Material:

Mn3(ZnN)8

ID:

MMD-2963

Explore database:

Compounds with the same formula: Mn3(ZnN)8 (1 entry found)
Compounds with the same elements: Mn-Zn-N (11 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Mn3(ZnN)8

The number of formula units per unit cell

2

The total number of atoms per unit cell

38

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

19.0102

b (Å)

3.5885

c (Å)

7.7696

α (deg.)

90.000

β (deg.)

103.580

γ (deg.)

90.000

Volume (Å3)

515.202

Density (g/cm3)

5.158

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

159.5 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: Mn3(ZnN)8

1 entry found

Compounds with the same elements: Mn-Zn-N

11 entries found

Binary compounds in Mn-Zn system

10 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Zn-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.02 μB/cell

Averaged magnetic moment

0.47 μB/atom

Magnetic polarization, Js = μ0Ms

0.41 T (= 326.3 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 2d 0.000000 0.500000 0.500000 2.97 . .
2 Mn 2d 0.805422 0.000000 0.781077 1.84 . .
3 Mn 4i 0.694578 0.500000 0.218923 1.84 . .
4 Mn 4i 0.500000 0.000000 0.500000 2.97 . .
5 Mn 4i 0.305422 0.500000 0.781077 1.84 . .
6 Mn 4i 0.194578 0.000000 0.218923 1.84 . .
7 Zn 4i 0.527132 0.500000 0.795178 0.01 . .
8 Zn 4i 0.972868 0.000000 0.204822 0.01 . .
9 Zn 4i 0.660917 0.000000 0.507697 0.01 . .
10 Zn 4i 0.839083 0.500000 0.492303 0.01 . .
11 Zn 4i 0.587394 0.000000 0.111609 0.01 . .
12 Zn 4i 0.912606 0.500000 0.888391 0.01 . .
13 Zn 4i 0.813783 0.000000 0.148979 0.01 . .
14 Zn 4i 0.686217 0.500000 0.851021 0.01 . .
15 Zn 4i 0.027132 0.000000 0.795178 0.01 . .
16 Zn 4i 0.472868 0.500000 0.204822 0.01 . .
17 Zn 4i 0.160917 0.500000 0.507697 0.01 . .
18 Zn 4i 0.339083 0.000000 0.492303 0.01 . .
19 Zn 4i 0.087394 0.500000 0.111609 0.01 . .
20 Zn 4i 0.412606 0.000000 0.888391 0.01 . .
21 Zn 4i 0.313783 0.500000 0.148979 0.01 . .
22 Zn 4i 0.186217 0.000000 0.851021 0.01 . .
23 N 4i 0.883481 0.000000 0.982331 0.03 . .
24 N 4i 0.616519 0.500000 0.017669 0.03 . .
25 N 4i 0.831669 0.000000 0.585486 -0.06 . .
26 N 4i 0.668331 0.500000 0.414514 -0.06 . .
27 N 4i 0.708316 0.000000 0.773840 -0.00 . .
28 N 4i 0.791684 0.500000 0.226160 -0.00 . .
29 N 4i 0.514048 0.000000 0.261452 0.03 . .
30 N 4i 0.985952 0.500000 0.738548 0.03 . .
31 N 4i 0.383481 0.500000 0.982331 0.03 . .
32 N 4i 0.116519 0.000000 0.017669 0.03 . .
