Material:

Mn(C4N3)2

ID:

MMD-2952

Explore database:

Compounds with the same formula: Mn(C4N3)2 (2 entries found)
Compounds with the same elements: Mn-C-N (9 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

Mn(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)

7.1204

b (Å)

5.0879

c (Å)

10.2293

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

370.579

Density (g/cm3)

2.107

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

306.6 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: Mn(C4N3)2

2 entries found

Compounds with the same elements: Mn-C-N

9 entries found

Binary compounds in Mn-C system

4 entries found

Binary compounds in Mn-N system

12 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 Mn 2a 0.000000 0.500000 0.500000 0.78 . .
2 Mn 2a 0.000000 0.000000 0.000000 0.78 . .
3 C 4h 0.622095 0.000000 0.759159 -0.00 . .
4 C 4h 0.622095 0.500000 0.740841 -0.00 . .
5 C 4h 0.377905 0.000000 0.240841 -0.00 . .
6 C 4h 0.377905 0.500000 0.259159 -0.00 . .
7 C 4h 0.426097 0.000000 0.662141 0.01 . .
8 C 4h 0.426097 0.500000 0.837859 0.01 . .
9 C 4h 0.573903 0.000000 0.337859 0.01 . .
10 C 4h 0.573903 0.500000 0.162141 0.01 . .
11 C 8i 0.311469 0.166788 0.616157 -0.00 . .
12 C 8i 0.311469 0.333212 0.883843 -0.00 . .
13 C 8i 0.688531 0.166788 0.383843 -0.00 . .
14 C 8i 0.311469 0.666788 0.883843 -0.00 . .
15 C 8i 0.688531 0.833212 0.383843 -0.00 . .
16 C 8i 0.688531 0.666788 0.116157 -0.00 . .
17 C 8i 0.311469 0.833212 0.616157 -0.00 . .
18 C 8i 0.688531 0.333212 0.116157 -0.00 . .
19 N 8i 0.205189 0.299778 0.573828 0.00 . .
20 N 8i 0.205189 0.200222 0.926172 0.00 . .
21 N 8i 0.794811 0.299778 0.426172 0.00 . .
22 N 8i 0.205189 0.799778 0.926172 0.00 . .
23 N 8i 0.794811 0.700222 0.426172 0.00 . .
24 N 8i 0.794811 0.799778 0.073828 0.00 . .
25 N 8i 0.205189 0.700222 0.573828 0.00 . .
26 N 8i 0.794811 0.200222 0.073828 0.00 . .
27 N 4h 0.777499 0.000000 0.844171 0.00 . .
28 N 4h 0.777499 0.500000 0.655829 0.00 . .
29 N 4h 0.222501 0.000000 0.155829 0.00 . .
