 15 C 9d 5.65 .
9 C 9d 16 N 18f 4.56 .
9 C 9d 17 N 18f 3.60 .
9 C 9d 18 N 18f 4.43 .
9 C 9d 19 N 18f 1.24 .
9 C 9d 20 N 18f 3.05 .
9 C 9d 21 N 18f 2.87 .
9 C 9d 22 N 18f 1.24 .
9 C 9d 23 N 18f 3.05 .
9 C 9d 24 N 18f 2.87 .
9 C 9d 25 N 18f 4.56 .
9 C 9d 26 N 18f 3.60 .
9 C 9d 27 N 18f 4.43 .
9 C 9d 28 N 18f 6.55 .
9 C 9d 29 N 18f 6.55 .
9 C 9d 30 N 18f 5.99 .
9 C 9d 31 N 18f 6.55 .
9 C 9d 32 N 18f 6.55 .
9 C 9d 33 N 18f 5.99 .
10 C 9d 11 C 9d 2.81 .
10 C 9d 12 C 9d 4.78 .
10 C 9d 13 C 9d 5.65 .
10 C 9d 14 C 9d 5.60 .
10 C 9d 15 C 9d 5.60 .
10 C 9d 16 N 18f 4.43 .
10 C 9d 17 N 18f 4.56 .
10 C 9d 18 N 18f 3.60 .
10 C 9d 19 N 18f 3.05 .
10 C 9d 20 N 18f 2.87 .
10 C 9d 21 N 18f 1.24 .
10 C 9d 22 N 18f 2.87 .
10 C 9d 23 N 18f 1.24 .
10 C 9d 24 N 18f 3.05 .
10 C 9d 25 N 18f 3.60 .
10 C 9d 26 N 18f 4.43 .
10 C 9d 27 N 18f 4.56 .
10 C 9d 28 N 18f 5.99 .
10 C 9d 29 N 18f 6.55 .
10 C 9d 30 N 18f 6.55 .
10 C 9d 31 N 18f 6.55 .
10 C 9d 32 N 18f 5.99 .
10 C 9d 33 N 18f 6.55 .
11 C 9d 12 C 9d 5.60 .
11 C 9d 13 C 9d 4.78 .
11 C 9d 14 C 9d 5.65 .
11 C 9d 15 C 9d 4.78 .
11 C 9d 16 N 18f 3.60 .
11 C 9d 17 N 18f 4.43 .
11 C 9d 18 N 18f 4.56 .
11 C 9d 19 N 18f 2.87 .
11 C 9d 20 N 18f 1.24 .
11 C 9d 21 N 18f 3.05 .
11 C 9d 22 N 18f 3.05 .
11 C 9d 23 N 18f 2.87 .
11 C 9d 24 N 18f 1.24 .
11 C 9d 25 N 18f 4.43 .
11 C 9d 26 N 18f 4.56 .
11 C 9d 27 N 18f 3.60 .
11 C 9d 28 N 18f 6.55 .
11 C 9d 29 N 18f 5.99 .
11 C 9d 30 N 18f 6.55 .
11 C 9d 31 N 18f 5.99 .
11 C 9d 32 N 18f 6.55 .
11 C 9d 33 N 18f 6.55 .
12 C 9d 13 C 9d 2.81 .
12 C 9d 14 C 9d 2.81 .
12 C 9d 15 C 9d 5.65 .
12 C 9d 16 N 18f 6.55 .
12 C 9d 17 N 18f 6.55 .
12 C 9d 18 N 18f 5.99 .
12 C 9d 19 N 18f 6.55 .
12 C 9d 20 N 18f 6.55 .
12 C 9d 21 N 18f 5.99 .
12 C 9d 22 N 18f 4.56 .
12 C 9d 23 N 18f 3.60 .
12 C 9d 24 N 18f 4.43 .
12 C 9d 25 N 18f 1.24 .
12 C 9d 26 N 18f 3.05 .
12 C 9d 27 N 18f 2.87 .
12 C 9d 28 N 18f 1.24 .
12 C 9d 29 N 18f 3.05 .
12 C 9d 30 N 18f 2.87 .
12 C 9d 31 N 18f 4.56 .
12 C 9d 32 N 18f 3.60 .
12 C 9d 33 N 18f 4.43 .
13 C 9d 14 C 9d 2.81 .
13 C 9d 15 C 9d 4.78 .
13 C 9d 16 N 18f 5.99 .
13 C 9d 17 N 18f 6.55 .
13 C 9d 18 N 18f 6.55 .
13 C 9d 19 N 18f 6.55 .
13 C 9d 20 N 18f 5.99 .
13 C 9d 21 N 18f 6.55 .
13 C 9d 22 N 18f 4.43 .
13 C 9d 23 N 18f 4.56 .
13 C 9d 24 N 18f 3.60 .
13 C 9d 25 N 18f 3.05 .
13 C 9d 26 N 18f 2.87 .
13 C 9d 27 N 18f 1.24 .
13 C 9d 28 N 18f 2.87 .
13 C 9d 29 N 18f 1.24 .
13 C 9d 30 N 18f 3.05 .
13 C 9d 31 N 18f 3.60 .