33 N 4i 0.331669 0.500000 0.585486 -0.06 . .
34 N 4i 0.168331 0.000000 0.414514 -0.06 . .
35 N 4i 0.208316 0.500000 0.773840 -0.00 . .
36 N 4i 0.291684 0.000000 0.226160 -0.00 . .
37 N 4i 0.014048 0.500000 0.261452 0.03 . .
38 N 4i 0.485952 0.000000 0.738548 0.03 . .
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 2d 2 Mn 2d 5.05 .
1 Mn 2d 3 Mn 4i 5.70 .
1 Mn 2d 4 Mn 4i 9.67 .
1 Mn 2d 5 Mn 4i 5.70 .
1 Mn 2d 6 Mn 4i 5.05 .
1 Mn 2d 7 Zn 4i 9.36 .
1 Mn 2d 8 Zn 4i 2.86 .
1 Mn 2d 9 Zn 4i 6.70 .
1 Mn 2d 10 Zn 4i 3.05 .
1 Mn 2d 11 Zn 4i 7.92 .
1 Mn 2d 12 Zn 4i 3.77 .
1 Mn 2d 13 Zn 4i 4.32 .
1 Mn 2d 14 Zn 4i 6.85 .
1 Mn 2d 15 Zn 4i 2.86 .
1 Mn 2d 16 Zn 4i 9.36 .
1 Mn 2d 17 Zn 4i 3.05 .
1 Mn 2d 18 Zn 4i 6.70 .
1 Mn 2d 19 Zn 4i 3.77 .
1 Mn 2d 20 Zn 4i 7.92 .
1 Mn 2d 21 Zn 4i 6.85 .
1 Mn 2d 22 Zn 4i 4.32 .
1 Mn 2d 23 N 4i 4.49 .
1 Mn 2d 24 N 4i 7.37 .
1 Mn 2d 25 N 4i 3.86 .
1 Mn 2d 26 N 4i 6.18 .
1 Mn 2d 27 N 4i 6.64 .
1 Mn 2d 28 N 4i 4.03 .
1 Mn 2d 29 N 4i 9.16 .
1 Mn 2d 30 N 4i 1.93 .
1 Mn 2d 31 N 4i 7.37 .
1 Mn 2d 32 N 4i 4.49 .
1 Mn 2d 33 N 4i 6.18 .
1 Mn 2d 34 N 4i 3.86 .
1 Mn 2d 35 N 4i 4.03 .
1 Mn 2d 36 N 4i 6.64 .
1 Mn 2d 37 N 4i 1.93 .
1 Mn 2d 38 N 4i 9.16 .
2 Mn 2d 3 Mn 4i 4.73 .
2 Mn 2d 4 Mn 4i 5.70 .
2 Mn 2d 5 Mn 4i 9.67 .
2 Mn 2d 6 Mn 4i 7.38 .
2 Mn 2d 7 Zn 4i 5.61 .
2 Mn 2d 8 Zn 4i 4.01 .
2 Mn 2d 9 Zn 4i 3.05 .
2 Mn 2d 10 Zn 4i 3.06 .
2 Mn 2d 11 Zn 4i 5.36 .
2 Mn 2d 12 Zn 4i 2.70 .
2 Mn 2d 13 Zn 4i 2.83 .
2 Mn 2d 14 Zn 4i 3.04 .
2 Mn 2d 15 Zn 4i 4.19 .
2 Mn 2d 16 Zn 4i 7.07 .
2 Mn 2d 17 Zn 4i 7.76 .
2 Mn 2d 18 Zn 4i 8.62 .
2 Mn 2d 19 Zn 4i 5.66 .
2 Mn 2d 20 Zn 4i 7.71 .
2 Mn 2d 21 Zn 4i 9.58 .
2 Mn 2d 22 Zn 4i 7.13 .
2 Mn 2d 23 N 4i 1.89 .
2 Mn 2d 24 N 4i 4.75 .
2 Mn 2d 25 N 4i 1.71 .
2 Mn 2d 26 N 4i 3.83 .
2 Mn 2d 27 N 4i 1.83 .
2 Mn 2d 28 N 4i 3.96 .
2 Mn 2d 29 N 4i 6.04 .
2 Mn 2d 30 N 4i 3.95 .
2 Mn 2d 31 N 4i 8.71 .
2 Mn 2d 32 N 4i 5.77 .
2 Mn 2d 33 N 4i 8.96 .
2 Mn 2d 34 N 4i 7.47 .
2 Mn 2d 35 N 4i 7.88 .
2 Mn 2d 36 N 4i 9.08 .
2 Mn 2d 37 N 4i 5.09 .
2 Mn 2d 38 N 4i 6.00 .
3 Mn 4i 4 Mn 4i 5.05 .
3 Mn 4i 5 Mn 4i 7.38 .
3 Mn 4i 6 Mn 4i 9.67 .
3 Mn 4i 7 Zn 4i 4.01 .
3 Mn 4i 8 Zn 4i 5.61 .
3 Mn 4i 9 Zn 4i 3.06 .
3 Mn 4i 10 Zn 4i 3.05 .
3 Mn 4i 11 Zn 4i 2.70 .
3 Mn 4i 12 Zn 4i 5.36 .
3 Mn 4i 13 Zn 4i 3.04 .
3 Mn 4i 14 Zn 4i 2.83 .
3 Mn 4i 15 Zn 4i 7.07 .
3 Mn 4i 16 Zn 4i 4.19 .
3 Mn 4i 17 Zn 4i 8.62 .
3 Mn 4i 18 Zn 4i 7.76 .
3 Mn 4i 19 Zn 4i 7.71 .
3 Mn 4i 20 Zn 4i 5.66 .
3 Mn 4i 21 Zn 4i 7.13 .
3 Mn 4i 22 Zn 4i 9.58 .
3 Mn 4i 23 N 4i 4.75 .
3 Mn 4i 24 N 4i 1.89 .
3 Mn 4i 25 N 4i 3.83 .
3 Mn 4i 26 N 4i 1.71 .
3 Mn 4i 27 N 4i 3.96 .
3 Mn 4i 28 N 4i 1.83 .
3 Mn 4i 29 N 4i 3.95 .
3 Mn 4i 30 N 4i 6.04 .
3 Mn 4i 31 N 4i 5.77 .
3 Mn 4i 32 N 4i 8.71 .
3 Mn 4i 33 N 4i 7.47 .
3 Mn 4i 34 N 4i 8.96 .
3 Mn 4i 35 N 4i 9.08 .
3 Mn 4i 36 N 4i 7.88 .
3 Mn 4i 37 N 4i 6.00 .
3 Mn 4i 38 N 4i 5.09 .
4 Mn 4i 5 Mn 4i 5.05 .
4 Mn 4i 6 Mn 4i 5.70 .
4 Mn 4i 7 Zn 4i 2.86 .
4 Mn 4i 8 Zn 4i 9.36 .
4 Mn 4i 9 Zn 4i 3.05 .
4 Mn 4i 10 Zn 4i 6.70 .
4 Mn 4i 11 Zn 4i 3.77 .
4 Mn 4i 12 Zn 4i 7.92 .
4 Mn 4i 13 Zn 4i 6.85 .
4 Mn 4i 14 Zn 4i 4.32 .
4 Mn 4i 15 Zn 4i 9.36 .
4 Mn 4i 16 Zn 4i 2.86 .
4 Mn 4i 17 Zn 4i 6.70 .
4 Mn 4i 18 Zn 4i 3.05 .
4 Mn 4i 19 Zn 4i 7.92 .
4 Mn 4i 20 Zn 4i 3.77 .
4 Mn 4i 21 Zn 4i 4.32 .
4 Mn 4i 22 Zn 4i 6.85 .
4 Mn 4i 23 N 4i 7.37 .
4 Mn 4i 24 N 4i 4.49 .
4 Mn 4i 25 N 4i 6.18 .
4 Mn 4i 26 N 4i 3.86 .
4 Mn 4i 27 N 4i 4.03 .
4 Mn 4i 28 N 4i 6.64 .
4 Mn 4i 29 N 4i 1.93 .
4 Mn 4i 30 N 4i 9.16 .
4 Mn 4i 31 N 4i 4.49 .
4 Mn 4i 32 N 4i 7.37 .
4 Mn 4i 33 N 4i 3.86 .
4 Mn 4i 34 N 4i 6.18 .
4 Mn 4i 35 N 4i 6.64 .
4 Mn 4i 36 N 4i 4.03 .
4 Mn 4i 37 N 4i 9.16 .
4 Mn 4i 38 N 4i 1.93 .
5 Mn 4i 6 Mn 4i 4.73 .
5 Mn 4i 7 Zn 4i 4.19 .
5 Mn 4i 8 Zn 4i 7.07 .
5 Mn 4i 9 Zn 4i 7.76 .
5 Mn 4i 10 Zn 4i 8.62 .
5 Mn 4i 11 Zn 4i 5.66 .
5 Mn 4i 12 Zn 4i 7.71 .
5 Mn 4i 13 Zn 4i 9.58 .
5 Mn 4i 14 Zn 4i 7.13 .
5 Mn 4i 15 Zn 4i 5.61 .
5 Mn 4i 16 Zn 4i 4.01 .
5 Mn 4i 17 Zn 4i 3.05 .
5 Mn 4i 18 Zn 4i 3.06 .
5 Mn 4i 19 Zn 4i 5.36 .
5 Mn 4i 20 Zn 4i 2.70 .
5 Mn 4i 21 Zn 4i 2.83 .
5 Mn 4i 22 Zn 4i 3.04 .
5 Mn 4i 23 N 4i 8.71 .
5 Mn 4i 24 N 4i 5.77 .
5 Mn 4i 25 N 4i 8.96 .
5 Mn 4i 26 N 4i 7.47 .
5 Mn 4i 27 N 4i 7.88 .
5 Mn 4i 28 N 4i 9.08 .
5 Mn 4i 29 N 4i 5.09 .
5 Mn 4i 30 N 4i 6.00 .
5 Mn 4i 31 N 4i 1.89 .
5 Mn 4i 32 N 4i 4.75 .
5 Mn 4i 33 N 4i 1.71 .
5 Mn 4i 34 N 4i 3.83 .
5 Mn 4i 35 N 4i 1.83 .
5 Mn 4i 36 N 4i 3.96 .
5 Mn 4i 37 N 4i 6.04 .
5 Mn 4i 38 N 4i 3.95 .
6 Mn 4i 7 Zn 4i 7.07 .
6 Mn 4i 8 Zn 4i 4.19 .
6 Mn 4i 9 Zn 4i 8.62 .
6 Mn 4i 10 Zn 4i 7.76 .
6 Mn 4i 11 Zn 4i 7.71 .
6 Mn 4i 12 Zn 4i 5.66 .
6 Mn 4i 13 Zn 4i 7.13 .
6 Mn 4i 14 Zn 4i 9.58 .
6 Mn 4i 15 Zn 4i 4.01 .
6 Mn 4i 16 Zn 4i 5.61 .
6 Mn 4i 17 Zn 4i 3.06 .
6 Mn 4i 18 Zn 4i 3.05 .
6 Mn 4i 19 Zn 4i 2.70 .
6 Mn 4i 20 Zn 4i 5.36 .
6 Mn 4i 21 Zn 4i 3.04 .
6 Mn 4i 22 Zn 4i 2.83 .
6 Mn 4i 23 N 4i 5.77 .
6 Mn 4i 24 N 4i 8.71 .
6 Mn 4i 25 N 4i 7.47 .
6 Mn 4i 26 N 4i 8.96 .
6 Mn 4i 27 N 4i 9.08 .
6 Mn 4i 28 N 4i 7.88 .
6 Mn 4i 29 N 4i 6.00 .
6 Mn 4i 30 N 4i 5.09 .
6 Mn 4i 31 N 4i 4.75 .
6 Mn 4i 32 N 4i 1.89 .
6 Mn 4i 33 N 4i 3.83 .
6 Mn 4i 34 N 4i 1.71 .
6 Mn 4i 35 N 4i 3.96 .
6 Mn 4i 36 N 4i 1.83 .
6 Mn 4i 37 N 4i 3.95 .
6 Mn 4i 38 N 4i 6.04 .
7 Zn 4i 8 Zn 4i 8.51 .
7 Zn 4i 9 Zn 4i 4.16 .
7 Zn 4i 10 Zn 4i 6.87 .
7 Zn 4i 11 Zn 4i 3.04 .
7 Zn 4i 12 Zn 4i 7.19 .
7 Zn 4i 13 Zn 4i 5.78 .
7 Zn 4i 14 Zn 4i 2.95 .
7 Zn 4i 15 Zn 4i 9.67 .
7 Zn 4i 16 Zn 4i 3.57 .
7 Zn 4i 17 Zn 4i 6.79 .
7 Zn 4i 18 Zn 4i 4.19 .
7 Zn 4i 19 Zn 4i 8.79 .
7 Zn 4i 20 Zn 4i 3.04 .
7 Zn 4i 21 Zn 4i 5.41 .
7 Zn 4i 22 Zn 4i 6.84 .
7 Zn 4i 23 N 4i 6.83 .
7 Zn 4i 24 N 4i 2.12 .
7 Zn 4i 25 N 4i 6.62 .
7 Zn 4i 26 N 4i 4.44 .
7 Zn 4i 27 N 4i 3.92 .
7 Zn 4i 28 N 4i 5.35 .
7 Zn 4i 29 N 4i 4.10 .
7 Zn 4i 30 N 4i 8.84 .
7 Zn 4i 31 N 4i 3.38 .
7 Zn 4i 32 N 4i 8.57 .
7 Zn 4i 33 N 4i 3.69 .
7 Zn 4i 34 N 4i 7.00 .
7 Zn 4i 35 N 4i 6.02 .
7 Zn 4i 36 N 4i 5.79 .
7 Zn 4i 37 N 4i 9.11 .
7 Zn 4i 38 N 4i 1.97 .
8 Zn 4i 9 Zn 4i 6.87 .
8 Zn 4i 10 Zn 4i 4.16 .
8 Zn 4i 11 Zn 4i 7.19 .
8 Zn 4i 12 Zn 4i 3.04 .
8 Zn 4i 13 Zn 4i 2.95 .
8 Zn 4i 14 Zn 4i 5.78 .
8 Zn 4i 15 Zn 4i 3.57 .
8 Zn 4i 16 Zn 4i 9.67 .
8 Zn 4i 17 Zn 4i 4.19 .
8 Zn 4i 18 Zn 4i 6.79 .
8 Zn 4i 19 Zn 4i 3.04 .
8 Zn 4i 20 Zn 4i 8.79 .
8 Zn 4i 21 Zn 4i 6.84 .
8 Zn 4i 22 Zn 4i 5.41 .
8 Zn 4i 23 N 4i 2.12 .
8 Zn 4i 24 N 4i 6.83 .
8 Zn 4i 25 N 4i 4.44 .
8 Zn 4i 26 N 4i 6.62 .
8 Zn 4i 27 N 4i 5.35 .
8 Zn 4i 28 N 4i 3.92 .
8 Zn 4i 29 N 4i 8.84 .
8 Zn 4i 30 N 4i 4.10 .
8 Zn 4i 31 N 4i 8.57 .
8 Zn 4i 32 N 4i 3.38 .
8 Zn 4i 33 N 4i 7.00 .
8 Zn 4i 34 N 4i 3.69 .
8 Zn 4i 35 N 4i 5.79 .
8 Zn 4i 36 N 4i 6.02 .
8 Zn 4i 37 N 4i 1.97 .
8 Zn 4i 38 N 4i 9.11 .
9 Zn 4i 10 Zn 4i 3.86 .
9 Zn 4i 11 Zn 4i 3.07 .
9 Zn 4i 12 Zn 4i 5.31 .
9 Zn 4i 13 Zn 4i 4.47 .
9 Zn 4i 14 Zn 4i 3.16 .
9 Zn 4i 15 Zn 4i 6.79 .
9 Zn 4i 16 Zn 4i 4.19 .
9 Zn 4i 17 Zn 4i 9.67 .
9 Zn 4i 18 Zn 4i 6.09 .
9 Zn 4i 19 Zn 4i 8.55 .
9 Zn 4i 20 Zn 4i 5.90 .
9 Zn 4i 21 Zn 4i 6.77 .
9 Zn 4i 22 Zn 4i 9.27 .
9 Zn 4i 23 N 4i 4.92 .
9 Zn 4i 24 N 4i 4.11 .
9 Zn 4i 25 N 4i 3.16 .
9 Zn 4i 26 N 4i 1.95 .
9 Zn 4i 27 N 4i 2.05 .
9 Zn 4i 28 N 4i 4.09 .
9 Zn 4i 29 N 4i 2.99 .
9 Zn 4i 30 N 4i 6.28 .
9 Zn 4i 31 N 4i 6.13 .
9 Zn 4i 32 N 4i 8.64 .
9 Zn 4i 33 N 4i 6.67 .
9 Zn 4i 34 N 4i 9.22 .
9 Zn 4i 35 N 4i 9.31 .
9 Zn 4i 36 N 4i 6.84 .
9 Zn 4i 37 N 4i 7.61 .
9 Zn 4i 38 N 4i 4.13 .
10 Zn 4i 11 Zn 4i 5.31 .
10 Zn 4i 12 Zn 4i 3.07 .
10 Zn 4i 13 Zn 4i 3.16 .
10 Zn 4i 14 Zn 4i 4.47 .
10 Zn 4i 15 Zn 4i 4.19 .
10 Zn 4i 16 Zn 4i 6.79 .
10 Zn 4i 17 Zn 4i 6.09 .
10 Zn 4i 18 Zn 4i 9.67 .
10 Zn 4i 19 Zn 4i 5.90 .
10 Zn 4i 20 Zn 4i 8.55 .
10 Zn 4i 21 Zn 4i 9.27 .
10 Zn 4i 22 Zn 4i 6.77 .
10 Zn 4i 23 N 4i 4.11 .
10 Zn 4i 24 N 4i 4.92 .
10 Zn 4i 25 N 4i 1.95 .
10 Zn 4i 26 N 4i 3.16 .
10 Zn 4i 27 N 4i 4.09 .
10 Zn 4i 28 N 4i 2.05 .
10 Zn 4i 29 N 4i 6.28 .
10 Zn 4i 30 N 4i 2.99 .
10 Zn 4i 31 N 4i 8.64 .
10 Zn 4i 32 N 4i 6.13 .
10 Zn 4i 33 N 4i 9.22 .
10 Zn 4i 34 N 4i 6.67 .
10 Zn 4i 35 N 4i 6.84 .
10 Zn 4i 36 N 4i 9.31 .
10 Zn 4i 37 N 4i 4.13 .
10 Zn 4i 38 N 4i 7.61 .
11 Zn 4i 12 Zn 4i 7.03 .
11 Zn 4i 13 Zn 4i 4.24 .
11 Zn 4i 14 Zn 4i 3.55 .
11 Zn 4i 15 Zn 4i 8.79 .
11 Zn 4i 16 Zn 4i 3.04 .
11 Zn 4i 17 Zn 4i 8.55 .
11 Zn 4i 18 Zn 4i 5.90 .
11 Zn 4i 19 Zn 4i 9.67 .
11 Zn 4i 20 Zn 4i 3.37 .
11 Zn 4i 21 Zn 4i 5.57 .
11 Zn 4i 22 Zn 4i 7.42 .
11 Zn 4i 23 N 4i 5.95 .
11 Zn 4i 24 N 4i 2.06 .
11 Zn 4i 25 N 4i 5.20 .
11 Zn 4i 26 N 4i 3.07 .
11 Zn 4i 27 N 4i 3.87 .
11 Zn 4i 28 N 4i 4.18 .
11 Zn 4i 29 N 4i 2.02 .
11 Zn 4i 30 N 4i 8.19 .
11 Zn 4i 31 N 4i 4.17 .
11 Zn 4i 32 N 4i 8.81 .
11 Zn 4i 33 N 4i 5.85 .
11 Zn 4i 34 N 4i 8.52 .
11 Zn 4i 35 N 4i 7.29 .
11 Zn 4i 36 N 4i 5.89 .
11 Zn 4i 37 N 4i 8.12 .
11 Zn 4i 38 N 4i 3.08 .
12 Zn 4i 13 Zn 4i 3.55 .
12 Zn 4i 14 Zn 4i 4.24 .
12 Zn 4i 15 Zn 4i 3.04 .
12 Zn 4i 16 Zn 4i 8.79 .
12 Zn 4i 17 Zn 4i 5.90 .
12 Zn 4i 18 Zn 4i 8.55 .
12 Zn 4i 19 Zn 4i 3.37 .
12 Zn 4i 20 Zn 4i 9.67 .
12 Zn 4i 21 Zn 4i 7.42 .
12 Zn 4i 22 Zn 4i 5.57 .
12 Zn 4i 23 N 4i 2.06 .
12 Zn 4i 24 N 4i 5.95 .
12 Zn 4i 25 N 4i 3.07 .
12 Zn 4i 26 N 4i 5.20 .
12 Zn 4i 27 N 4i 4.18 .
12 Zn 4i 28 N 4i 3.87 .
12 Zn 4i 29 N 4i 8.19 .
12 Zn 4i 30 N 4i 2.02 .
12 Zn 4i 31 N 4i 8.81 .
12 Zn 4i 32 N 4i 4.17 .
12 Zn 4i 33 N 4i 8.52 .
12 Zn 4i 34 N 4i 5.85 .
12 Zn 4i 35 N 4i 5.89 .
12 Zn 4i 36 N 4i 7.29 .
12 Zn 4i 37 N 4i 3.08 .
12 Zn 4i 38 N 4i 8.12 .
13 Zn 4i 14 Zn 4i 3.44 .
13 Zn 4i 15 Zn 4i 5.41 .
13 Zn 4i 16 Zn 4i 6.84 .
13 Zn 4i 17 Zn 4i 6.77 .
13 Zn 4i 18 Zn 4i 9.27 .
13 Zn 4i 19 Zn 4i 5.57 .
13 Zn 4i 20 Zn 4i 7.42 .
13 Zn 4i 21 Zn 4i 9.67 .
13 Zn 4i 22 Zn 4i 7.86 .
13 Zn 4i 23 N 4i 2.06 .
13 Zn 4i 24 N 4i 4.07 .
13 Zn 4i 25 N 4i 3.33 .
13 Zn 4i 26 N 4i 4.22 .
13 Zn 4i 27 N 4i 3.13 .
13 Zn 4i 28 N 4i 1.97 .
13 Zn 4i 29 N 4i 5.96 .
13 Zn 4i 30 N 4i 5.28 .
13 Zn 4i 31 N 4i 8.18 .
13 Zn 4i 32 N 4i 6.08 .
13 Zn 4i 33 N 4i 9.36 .
13 Zn 4i 34 N 4i 6.57 .
13 Zn 4i 35 N 4i 8.12 .
13 Zn 4i 36 N 4i 8.96 .
13 Zn 4i 37 N 4i 4.11 .
13 Zn 4i 38 N 4i 6.30 .
14 Zn 4i 15 Zn 4i 6.84 .
14 Zn 4i 16 Zn 4i 5.41 .
14 Zn 4i 17 Zn 4i 9.27 .
14 Zn 4i 18 Zn 4i 6.77 .
14 Zn 4i 19 Zn 4i 7.42 .
14 Zn 4i 20 Zn 4i 5.57 .
14 Zn 4i 21 Zn 4i 7.86 .
14 Zn 4i 22 Zn 4i 9.67 .
14 Zn 4i 23 N 4i 4.07 .
14 Zn 4i 24 N 4i 2.06 .
14 Zn 4i 25 N 4i 4.22 .
14 Zn 4i 26 N 4i 3.33 .
14 Zn 4i 27 N 4i 1.97 .
14 Zn 4i 28 N 4i 3.13 .
14 Zn 4i 29 N 4i 5.28 .
14 Zn 4i 30 N 4i 5.96 .
14 Zn 4i 31 N 4i 6.08 .
14 Zn 4i 32 N 4i 8.18 .
14 Zn 4i 33 N 4i 6.57 .
14 Zn 4i 34 N 4i 9.36 .
14 Zn 4i 35 N 4i 8.96 .
14 Zn 4i 36 N 4i 8.12 .
14 Zn 4i 37 N 4i 6.30 .
14 Zn 4i 38 N 4i 4.11 .
15 Zn 4i 16 Zn 4i 8.51 .
15 Zn 4i 17 Zn 4i 4.16 .
15 Zn 4i 18 Zn 4i 6.87 .
15 Zn 4i 19 Zn 4i 3.04 .
15 Zn 4i 20 Zn 4i 7.19 .
15 Zn 4i 21 Zn 4i 5.78 .
15 Zn 4i 22 Zn 4i 2.95 .
15 Zn 4i 23 N 4i 3.38 .
15 Zn 4i 24 N 4i 8.57 .
15 Zn 4i 25 N 4i 3.69 .
15 Zn 4i 26 N 4i 7.00 .
15 Zn 4i 27 N 4i 6.02 .
15 Zn 4i 28 N 4i 5.79 .
15 Zn 4i 29 N 4i 9.11 .
15 Zn 4i 30 N 4i 1.97 .
15 Zn 4i 31 N 4i 6.83 .
15 Zn 4i 32 N 4i 2.12 .
15 Zn 4i 33 N 4i 6.62 .
15 Zn 4i 34 N 4i 4.44 .
15 Zn 4i 35 N 4i 3.92 .
15 Zn 4i 36 N 4i 5.35 .
15 Zn 4i 37 N 4i 4.10 .
15 Zn 4i 38 N 4i 8.84 .
16 Zn 4i 17 Zn 4i 6.87 .
16 Zn 4i 18 Zn 4i 4.16 .
16 Zn 4i 19 Zn 4i 7.19 .
16 Zn 4i 20 Zn 4i 3.04 .
16 Zn 4i 21 Zn 4i 2.95 .
16 Zn 4i 22 Zn 4i 5.78 .
16 Zn 4i 23 N 4i 8.57 .
16 Zn 4i 24 N 4i 3.38 .
16 Zn 4i 25 N 4i 7.00 .
16 Zn 4i 26 N 4i 3.69 .
16 Zn 4i 27 N 4i 5.79 .
16 Zn 4i 28 N 4i 6.02 .
16 Zn 4i 29 N 4i 1.97 .
16 Zn 4i 30 N 4i 9.11 .
16 Zn 4i 31 N 4i 2.12 .
16 Zn 4i 32 N 4i 6.83 .
16 Zn 4i 33 N 4i 4.44 .
16 Zn 4i 34 N 4i 6.62 .
16 Zn 4i 35 N 4i 5.35 .
16 Zn 4i 36 N 4i 3.92 .
16 Zn 4i 37 N 4i 8.84 .
16 Zn 4i 38 N 4i 4.10 .
17 Zn 4i 18 Zn 4i 3.86 .
17 Zn 4i 19 Zn 4i 3.07 .
17 Zn 4i 20 Zn 4i 5.31 .
17 Zn 4i 21 Zn 4i 4.47 .
17 Zn 4i 22 Zn 4i 3.16 .
17 Zn 4i 23 N 4i 6.13 .
17 Zn 4i 24 N 4i 8.64 .
17 Zn 4i 25 N 4i 6.67 .
17 Zn 4i 26 N 4i 9.22 .
17 Zn 4i 27 N 4i 9.31 .
17 Zn 4i 28 N 4i 6.84 .
17 Zn 4i 29 N 4i 7.61 .
17 Zn 4i 30 N 4i 4.13 .
17 Zn 4i 31 N 4i 4.92 .
17 Zn 4i 32 N 4i 4.11 .
17 Zn 4i 33 N 4i 3.16 .
17 Zn 4i 34 N 4i 1.95 .
17 Zn 4i 35 N 4i 2.05 .
17 Zn 4i 36 N 4i 4.09 .
17 Zn 4i 37 N 4i 2.99 .
17 Zn 4i 38 N 4i 6.28 .
18 Zn 4i 19 Zn 4i 5.31 .
18 Zn 4i 20 Zn 4i 3.07 .
18 Zn 4i 21 Zn 4i 3.16 .
18 Zn 4i 22 Zn 4i 4.47 .
18 Zn 4i 23 N 4i 8.64 .
18 Zn 4i 24 N 4i 6.13 .
18 Zn 4i 25 N 4i 9.22 .
18 Zn 4i 26 N 4i 6.67 .
18 Zn 4i 27 N 4i 6.84 .
18 Zn 4i 28 N 4i 9.31 .
18 Zn 4i 29 N 4i 4.13 .
18 Zn 4i 30 N 4i 7.61 .
18 Zn 4i 31 N 4i 4.11 .
18 Zn 4i 32 N 4i 4.92 .
18 Zn 4i 33 N 4i 1.95 .
18 Zn 4i 34 N 4i 3.16 .
18 Zn 4i 35 N 4i 4.09 .
18 Zn 4i 36 N 4i 2.05 .
18 Zn 4i 37 N 4i 6.28 .
18 Zn 4i 38 N 4i 2.99 .
19 Zn 4i 20 Zn 4i 7.03 .
19 Zn 4i 21 Zn 4i 4.24 .
19 Zn 4i 22 Zn 4i 3.55 .
19 Zn 4i 23 N 4i 4.17 .
19 Zn 4i 24 N 4i 8.81 .
19 Zn 4i 25 N 4i 5.85 .
19 Zn 4i 26 N 4i 8.52 .
19 Zn 4i 27 N 4i 7.29 .
19 Zn 4i 28 N 4i 5.89 .
19 Zn 4i 29 N 4i 8.12 .
19 Zn 4i 30 N 4i 3.08 .
19 Zn 4i 31 N 4i 5.95 .
19 Zn 4i 32 N 4i 2.06 .
19 Zn 4i 33 N 4i 5.20 .
19 Zn 4i 34 N 4i 3.07 .
19 Zn 4i 35 N 4i 3.87 .
19 Zn 4i 36 N 4i 4.18 .
19 Zn 4i 37 N 4i 2.02 .
19 Zn 4i 38 N 4i 8.19 .
20 Zn 4i 21 Zn 4i 3.55 .
20 Zn 4i 22 Zn 4i 4.24 .
20 Zn 4i 23 N 4i 8.81 .
20 Zn 4i 24 N 4i 4.17 .
20 Zn 4i 25 N 4i 8.52 .
20 Zn 4i 26 N 4i 5.85 .
20 Zn 4i 27 N 4i 5.89 .
20 Zn 4i 28 N 4i 7.29 .
20 Zn 4i 29 N 4i 3.08 .
20 Zn 4i 30 N 4i 8.12 .
20 Zn 4i 31 N 4i 2.06 .
20 Zn 4i 32 N 4i 5.95 .
20 Zn 4i 33 N 4i 3.07 .
20 Zn 4i 34 N 4i 5.20 .
20 Zn 4i 35 N 4i 4.18 .
20 Zn 4i 36 N 4i 3.87 .
20 Zn 4i 37 N 4i 8.19 .
20 Zn 4i 38 N 4i 2.02 .
21 Zn 4i 22 Zn 4i 3.44 .
21 Zn 4i 23 N 4i 8.18 .
21 Zn 4i 24 N 4i 6.08 .
21 Zn 4i 25 N 4i 9.36 .
21 Zn 4i 26 N 4i 6.57 .
21 Zn 4i 27 N 4i 8.12 .
21 Zn 4i 28 N 4i 8.96 .
21 Zn 4i 29 N 4i 4.11 .
21 Zn 4i 30 N 4i 6.30 .
21 Zn 4i 31 N 4i 2.06 .
21 Zn 4i 32 N 4i 4.07 .
21 Zn 4i 33 N 4i 3.33 .
21 Zn 4i 34 N 4i 4.22 .
21 Zn 4i 35 N 4i 3.13 .
21 Zn 4i 36 N 4i 1.97 .
21 Zn 4i 37 N 4i 5.96 .
21 Zn 4i 38 N 4i 5.28 .
22 Zn 4i 23 N 4i 6.08 .
22 Zn 4i 24 N 4i 8.18 .
22 Zn 4i 25 N 4i 6.57 .
22 Zn 4i 26 N 4i 9.36 .
22 Zn 4i 27 N 4i 8.96 .
22 Zn 4i 28 N 4i 8.12 .
22 Zn 4i 29 N 4i 6.30 .
22 Zn 4i 30 N 4i 4.11 .
22 Zn 4i 31 N 4i 4.07 .
22 Zn 4i 32 N 4i 2.06 .
22 Zn 4i 33 N 4i 4.22 .
22 Zn 4i 34 N 4i 3.33 .
22 Zn 4i 35 N 4i 1.97 .
22 Zn 4i 36 N 4i 3.13 .
22 Zn 4i 37 N 4i 5.28 .
22 Zn 4i 38 N 4i 5.96 .
23 N 4i 24 N 4i 5.45 .
23 N 4i 25 N 4i 3.01 .
23 N 4i 26 N 4i 5.56 .
23 N 4i 27 N 4i 3.34 .
23 N 4i 28 N 4i 3.38 .
23 N 4i 29 N 4i 7.82 .
23 N 4i 30 N 4i 3.51 .
23 N 4i 31 N 4i 9.67 .
23 N 4i 32 N 4i 4.37 .
23 N 4i 33 N 4i 8.89 .
23 N 4i 34 N 4i 5.66 .
23 N 4i 35 N 4i 6.98 .
23 N 4i 36 N 4i 7.54 .
23 N 4i 37 N 4i 3.40 .
23 N 4i 38 N 4i 7.35 .
24 N 4i 25 N 4i 5.56 .
24 N 4i 26 N 4i 3.01 .
24 N 4i 27 N 4i 3.38 .
24 N 4i 28 N 4i 3.34 .
24 N 4i 29 N 4i 3.51 .
24 N 4i 30 N 4i 7.82 .
24 N 4i 31 N 4i 4.37 .
24 N 4i 32 N 4i 9.67 .
24 N 4i 33 N 4i 5.66 .
24 N 4i 34 N 4i 8.89 .
24 N 4i 35 N 4i 7.54 .
24 N 4i 36 N 4i 6.98 .
24 N 4i 37 N 4i 7.35 .
24 N 4i 38 N 4i 3.40 .
25 N 4i 26 N 4i 3.56 .
25 N 4i 27 N 4i 3.04 .
25 N 4i 28 N 4i 3.25 .
25 N 4i 29 N 4i 5.97 .
25 N 4i 30 N 4i 3.41 .
25 N 4i 31 N 4i 8.89 .
25 N 4i 32 N 4i 5.66 .
25 N 4i 33 N 4i 9.67 .
25 N 4i 34 N 4i 6.84 .
25 N 4i 35 N 4i 7.19 .
25 N 4i 36 N 4i 8.99 .
25 N 4i 37 N 4i 5.07 .
25 N 4i 38 N 4i 6.95 .
26 N 4i 27 N 4i 3.25 .
26 N 4i 28 N 4i 3.04 .
26 N 4i 29 N 4i 3.41 .
26 N 4i 30 N 4i 5.97 .
26 N 4i 31 N 4i 5.66 .
26 N 4i 32 N 4i 8.89 .
26 N 4i 33 N 4i 6.84 .
26 N 4i 34 N 4i 9.67 .
26 N 4i 35 N 4i 8.99 .
26 N 4i 36 N 4i 7.19 .
26 N 4i 37 N 4i 6.95 .
26 N 4i 38 N 4i 5.07 .
27 N 4i 28 N 4i 3.93 .
27 N 4i 29 N 4i 4.75 .
27 N 4i 30 N 4i 5.64 .
27 N 4i 31 N 4i 6.98 .
27 N 4i 32 N 4i 7.54 .
27 N 4i 33 N 4i 7.19 .
27 N 4i 34 N 4i 8.99 .
27 N 4i 35 N 4i 9.67 .
27 N 4i 36 N 4i 8.06 .
27 N 4i 37 N 4i 6.40 .
27 N 4i 38 N 4i 4.17 .
28 N 4i 29 N 4i 5.64 .
28 N 4i 30 N 4i 4.75 .
28 N 4i 31 N 4i 7.54 .
28 N 4i 32 N 4i 6.98 .
28 N 4i 33 N 4i 8.99 .
28 N 4i 34 N 4i 7.19 .
28 N 4i 35 N 4i 8.06 .
28 N 4i 36 N 4i 9.67 .
28 N 4i 37 N 4i 4.17 .
28 N 4i 38 N 4i 6.40 .
29 N 4i 30 N 4i 9.05 .
29 N 4i 31 N 4i 3.40 .
29 N 4i 32 N 4i 7.35 .
29 N 4i 33 N 4i 5.07 .
29 N 4i 34 N 4i 6.95 .
29 N 4i 35 N 4i 6.40 .
29 N 4i 36 N 4i 4.17 .
29 N 4i 37 N 4i 9.67 .
29 N 4i 38 N 4i 3.87 .
30 N 4i 31 N 4i 7.35 .
30 N 4i 32 N 4i 3.40 .
30 N 4i 33 N 4i 6.95 .
30 N 4i 34 N 4i 5.07 .
30 N 4i 35 N 4i 4.17 .
30 N 4i 36 N 4i 6.40 .
30 N 4i 37 N 4i 3.87 .
30 N 4i 38 N 4i 9.67 .
31 N 4i 32 N 4i 5.45 .
31 N 4i 33 N 4i 3.01 .
31 N 4i 34 N 4i 5.56 .
31 N 4i 35 N 4i 3.34 .
31 N 4i 36 N 4i 3.38 .
31 N 4i 37 N 4i 7.82 .
31 N 4i 38 N 4i 3.51 .
32 N 4i 33 N 4i 5.56 .
32 N 4i 34 N 4i 3.01 .
32 N 4i 35 N 4i 3.38 .
32 N 4i 36 N 4i 3.34 .
32 N 4i 37 N 4i 3.51 .
32 N 4i 38 N 4i 7.82 .
33 N 4i 34 N 4i 3.56 .
33 N 4i 35 N 4i 3.04 .
33 N 4i 36 N 4i 3.25 .
33 N 4i 37 N 4i 5.97 .
33 N 4i 38 N 4i 3.41 .
34 N 4i 35 N 4i 3.25 .
34 N 4i 36 N 4i 3.04 .
34 N 4i 37 N 4i 3.41 .
34 N 4i 38 N 4i 5.97 .
35 N 4i 36 N 4i 3.93 .
35 N 4i 37 N 4i 4.75 .
35 N 4i 38 N 4i 5.64 .
36 N 4i 37 N 4i 5.64 .
36 N 4i 38 N 4i 4.75 .
37 N 4i 38 N 4i 9.05 .
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-1246028
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