30 N 4h 0.222501 0.500000 0.344171 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 Mn 2a 2 Mn 2a 5.71 .
1 Mn 2a 3 C 4h 4.55 .
1 Mn 2a 4 C 4h 3.65 .
1 Mn 2a 5 C 4h 4.55 .
1 Mn 2a 6 C 4h 3.65 .
1 Mn 2a 7 C 4h 4.29 .
1 Mn 2a 8 C 4h 4.60 .
1 Mn 2a 9 C 4h 4.29 .
1 Mn 2a 10 C 4h 4.60 .
1 Mn 2a 11 C 8i 3.03 .
1 Mn 2a 12 C 8i 4.59 .
1 Mn 2a 13 C 8i 3.03 .
1 Mn 2a 14 C 8i 4.59 .
1 Mn 2a 15 C 8i 3.03 .
1 Mn 2a 16 C 8i 4.59 .
1 Mn 2a 17 C 8i 3.03 .
1 Mn 2a 18 C 8i 4.59 .
1 Mn 2a 19 N 8i 1.93 .
1 Mn 2a 20 N 8i 4.84 .
1 Mn 2a 21 N 8i 1.93 .
1 Mn 2a 22 N 8i 4.84 .
1 Mn 2a 23 N 8i 1.93 .
1 Mn 2a 24 N 8i 4.84 .
1 Mn 2a 25 N 8i 1.93 .
1 Mn 2a 26 N 8i 4.84 .
1 Mn 2a 27 N 4h 4.62 .
1 Mn 2a 28 N 4h 2.25 .
1 Mn 2a 29 N 4h 4.62 .
1 Mn 2a 30 N 4h 2.25 .
2 Mn 2a 3 C 4h 3.65 .
2 Mn 2a 4 C 4h 4.55 .
2 Mn 2a 5 C 4h 3.65 .
2 Mn 2a 6 C 4h 4.55 .
2 Mn 2a 7 C 4h 4.60 .
2 Mn 2a 8 C 4h 4.29 .
2 Mn 2a 9 C 4h 4.60 .
2 Mn 2a 10 C 4h 4.29 .
2 Mn 2a 11 C 8i 4.59 .
2 Mn 2a 12 C 8i 3.03 .
2 Mn 2a 13 C 8i 4.59 .
2 Mn 2a 14 C 8i 3.03 .
2 Mn 2a 15 C 8i 4.59 .
2 Mn 2a 16 C 8i 3.03 .
2 Mn 2a 17 C 8i 4.59 .
2 Mn 2a 18 C 8i 3.03 .
2 Mn 2a 19 N 8i 4.84 .
2 Mn 2a 20 N 8i 1.93 .
2 Mn 2a 21 N 8i 4.84 .
2 Mn 2a 22 N 8i 1.93 .
2 Mn 2a 23 N 8i 4.84 .
2 Mn 2a 24 N 8i 1.93 .
2 Mn 2a 25 N 8i 4.84 .
2 Mn 2a 26 N 8i 1.93 .
2 Mn 2a 27 N 4h 2.25 .
2 Mn 2a 28 N 4h 4.62 .
2 Mn 2a 29 N 4h 2.25 .
2 Mn 2a 30 N 4h 4.62 .
3 C 4h 4 C 4h 2.55 .
3 C 4h 5 C 4h 5.23 .
3 C 4h 6 C 4h 5.97 .
3 C 4h 7 C 4h 1.71 .
3 C 4h 8 C 4h 3.01 .
3 C 4h 9 C 4h 4.32 .
3 C 4h 10 C 4h 4.86 .
3 C 4h 11 C 8i 2.78 .
3 C 4h 12 C 8i 3.06 .
3 C 4h 13 C 8i 3.96 .
3 C 4h 14 C 8i 3.06 .
3 C 4h 15 C 8i 3.96 .
3 C 4h 16 C 8i 4.05 .
3 C 4h 17 C 8i 2.78 .
3 C 4h 18 C 8i 4.05 .
3 C 4h 19 N 8i 3.84 .
3 C 4h 20 N 8i 3.57 .
3 C 4h 21 N 8i 3.93 .
3 C 4h 22 N 8i 3.57 .
3 C 4h 23 N 8i 3.93 .
3 C 4h 24 N 8i 3.59 .
3 C 4h 25 N 8i 3.84 .
3 C 4h 26 N 8i 3.59 .
3 C 4h 27 N 4h 1.41 .
3 C 4h 28 N 4h 2.97 .
3 C 4h 29 N 4h 4.96 .
3 C 4h 30 N 4h 5.71 .
4 C 4h 5 C 4h 5.97 .
4 C 4h 6 C 4h 5.23 .
4 C 4h 7 C 4h 3.01 .
4 C 4h 8 C 4h 1.71 .
4 C 4h 9 C 4h 4.86 .
4 C 4h 10 C 4h 4.32 .
4 C 4h 11 C 8i 3.06 .
4 C 4h 12 C 8i 2.78 .
4 C 4h 13 C 8i 4.05 .
4 C 4h 14 C 8i 2.78 .
4 C 4h 15 C 8i 4.05 .
4 C 4h 16 C 8i 3.96 .
4 C 4h 17 C 8i 3.06 .
4 C 4h 18 C 8i 3.96 .
4 C 4h 19 N 8i 3.57 .
4 C 4h 20 N 8i 3.84 .
4 C 4h 21 N 8i 3.59 .
4 C 4h 22 N 8i 3.84 .
4 C 4h 23 N 8i 3.59 .
4 C 4h 24 N 8i 3.93 .
4 C 4h 25 N 8i 3.57 .
4 C 4h 26 N 8i 3.93 .
4 C 4h 27 N 4h 2.97 .
4 C 4h 28 N 4h 1.41 .
4 C 4h 29 N 4h 5.71 .
4 C 4h 30 N 4h 4.96 .
5 C 4h 6 C 4h 2.55 .
5 C 4h 7 C 4h 4.32 .
5 C 4h 8 C 4h 4.86 .
5 C 4h 9 C 4h 1.71 .
5 C 4h 10 C 4h 3.01 .
5 C 4h 11 C 8i 3.96 .
5 C 4h 12 C 8i 4.05 .
5 C 4h 13 C 8i 2.78 .
5 C 4h 14 C 8i 4.05 .
5 C 4h 15 C 8i 2.78 .
5 C 4h 16 C 8i 3.06 .
5 C 4h 17 C 8i 3.96 .
5 C 4h 18 C 8i 3.06 .
5 C 4h 19 N 8i 3.93 .
5 C 4h 20 N 8i 3.59 .
5 C 4h 21 N 8i 3.84 .
5 C 4h 22 N 8i 3.59 .
5 C 4h 23 N 8i 3.84 .
5 C 4h 24 N 8i 3.57 .
5 C 4h 25 N 8i 3.93 .
5 C 4h 26 N 8i 3.57 .
5 C 4h 27 N 4h 4.96 .
5 C 4h 28 N 4h 5.71 .
5 C 4h 29 N 4h 1.41 .
5 C 4h 30 N 4h 2.97 .
6 C 4h 7 C 4h 4.86 .
6 C 4h 8 C 4h 4.32 .
6 C 4h 9 C 4h 3.01 .
6 C 4h 10 C 4h 1.71 .
6 C 4h 11 C 8i 4.05 .
6 C 4h 12 C 8i 3.96 .
6 C 4h 13 C 8i 3.06 .
6 C 4h 14 C 8i 3.96 .
6 C 4h 15 C 8i 3.06 .
6 C 4h 16 C 8i 2.78 .
6 C 4h 17 C 8i 4.05 .
6 C 4h 18 C 8i 2.78 .
6 C 4h 19 N 8i 3.59 .
6 C 4h 20 N 8i 3.93 .
6 C 4h 21 N 8i 3.57 .
6 C 4h 22 N 8i 3.93 .
6 C 4h 23 N 8i 3.57 .
6 C 4h 24 N 8i 3.84 .
6 C 4h 25 N 8i 3.59 .
6 C 4h 26 N 8i 3.84 .
6 C 4h 27 N 4h 5.71 .
6 C 4h 28 N 4h 4.96 .
6 C 4h 29 N 4h 2.97 .
6 C 4h 30 N 4h 1.41 .
7 C 4h 8 C 4h 3.11 .
7 C 4h 9 C 4h 3.48 .
7 C 4h 10 C 4h 5.81 .
7 C 4h 11 C 8i 1.27 .
7 C 4h 12 C 8i 2.95 .
7 C 4h 13 C 8i 3.51 .
7 C 4h 14 C 8i 2.95 .
7 C 4h 15 C 8i 3.51 .
7 C 4h 16 C 8i 5.29 .
7 C 4h 17 C 8i 1.27 .
7 C 4h 18 C 8i 5.29 .
7 C 4h 19 N 8i 2.37 .
7 C 4h 20 N 8i 3.29 .
7 C 4h 21 N 8i 3.88 .
7 C 4h 22 N 8i 3.29 .
7 C 4h 23 N 8i 3.88 .
7 C 4h 24 N 8i 5.07 .
7 C 4h 25 N 8i 2.37 .
7 C 4h 26 N 8i 5.07 .
7 C 4h 27 N 4h 3.12 .
7 C 4h 28 N 4h 3.57 .
7 C 4h 29 N 4h 5.25 .
7 C 4h 30 N 4h 4.38 .
8 C 4h 9 C 4h 5.81 .
8 C 4h 10 C 4h 3.48 .
8 C 4h 11 C 8i 2.95 .
8 C 4h 12 C 8i 1.27 .
8 C 4h 13 C 8i 5.29 .
8 C 4h 14 C 8i 1.27 .
8 C 4h 15 C 8i 5.29 .
8 C 4h 16 C 8i 3.51 .
8 C 4h 17 C 8i 2.95 .
8 C 4h 18 C 8i 3.51 .
8 C 4h 19 N 8i 3.29 .
8 C 4h 20 N 8i 2.37 .
8 C 4h 21 N 8i 5.07 .
8 C 4h 22 N 8i 2.37 .
8 C 4h 23 N 8i 5.07 .
8 C 4h 24 N 8i 3.88 .
8 C 4h 25 N 8i 3.29 .
8 C 4h 26 N 8i 3.88 .
8 C 4h 27 N 4h 3.57 .
8 C 4h 28 N 4h 3.12 .
8 C 4h 29 N 4h 4.38 .
8 C 4h 30 N 4h 5.25 .
9 C 4h 10 C 4h 3.11 .
9 C 4h 11 C 8i 3.51 .
9 C 4h 12 C 8i 5.29 .
9 C 4h 13 C 8i 1.27 .
9 C 4h 14 C 8i 5.29 .
9 C 4h 15 C 8i 1.27 .
9 C 4h 16 C 8i 2.95 .
9 C 4h 17 C 8i 3.51 .
9 C 4h 18 C 8i 2.95 .
9 C 4h 19 N 8i 3.88 .
9 C 4h 20 N 8i 5.07 .
9 C 4h 21 N 8i 2.37 .
9 C 4h 22 N 8i 5.07 .
9 C 4h 23 N 8i 2.37 .
9 C 4h 24 N 8i 3.29 .
9 C 4h 25 N 8i 3.88 .
9 C 4h 26 N 8i 3.29 .
9 C 4h 27 N 4h 5.25 .
9 C 4h 28 N 4h 4.38 .
9 C 4h 29 N 4h 3.12 .
9 C 4h 30 N 4h 3.57 .
10 C 4h 11 C 8i 5.29 .
10 C 4h 12 C 8i 3.51 .
10 C 4h 13 C 8i 2.95 .
10 C 4h 14 C 8i 3.51 .
10 C 4h 15 C 8i 2.95 .
10 C 4h 16 C 8i 1.27 .
10 C 4h 17 C 8i 5.29 .
10 C 4h 18 C 8i 1.27 .
10 C 4h 19 N 8i 5.07 .
10 C 4h 20 N 8i 3.88 .
10 C 4h 21 N 8i 3.29 .
10 C 4h 22 N 8i 3.88 .
10 C 4h 23 N 8i 3.29 .
10 C 4h 24 N 8i 2.37 .
10 C 4h 25 N 8i 5.07 .
10 C 4h 26 N 8i 2.37 .
10 C 4h 27 N 4h 4.38 .
10 C 4h 28 N 4h 5.25 .
10 C 4h 29 N 4h 3.57 .
10 C 4h 30 N 4h 3.12 .
11 C 8i 12 C 8i 2.87 .
11 C 8i 13 C 8i 3.59 .
11 C 8i 14 C 8i 3.74 .
11 C 8i 15 C 8i 3.97 .
11 C 8i 16 C 8i 6.31 .
11 C 8i 17 C 8i 1.70 .
11 C 8i 18 C 8i 5.84 .
11 C 8i 19 N 8i 1.10 .
11 C 8i 20 N 8i 3.26 .
11 C 8i 21 N 8i 4.01 .
11 C 8i 22 N 8i 3.76 .
11 C 8i 23 N 8i 4.61 .
11 C 8i 24 N 8i 6.10 .
11 C 8i 25 N 8i 2.53 .
11 C 8i 26 N 8i 5.81 .
11 C 8i 27 N 4h 4.14 .
11 C 8i 28 N 4h 3.75 .
11 C 8i 29 N 4h 4.83 .
11 C 8i 30 N 4h 3.32 .
12 C 8i 13 C 8i 5.84 .
12 C 8i 14 C 8i 1.70 .
12 C 8i 15 C 8i 6.31 .
12 C 8i 16 C 8i 3.97 .
12 C 8i 17 C 8i 3.74 .
12 C 8i 18 C 8i 3.59 .
12 C 8i 19 N 8i 3.26 .
12 C 8i 20 N 8i 1.10 .
12 C 8i 21 N 8i 5.81 .
12 C 8i 22 N 8i 2.53 .
12 C 8i 23 N 8i 6.10 .
12 C 8i 24 N 8i 4.61 .
12 C 8i 25 N 8i 3.76 .
12 C 8i 26 N 8i 4.01 .
12 C 8i 27 N 4h 3.75 .
12 C 8i 28 N 4h 4.14 .
12 C 8i 29 N 4h 3.32 .
12 C 8i 30 N 4h 4.83 .
13 C 8i 14 C 8i 6.31 .
13 C 8i 15 C 8i 1.70 .
13 C 8i 16 C 8i 3.74 .
13 C 8i 17 C 8i 3.97 .
13 C 8i 18 C 8i 2.87 .
13 C 8i 19 N 8i 4.01 .
13 C 8i 20 N 8i 5.81 .
13 C 8i 21 N 8i 1.10 .
13 C 8i 22 N 8i 6.10 .
13 C 8i 23 N 8i 2.53 .
13 C 8i 24 N 8i 3.76 .
13 C 8i 25 N 8i 4.61 .
13 C 8i 26 N 8i 3.26 .
13 C 8i 27 N 4h 4.83 .
13 C 8i 28 N 4h 3.32 .
13 C 8i 29 N 4h 4.14 .
13 C 8i 30 N 4h 3.75 .
14 C 8i 15 C 8i 5.84 .
14 C 8i 16 C 8i 3.59 .
14 C 8i 17 C 8i 2.87 .
14 C 8i 18 C 8i 3.97 .
14 C 8i 19 N 8i 3.76 .
14 C 8i 20 N 8i 2.53 .
14 C 8i 21 N 8i 6.10 .
14 C 8i 22 N 8i 1.10 .
14 C 8i 23 N 8i 5.81 .
14 C 8i 24 N 8i 4.01 .
14 C 8i 25 N 8i 3.26 .
14 C 8i 26 N 8i 4.61 .
14 C 8i 27 N 4h 3.75 .
14 C 8i 28 N 4h 4.14 .
14 C 8i 29 N 4h 3.32 .
14 C 8i 30 N 4h 4.83 .
15 C 8i 16 C 8i 2.87 .
15 C 8i 17 C 8i 3.59 .
15 C 8i 18 C 8i 3.74 .
15 C 8i 19 N 8i 4.61 .
15 C 8i 20 N 8i 6.10 .
15 C 8i 21 N 8i 2.53 .
15 C 8i 22 N 8i 5.81 .
15 C 8i 23 N 8i 1.10 .
15 C 8i 24 N 8i 3.26 .
15 C 8i 25 N 8i 4.01 .
15 C 8i 26 N 8i 3.76 .
15 C 8i 27 N 4h 4.83 .
15 C 8i 28 N 4h 3.32 .
15 C 8i 29 N 4h 4.14 .
15 C 8i 30 N 4h 3.75 .
16 C 8i 17 C 8i 5.84 .
16 C 8i 18 C 8i 1.70 .
16 C 8i 19 N 8i 6.10 .
16 C 8i 20 N 8i 4.61 .
16 C 8i 21 N 8i 3.76 .
16 C 8i 22 N 8i 4.01 .
16 C 8i 23 N 8i 3.26 .
16 C 8i 24 N 8i 1.10 .
16 C 8i 25 N 8i 5.81 .
16 C 8i 26 N 8i 2.53 .
16 C 8i 27 N 4h 3.32 .
16 C 8i 28 N 4h 4.83 .
16 C 8i 29 N 4h 3.75 .
16 C 8i 30 N 4h 4.14 .
17 C 8i 18 C 8i 6.31 .
17 C 8i 19 N 8i 2.53 .
17 C 8i 20 N 8i 3.76 .
17 C 8i 21 N 8i 4.61 .
17 C 8i 22 N 8i 3.26 .
17 C 8i 23 N 8i 4.01 .
17 C 8i 24 N 8i 5.81 .
17 C 8i 25 N 8i 1.10 .
17 C 8i 26 N 8i 6.10 .
17 C 8i 27 N 4h 4.14 .
17 C 8i 28 N 4h 3.75 .
17 C 8i 29 N 4h 4.83 .
17 C 8i 30 N 4h 3.32 .
18 C 8i 19 N 8i 5.81 .
18 C 8i 20 N 8i 4.01 .
18 C 8i 21 N 8i 3.26 .
18 C 8i 22 N 8i 4.61 .
18 C 8i 23 N 8i 3.76 .
18 C 8i 24 N 8i 2.53 .
18 C 8i 25 N 8i 6.10 .
18 C 8i 26 N 8i 1.10 .
18 C 8i 27 N 4h 3.32 .
18 C 8i 28 N 4h 4.83 .
18 C 8i 29 N 4h 3.75 .
18 C 8i 30 N 4h 4.14 .
19 N 8i 20 N 8i 3.64 .
19 N 8i 21 N 8i 3.29 .
19 N 8i 22 N 8i 4.41 .
19 N 8i 23 N 8i 3.87 .
19 N 8i 24 N 8i 6.42 .
19 N 8i 25 N 8i 2.04 .
19 N 8i 26 N 8i 5.91 .
19 N 8i 27 N 4h 4.39 .
19 N 8i 28 N 4h 3.32 .
19 N 8i 29 N 4h 4.54 .
19 N 8i 30 N 4h 2.56 .
20 N 8i 21 N 8i 5.91 .
20 N 8i 22 N 8i 2.04 .
20 N 8i 23 N 8i 6.42 .
20 N 8i 24 N 8i 3.87 .
20 N 8i 25 N 8i 4.41 .
20 N 8i 26 N 8i 3.29 .
20 N 8i 27 N 4h 3.32 .
20 N 8i 28 N 4h 4.39 .
20 N 8i 29 N 4h 2.56 .
20 N 8i 30 N 4h 4.54 .
21 N 8i 22 N 8i 6.42 .
21 N 8i 23 N 8i 2.04 .
21 N 8i 24 N 8i 4.41 .
21 N 8i 25 N 8i 3.87 .
21 N 8i 26 N 8i 3.64 .
21 N 8i 27 N 4h 4.54 .
21 N 8i 28 N 4h 2.56 .
21 N 8i 29 N 4h 4.39 .
21 N 8i 30 N 4h 3.32 .
22 N 8i 23 N 8i 5.91 .
22 N 8i 24 N 8i 3.29 .
22 N 8i 25 N 8i 3.64 .
22 N 8i 26 N 8i 3.87 .
22 N 8i 27 N 4h 3.32 .
22 N 8i 28 N 4h 4.39 .
22 N 8i 29 N 4h 2.56 .
22 N 8i 30 N 4h 4.54 .
23 N 8i 24 N 8i 3.64 .
23 N 8i 25 N 8i 3.29 .
23 N 8i 26 N 8i 4.41 .
23 N 8i 27 N 4h 4.54 .
23 N 8i 28 N 4h 2.56 .
23 N 8i 29 N 4h 4.39 .
23 N 8i 30 N 4h 3.32 .
24 N 8i 25 N 8i 5.91 .
24 N 8i 26 N 8i 2.04 .
24 N 8i 27 N 4h 2.56 .
24 N 8i 28 N 4h 4.54 .
24 N 8i 29 N 4h 3.32 .
24 N 8i 30 N 4h 4.39 .
25 N 8i 26 N 8i 6.42 .
25 N 8i 27 N 4h 4.39 .
25 N 8i 28 N 4h 3.32 .
25 N 8i 29 N 4h 4.54 .
25 N 8i 30 N 4h 2.56 .
26 N 8i 27 N 4h 2.56 .
26 N 8i 28 N 4h 4.54 .
26 N 8i 29 N 4h 3.32 .
26 N 8i 30 N 4h 4.39 .
27 N 4h 28 N 4h 3.19 .
27 N 4h 29 N 4h 4.49 .
27 N 4h 30 N 4h 6.53 .
28 N 4h 29 N 4h 6.53 .
28 N 4h 30 N 4h 4.49 .
29 N 4h 30 N 4h 3.19 .
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-1245734
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