13 C 9d 32 N 18f 4.43 .
13 C 9d 33 N 18f 4.56 .
14 C 9d 15 C 9d 5.60 .
14 C 9d 16 N 18f 6.55 .
14 C 9d 17 N 18f 5.99 .
14 C 9d 18 N 18f 6.55 .
14 C 9d 19 N 18f 5.99 .
14 C 9d 20 N 18f 6.55 .
14 C 9d 21 N 18f 6.55 .
14 C 9d 22 N 18f 3.60 .
14 C 9d 23 N 18f 4.43 .
14 C 9d 24 N 18f 4.56 .
14 C 9d 25 N 18f 2.87 .
14 C 9d 26 N 18f 1.24 .
14 C 9d 27 N 18f 3.05 .
14 C 9d 28 N 18f 3.05 .
14 C 9d 29 N 18f 2.87 .
14 C 9d 30 N 18f 1.24 .
14 C 9d 31 N 18f 4.43 .
14 C 9d 32 N 18f 4.56 .
14 C 9d 33 N 18f 3.60 .
15 C 9d 16 N 18f 1.24 .
15 C 9d 17 N 18f 3.05 .
15 C 9d 18 N 18f 2.87 .
15 C 9d 19 N 18f 4.56 .
15 C 9d 20 N 18f 3.60 .
15 C 9d 21 N 18f 4.43 .
15 C 9d 22 N 18f 6.55 .
15 C 9d 23 N 18f 6.55 .
15 C 9d 24 N 18f 5.99 .
15 C 9d 25 N 18f 6.55 .
15 C 9d 26 N 18f 6.55 .
15 C 9d 27 N 18f 5.99 .
15 C 9d 28 N 18f 4.56 .
15 C 9d 29 N 18f 3.60 .
15 C 9d 30 N 18f 4.43 .
15 C 9d 31 N 18f 1.24 .
15 C 9d 32 N 18f 3.05 .
15 C 9d 33 N 18f 2.87 .
16 N 18f 17 N 18f 2.73 .
16 N 18f 18 N 18f 2.73 .
16 N 18f 19 N 18f 3.65 .
16 N 18f 20 N 18f 2.39 .
16 N 18f 21 N 18f 3.65 .
16 N 18f 22 N 18f 5.65 .
16 N 18f 23 N 18f 5.34 .
16 N 18f 24 N 18f 4.82 .
16 N 18f 25 N 18f 7.54 .
16 N 18f 26 N 18f 7.76 .
16 N 18f 27 N 18f 7.19 .
16 N 18f 28 N 18f 5.65 .
16 N 18f 29 N 18f 4.82 .
16 N 18f 30 N 18f 5.34 .
16 N 18f 31 N 18f 2.47 .
16 N 18f 32 N 18f 3.84 .
16 N 18f 33 N 18f 3.38 .
17 N 18f 18 N 18f 2.73 .
17 N 18f 19 N 18f 2.39 .
17 N 18f 20 N 18f 3.65 .
17 N 18f 21 N 18f 3.65 .
17 N 18f 22 N 18f 4.82 .
17 N 18f 23 N 18f 5.65 .
17 N 18f 24 N 18f 5.34 .
17 N 18f 25 N 18f 7.76 .
17 N 18f 26 N 18f 7.19 .
17 N 18f 27 N 18f 7.54 .
17 N 18f 28 N 18f 5.34 .
17 N 18f 29 N 18f 5.65 .
17 N 18f 30 N 18f 4.82 .
17 N 18f 31 N 18f 3.84 .
17 N 18f 32 N 18f 3.38 .
17 N 18f 33 N 18f 2.47 .
18 N 18f 19 N 18f 3.65 .
18 N 18f 20 N 18f 3.65 .
18 N 18f 21 N 18f 2.39 .
18 N 18f 22 N 18f 5.34 .
18 N 18f 23 N 18f 4.82 .
18 N 18f 24 N 18f 5.65 .
18 N 18f 25 N 18f 7.19 .
18 N 18f 26 N 18f 7.54 .
18 N 18f 27 N 18f 7.76 .
18 N 18f 28 N 18f 4.82 .
18 N 18f 29 N 18f 5.34 .
18 N 18f 30 N 18f 5.65 .
18 N 18f 31 N 18f 3.38 .
18 N 18f 32 N 18f 2.47 .
18 N 18f 33 N 18f 3.84 .
19 N 18f 20 N 18f 2.73 .
19 N 18f 21 N 18f 2.73 .
19 N 18f 22 N 18f 2.47 .
19 N 18f 23 N 18f 3.84 .
19 N 18f 24 N 18f 3.38 .
19 N 18f 25 N 18f 5.65 .
19 N 18f 26 N 18f 4.82 .
19 N 18f 27 N 18f 5.34 .
19 N 18f 28 N 18f 7.54 .
19 N 18f 29 N 18f 7.76 .
19 N 18f 30 N 18f 7.19 .
19 N 18f 31 N 18f 5.65 .
19 N 18f 32 N 18f 5.34 .
19 N 18f 33 N 18f 4.82 .
20 N 18f 21 N 18f 2.73 .
20 N 18f 22 N 18f 3.84 .
20 N 18f 23 N 18f 3.38 .
20 N 18f 24 N 18f 2.47 .
20 N 18f 25 N 18f 5.34 .
20 N 18f 26 N 18f 5.65 .
20 N 18f 27 N 18f 4.82 .
20 N 18f 28 N 18f 7.76 .
20 N 18f 29 N 18f 7.19 .
20 N 18f 30 N 18f 7.54 .
20 N 18f 31 N 18f 4.82 .
20 N 18f 32 N 18f 5.65 .
20 N 18f 33 N 18f 5.34 .
21 N 18f 22 N 18f 3.38 .
21 N 18f 23 N 18f 2.47 .
21 N 18f 24 N 18f 3.84 .
21 N 18f 25 N 18f 4.82 .
21 N 18f 26 N 18f 5.34 .
21 N 18f 27 N 18f 5.65 .
21 N 18f 28 N 18f 7.19 .
21 N 18f 29 N 18f 7.54 .
21 N 18f 30 N 18f 7.76 .
21 N 18f 31 N 18f 5.34 .
21 N 18f 32 N 18f 4.82 .
21 N 18f 33 N 18f 5.65 .
22 N 18f 23 N 18f 2.73 .
22 N 18f 24 N 18f 2.73 .
22 N 18f 25 N 18f 3.65 .
22 N 18f 26 N 18f 2.39 .
22 N 18f 27 N 18f 3.65 .
22 N 18f 28 N 18f 5.65 .
22 N 18f 29 N 18f 5.34 .
22 N 18f 30 N 18f 4.82 .
22 N 18f 31 N 18f 7.54 .
22 N 18f 32 N 18f 7.76 .
22 N 18f 33 N 18f 7.19 .
23 N 18f 24 N 18f 2.73 .
23 N 18f 25 N 18f 2.39 .
23 N 18f 26 N 18f 3.65 .
23 N 18f 27 N 18f 3.65 .
23 N 18f 28 N 18f 4.82 .
23 N 18f 29 N 18f 5.65 .
23 N 18f 30 N 18f 5.34 .
23 N 18f 31 N 18f 7.76 .
23 N 18f 32 N 18f 7.19 .
23 N 18f 33 N 18f 7.54 .
24 N 18f 25 N 18f 3.65 .
24 N 18f 26 N 18f 3.65 .
24 N 18f 27 N 18f 2.39 .
24 N 18f 28 N 18f 5.34 .
24 N 18f 29 N 18f 4.82 .
24 N 18f 30 N 18f 5.65 .
24 N 18f 31 N 18f 7.19 .
24 N 18f 32 N 18f 7.54 .
24 N 18f 33 N 18f 7.76 .
25 N 18f 26 N 18f 2.73 .
25 N 18f 27 N 18f 2.73 .
25 N 18f 28 N 18f 2.47 .
25 N 18f 29 N 18f 3.84 .
25 N 18f 30 N 18f 3.38 .
25 N 18f 31 N 18f 5.65 .
25 N 18f 32 N 18f 4.82 .
25 N 18f 33 N 18f 5.34 .
26 N 18f 27 N 18f 2.73 .
26 N 18f 28 N 18f 3.84 .
26 N 18f 29 N 18f 3.38 .
26 N 18f 30 N 18f 2.47 .
26 N 18f 31 N 18f 5.34 .
26 N 18f 32 N 18f 5.65 .
26 N 18f 33 N 18f 4.82 .
27 N 18f 28 N 18f 3.38 .
27 N 18f 29 N 18f 2.47 .
27 N 18f 30 N 18f 3.84 .
27 N 18f 31 N 18f 4.82 .
27 N 18f 32 N 18f 5.34 .
27 N 18f 33 N 18f 5.65 .
28 N 18f 29 N 18f 2.73 .
28 N 18f 30 N 18f 2.73 .
28 N 18f 31 N 18f 3.65 .
28 N 18f 32 N 18f 2.39 .
28 N 18f 33 N 18f 3.65 .
29 N 18f 30 N 18f 2.73 .
29 N 18f 31 N 18f 2.39 .
29 N 18f 32 N 18f 3.65 .
29 N 18f 33 N 18f 3.65 .
30 N 18f 31 N 18f 3.65 .
30 N 18f 32 N 18f 3.65 .
30 N 18f 33 N 18f 2.39 .
31 N 18f 32 N 18f 2.73 .
31 N 18f 33 N 18f 2.73 .
32 N 18f 33 N 18f 2.73 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1245833
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: