Material:

Mn3Si6N11

ID:

MMD-2968

Explore database:

Compounds with the same formula: Mn3Si6N11 (1 entry found)
Compounds with the same elements: Mn-Si-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

tetragonal

Space group number

100

Hermann-Mauguin

P4bm

Hall

P 4 -2ab

Point group

4mm

Structure data:

Normalized formula

Mn3Si6N11

The number of formula units per unit cell

2

The total number of atoms per unit cell

40

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

9.7624

b (Å)

9.7624

c (Å)

4.7949

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

456.974

Density (g/cm3)

3.542

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-483.7 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: Mn3Si6N11

1 entry found

Compounds with the same elements: Mn-Si-N

9 entries found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Si-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

24.00 μB/cell

Averaged magnetic moment

0.60 μB/atom

Magnetic polarization, Js = μ0Ms

0.61 T (= 485.4 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 Mn 4c 0.793944 0.293944 0.965182 3.55 . .
2 Mn 4c 0.206056 0.706056 0.965182 3.55 . .
3 Mn 4c 0.293944 0.206056 0.965182 3.55 . .
4 Mn 4c 0.706056 0.793944 0.965182 3.55 . .
5 Mn 2a 0.500000 0.500000 0.911817 3.57 . .
6 Mn 2a 0.000000 0.000000 0.911817 3.57 . .
7 Si 8d 0.290487 0.419891 0.531670 0.01 . .
8 Si 8d 0.709513 0.580109 0.531670 0.01 . .
9 Si 8d 0.790487 0.080109 0.531670 0.01 . .
10 Si 8d 0.209513 0.919891 0.531670 0.01 . .
11 Si 8d 0.580109 0.290487 0.531670 0.01 . .
12 Si 8d 0.419891 0.709513 0.531670 0.01 . .
13 Si 8d 0.919891 0.790487 0.531670 0.01 . .
14 Si 8d 0.080109 0.209513 0.531670 0.01 . .
15 Si 4c 0.384279 0.884279 0.046965 0.00 . .
16 Si 4c 0.615721 0.115721 0.046965 0.00 . .
17 Si 4c 0.884279 0.615721 0.046965 0.00 . .
18 Si 4c 0.115721 0.384279 0.046965 0.00 . .
19 N 8d 0.420272 0.319325 0.677096 -0.04 . .
20 N 8d 0.579728 0.680675 0.677096 -0.04 . .
21 N 8d 0.920272 0.180675 0.677096 -0.04 . .
22 N 8d 0.079728 0.819325 0.677096 -0.04 . .
23 N 8d 0.680675 0.420272 0.677096 -0.04 . .
24 N 8d 0.319325 0.579728 0.677096 -0.04 . .
25 N 8d 0.819325 0.920272 0.677096 -0.04 . .
26 N 8d 0.180675 0.079728 0.677096 -0.04 . .
27 N 8d 0.285962 0.402861 0.172796 -0.04 . .
28 N 8d 0.714038 0.597139 0.172796 -0.04 . .
29 N 8d 0.785962 0.097139 0.172796 -0.04 . .
30 N 8d 0.214038 0.902861 0.172796 -0.04 . .
31 N 8d 0.597139 0.285962 0.172796 -0.04 . .
32 N 8d 0.402861 0.714038 0.172796 -0.04 . .
33 N 8d 0.902861 0.785962 0.172796 -0.04 . .
34 N 8d 0.097139 0.214038 0.172796 -0.04 . .
35 N 4c 0.356383 0.856383 0.689014 0.05 . .
36 N 4c 0.643617 0.143617 0.689014 0.05 . .
37 N 4c 0.856383 0.643617 0.689014 0.05 . .
38 N 4c 0.143617 0.356383 0.689014 0.05 . .
39 N 2b 0.000000 0.500000 0.128152 0.03 . .
40 N 2b 0.500000 0.000000 0.128152 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 4c 2 Mn 4c 5.69 .
1 Mn 4c 3 Mn 4c 4.96 .
1 Mn 4c 4 Mn 4c 4.96 .
1 Mn 4c 5 Mn 2a 3.51 .
1 Mn 4c 6 Mn 2a 3.51 .
1 Mn 4c 7 Si 8d 5.42 .
1 Mn 4c 8 Si 8d 3.58 .
1 Mn 4c 9 Si 8d 2.95 .
1 Mn 4c 10 Si 8d 5.84 .
1 Mn 4c 11 Si 8d 2.95 .
1 Mn 4c 12 Si 8d 5.84 .
1 Mn 4c 13 Si 8d 5.42 .
1 Mn 4c 14 Si 8d 3.58 .
1 Mn 4c 15 Si 4c 5.67 .
1 Mn 4c 16 Si 4c 2.49 .
1 Mn 4c 17 Si 4c 3.29 .
1 Mn 4c 18 Si 4c 3.29 .
1 Mn 4c 19 N 8d 3.91 .
1 Mn 4c 20 N 8d 4.53 .
1 Mn 4c 21 N 8d 2.16 .
1 Mn 4c 22 N 8d 5.58 .
1 Mn 4c 23 N 8d 2.16 .
1 Mn 4c 24 N 8d 5.58 .
1 Mn 4c 25 N 8d 3.91 .
1 Mn 4c 26 N 8d 4.53 .
1 Mn 4c 27 N 8d 5.02 .
1 Mn 4c 28 N 8d 3.22 .
1 Mn 4c 29 N 8d 2.17 .
1 Mn 4c 30 N 8d 5.69 .
1 Mn 4c 31 N 8d 2.17 .
1 Mn 4c 32 N 8d 5.69 .
1 Mn 4c 33 N 8d 5.02 .
1 Mn 4c 34 N 8d 3.22 .
1 Mn 4c 35 N 4c 6.18 .
1 Mn 4c 36 N 4c 2.46 .
1 Mn 4c 37 N 4c 3.71 .
1 Mn 4c 38 N 4c 3.71 .
1 Mn 4c 39 N 2b 2.95 .
1 Mn 4c 40 N 2b 4.13 .
2 Mn 4c 3 Mn 4c 4.96 .
2 Mn 4c 4 Mn 4c 4.96 .
2 Mn 4c 5 Mn 2a 3.51 .
2 Mn 4c 6 Mn 2a 3.51 .
2 Mn 4c 7 Si 8d 3.58 .
2 Mn 4c 8 Si 8d 5.42 .
2 Mn 4c 9 Si 8d 5.84 .
2 Mn 4c 10 Si 8d 2.95 .
2 Mn 4c 11 Si 8d 5.84 .
2 Mn 4c 12 Si 8d 2.95 .
2 Mn 4c 13 Si 8d 3.58 .
2 Mn 4c 14 Si 8d 5.42 .
2 Mn 4c 15 Si 4c 2.49 .
2 Mn 4c 16 Si 4c 5.67 .
2 Mn 4c 17 Si 4c 3.29 .
2 Mn 4c 18 Si 4c 3.29 .
2 Mn 4c 19 N 8d 4.53 .
2 Mn 4c 20 N 8d 3.91 .
2 Mn 4c 21 N 8d 5.58 .
2 Mn 4c 22 N 8d 2.16 .
2 Mn 4c 23 N 8d 5.58 .
2 Mn 4c 24 N 8d 2.16 .
2 Mn 4c 25 N 8d 4.53 .
2 Mn 4c 26 N 8d 3.91 .
2 Mn 4c 27 N 8d 3.22 .
2 Mn 4c 28 N 8d 5.02 .
2 Mn 4c 29 N 8d 5.69 .
2 Mn 4c 30 N 8d 2.17 .
2 Mn 4c 31 N 8d 5.69 .
2 Mn 4c 32 N 8d 2.17 .
2 Mn 4c 33 N 8d 3.22 .
2 Mn 4c 34 N 8d 5.02 .
2 Mn 4c 35 N 4c 2.46 .
2 Mn 4c 36 N 4c 6.18 .
2 Mn 4c 37 N 4c 3.71 .
2 Mn 4c 38 N 4c 3.71 .
2 Mn 4c 39 N 2b 2.95 .
2 Mn 4c 40 N 2b 4.13 .
3 Mn 4c 4 Mn 4c 5.69 .
3 Mn 4c 5 Mn 2a 3.51 .
3 Mn 4c 6 Mn 2a 3.51 .
3 Mn 4c 7 Si 8d 2.95 .
3 Mn 4c 8 Si 8d 5.84 .
3 Mn 4c 9 Si 8d 5.42 .
3 Mn 4c 10 Si 8d 3.58 .
3 Mn 4c 11 Si 8d 3.58 .
3 Mn 4c 12 Si 8d 5.42 .
3 Mn 4c 13 Si 8d 5.84 .
3 Mn 4c 14 Si 8d 2.95 .
3 Mn 4c 15 Si 4c 3.29 .
3 Mn 4c 16 Si 4c 3.29 .
3 Mn 4c 17 Si 4c 5.67 .
3 Mn 4c 18 Si 4c 2.49 .
3 Mn 4c 19 N 8d 2.16 .
3 Mn 4c 20 N 8d 5.58 .
3 Mn 4c 21 N 8d 3.91 .
3 Mn 4c 22 N 8d 4.53 .
3 Mn 4c 23 N 8d 4.53 .
3 Mn 4c 24 N 8d 3.91 .
3 Mn 4c 25 N 8d 5.58 .
3 Mn 4c 26 N 8d 2.16 .
3 Mn 4c 27 N 8d 2.17 .
3 Mn 4c 28 N 8d 5.69 .
3 Mn 4c 29 N 8d 5.02 .
3 Mn 4c 30 N 8d 3.22 .
3 Mn 4c 31 N 8d 3.22 .
3 Mn 4c 32 N 8d 5.02 .
3 Mn 4c 33 N 8d 5.69 .
3 Mn 4c 34 N 8d 2.17 .
3 Mn 4c 35 N 4c 3.71 .
3 Mn 4c 36 N 4c 3.71 .
3 Mn 4c 37 N 4c 6.18 .
3 Mn 4c 38 N 4c 2.46 .
3 Mn 4c 39 N 2b 4.13 .
3 Mn 4c 40 N 2b 2.95 .
4 Mn 4c 5 Mn 2a 3.51 .
4 Mn 4c 6 Mn 2a 3.51 .
4 Mn 4c 7 Si 8d 5.84 .
4 Mn 4c 8 Si 8d 2.95 .
4 Mn 4c 9 Si 8d 3.58 .
4 Mn 4c 10 Si 8d 5.42 .
4 Mn 4c 11 Si 8d 5.42 .
4 Mn 4c 12 Si 8d 3.58 .
4 Mn 4c 13 Si 8d 2.95 .
4 Mn 4c 14 Si 8d 5.84 .
4 Mn 4c 15 Si 4c 3.29 .
4 Mn 4c 16 Si 4c 3.29 .
4 Mn 4c 17 Si 4c 2.49 .
4 Mn 4c 18 Si 4c 5.67 .
4 Mn 4c 19 N 8d 5.58 .
4 Mn 4c 20 N 8d 2.16 .
4 Mn 4c 21 N 8d 4.53 .
4 Mn 4c 22 N 8d 3.91 .
4 Mn 4c 23 N 8d 3.91 .
4 Mn 4c 24 N 8d 4.53 .
4 Mn 4c 25 N 8d 2.16 .
4 Mn 4c 26 N 8d 5.58 .
4 Mn 4c 27 N 8d 5.69 .
4 Mn 4c 28 N 8d 2.17 .
4 Mn 4c 29 N 8d 3.22 .
4 Mn 4c 30 N 8d 5.02 .
4 Mn 4c 31 N 8d 5.02 .
4 Mn 4c 32 N 8d 3.22 .
4 Mn 4c 33 N 8d 2.17 .
4 Mn 4c 34 N 8d 5.69 .
4 Mn 4c 35 N 4c 3.71 .
4 Mn 4c 36 N 4c 3.71 .
4 Mn 4c 37 N 4c 2.46 .
4 Mn 4c 38 N 4c 6.18 .
4 Mn 4c 39 N 2b 4.13 .
4 Mn 4c 40 N 2b 2.95 .
5 Mn 2a 6 Mn 2a 6.90 .
5 Mn 2a 7 Si 8d 2.85 .
5 Mn 2a 8 Si 8d 2.85 .
5 Mn 2a 9 Si 8d 5.31 .
5 Mn 2a 10 Si 8d 5.31 .
5 Mn 2a 11 Si 8d 2.85 .
5 Mn 2a 12 Si 8d 2.85 .
5 Mn 2a 13 Si 8d 5.31 .
5 Mn 2a 14 Si 8d 5.31 .
5 Mn 2a 15 Si 4c 3.97 .
5 Mn 2a 16 Si 4c 3.97 .
5 Mn 2a 17 Si 4c 3.97 .
5 Mn 2a 18 Si 4c 3.97 .
5 Mn 2a 19 N 8d 2.23 .
5 Mn 2a 20 N 8d 2.23 .
5 Mn 2a 21 N 8d 5.27 .
5 Mn 2a 22 N 8d 5.27 .
5 Mn 2a 23 N 8d 2.23 .
5 Mn 2a 24 N 8d 2.23 .
5 Mn 2a 25 N 8d 5.27 .
5 Mn 2a 26 N 8d 5.27 .
5 Mn 2a 27 N 8d 2.61 .
5 Mn 2a 28 N 8d 2.61 .
5 Mn 2a 29 N 8d 4.98 .
5 Mn 2a 30 N 8d 4.98 .
5 Mn 2a 31 N 8d 2.61 .
5 Mn 2a 32 N 8d 2.61 .
5 Mn 2a 33 N 8d 4.98 .
5 Mn 2a 34 N 8d 4.98 .
5 Mn 2a 35 N 4c 3.90 .
5 Mn 2a 36 N 4c 3.90 .
5 Mn 2a 37 N 4c 3.90 .
5 Mn 2a 38 N 4c 3.90 .
5 Mn 2a 39 N 2b 4.99 .
5 Mn 2a 40 N 2b 4.99 .
6 Mn 2a 7 Si 8d 5.31 .
6 Mn 2a 8 Si 8d 5.31 .
6 Mn 2a 9 Si 8d 2.85 .
6 Mn 2a 10 Si 8d 2.85 .
6 Mn 2a 11 Si 8d 5.31 .
6 Mn 2a 12 Si 8d 5.31 .
6 Mn 2a 13 Si 8d 2.85 .
6 Mn 2a 14 Si 8d 2.85 .
6 Mn 2a 15 Si 4c 3.97 .
6 Mn 2a 16 Si 4c 3.97 .
6 Mn 2a 17 Si 4c 3.97 .
6 Mn 2a 18 Si 4c 3.97 .
6 Mn 2a 19 N 8d 5.27 .
6 Mn 2a 20 N 8d 5.27 .
6 Mn 2a 21 N 8d 2.23 .
6 Mn 2a 22 N 8d 2.23 .
6 Mn 2a 23 N 8d 5.27 .
6 Mn 2a 24 N 8d 5.27 .
6 Mn 2a 25 N 8d 2.23 .
6 Mn 2a 26 N 8d 2.23 .
6 Mn 2a 27 N 8d 4.98 .
6 Mn 2a 28 N 8d 4.98 .
6 Mn 2a 29 N 8d 2.61 .
6 Mn 2a 30 N 8d 2.61 .
6 Mn 2a 31 N 8d 4.98 .
6 Mn 2a 32 N 8d 4.98 .
6 Mn 2a 33 N 8d 2.61 .
6 Mn 2a 34 N 8d 2.61 .
6 Mn 2a 35 N 4c 3.90 .
6 Mn 2a 36 N 4c 3.90 .
6 Mn 2a 37 N 4c 3.90 .
6 Mn 2a 38 N 4c 3.90 .
6 Mn 2a 39 N 2b 4.99 .
6 Mn 2a 40 N 2b 4.99 .
7 Si 8d 8 Si 8d 4.38 .
7 Si 8d 9 Si 8d 5.90 .
7 Si 8d 10 Si 8d 4.94 .
7 Si 8d 11 Si 8d 3.10 .
7 Si 8d 12 Si 8d 3.10 .
7 Si 8d 13 Si 8d 5.12 .
7 Si 8d 14 Si 8d 2.90 .
7 Si 8d 15 Si 4c 5.18 .
7 Si 8d 16 Si 4c 4.93 .
7 Si 8d 17 Si 4c 4.98 .
7 Si 8d 18 Si 4c 2.90 .
7 Si 8d 19 N 8d 1.75 .
7 Si 8d 20 N 8d 3.87 .
7 Si 8d 21 N 8d 4.36 .
7 Si 8d 22 N 8d 4.46 .
7 Si 8d 23 N 8d 3.87 .
7 Si 8d 24 N 8d 1.73 .
7 Si 8d 25 N 8d 6.74 .
7 Si 8d 26 N 8d 3.56 .
7 Si 8d 27 N 8d 1.73 .
7 Si 8d 28 N 8d 4.80 .
7 Si 8d 29 N 8d 6.02 .
7 Si 8d 30 N 8d 5.07 .
7 Si 8d 31 N 8d 3.69 .
7 Si 8d 32 N 8d 3.52 .
7 Si 8d 33 N 8d 5.48 .
7 Si 8d 34 N 8d 3.25 .
7 Si 8d 35 N 4c 4.38 .
7 Si 8d 36 N 4c 4.44 .
7 Si 8d 37 N 4c 4.83 .
7 Si 8d 38 N 4c 1.73 .
7 Si 8d 39 N 2b 3.52 .
7 Si 8d 40 N 2b 4.97 .
8 Si 8d 9 Si 8d 4.94 .
8 Si 8d 10 Si 8d 5.90 .
8 Si 8d 11 Si 8d 3.10 .
8 Si 8d 12 Si 8d 3.10 .
8 Si 8d 13 Si 8d 2.90 .
8 Si 8d 14 Si 8d 5.12 .
8 Si 8d 15 Si 4c 4.93 .
8 Si 8d 16 Si 4c 5.18 .
8 Si 8d 17 Si 4c 2.90 .
8 Si 8d 18 Si 4c 4.98 .
8 Si 8d 19 N 8d 3.87 .
8 Si 8d 20 N 8d 1.75 .
8 Si 8d 21 N 8d 4.46 .
8 Si 8d 22 N 8d 4.36 .
8 Si 8d 23 N 8d 1.73 .
8 Si 8d 24 N 8d 3.87 .
8 Si 8d 25 N 8d 3.56 .
8 Si 8d 26 N 8d 6.74 .
8 Si 8d 27 N 8d 4.80 .
8 Si 8d 28 N 8d 1.73 .
8 Si 8d 29 N 8d 5.07 .
8 Si 8d 30 N 8d 6.02 .
8 Si 8d 31 N 8d 3.52 .
8 Si 8d 32 N 8d 3.69 .
8 Si 8d 33 N 8d 3.25 .
8 Si 8d 34 N 8d 5.48 .
8 Si 8d 35 N 4c 4.44 .
8 Si 8d 36 N 4c 4.38 .
8 Si 8d 37 N 4c 1.73 .
8 Si 8d 38 N 4c 4.83 .
8 Si 8d 39 N 2b 3.52 .
8 Si 8d 40 N 2b 4.97 .
9 Si 8d 10 Si 8d 4.38 .
9 Si 8d 11 Si 8d 2.90 .
9 Si 8d 12 Si 8d 5.12 .
9 Si 8d 13 Si 8d 3.10 .
9 Si 8d 14 Si 8d 3.10 .
9 Si 8d 15 Si 4c 4.98 .
9 Si 8d 16 Si 4c 2.90 .
9 Si 8d 17 Si 4c 5.18 .
9 Si 8d 18 Si 4c 4.93 .
9 Si 8d 19 N 8d 4.36 .
9 Si 8d 20 N 8d 4.46 .
9 Si 8d 21 N 8d 1.75 .
9 Si 8d 22 N 8d 3.87 .
9 Si 8d 23 N 8d 3.56 .
9 Si 8d 24 N 8d 6.74 .
9 Si 8d 25 N 8d 1.73 .
9 Si 8d 26 N 8d 3.87 .
9 Si 8d 27 N 8d 6.02 .
9 Si 8d 28 N 8d 5.07 .
9 Si 8d 29 N 8d 1.73 .
9 Si 8d 30 N 8d 4.80 .
9 Si 8d 31 N 8d 3.25 .
9 Si 8d 32 N 8d 5.48 .
9 Si 8d 33 N 8d 3.52 .
9 Si 8d 34 N 8d 3.69 .
9 Si 8d 35 N 4c 4.83 .
9 Si 8d 36 N 4c 1.73 .
9 Si 8d 37 N 4c 4.38 .
9 Si 8d 38 N 4c 4.44 .
9 Si 8d 39 N 2b 4.97 .
9 Si 8d 40 N 2b 3.52 .
10 Si 8d 11 Si 8d 5.12 .
10 Si 8d 12 Si 8d 2.90 .
10 Si 8d 13 Si 8d 3.10 .
10 Si 8d 14 Si 8d 3.10 .
10 Si 8d 15 Si 4c 2.90 .
10 Si 8d 16 Si 4c 4.98 .
10 Si 8d 17 Si 4c 4.93 .
10 Si 8d 18 Si 4c 5.18 .
10 Si 8d 19 N 8d 4.46 .
10 Si 8d 20 N 8d 4.36 .
10 Si 8d 21 N 8d 3.87 .
10 Si 8d 22 N 8d 1.75 .
10 Si 8d 23 N 8d 6.74 .
10 Si 8d 24 N 8d 3.56 .
10 Si 8d 25 N 8d 3.87 .
10 Si 8d 26 N 8d 1.73 .
10 Si 8d 27 N 8d 5.07 .
10 Si 8d 28 N 8d 6.02 .
10 Si 8d 29 N 8d 4.80 .
10 Si 8d 30 N 8d 1.73 .
10 Si 8d 31 N 8d 5.48 .
10 Si 8d 32 N 8d 3.25 .
10 Si 8d 33 N 8d 3.69 .
10 Si 8d 34 N 8d 3.52 .
10 Si 8d 35 N 4c 1.73 .
10 Si 8d 36 N 4c 4.83 .
10 Si 8d 37 N 4c 4.44 .
10 Si 8d 38 N 4c 4.38 .
10 Si 8d 39 N 2b 4.97 .
10 Si 8d 40 N 2b 3.52 .
11 Si 8d 12 Si 8d 4.38 .
11 Si 8d 13 Si 8d 5.90 .
11 Si 8d 14 Si 8d 4.94 .
11 Si 8d 15 Si 4c 4.98 .
11 Si 8d 16 Si 4c 2.90 .
11 Si 8d 17 Si 4c 4.93 .
11 Si 8d 18 Si 4c 5.18 .
11 Si 8d 19 N 8d 1.73 .
11 Si 8d 20 N 8d 3.87 .
11 Si 8d 21 N 8d 3.56 .
11 Si 8d 22 N 8d 6.74 .
11 Si 8d 23 N 8d 1.75 .
11 Si 8d 24 N 8d 3.87 .
11 Si 8d 25 N 8d 4.36 .
11 Si 8d 26 N 8d 4.46 .
11 Si 8d 27 N 8d 3.52 .
11 Si 8d 28 N 8d 3.69 .
11 Si 8d 29 N 8d 3.25 .
11 Si 8d 30 N 8d 5.48 .
11 Si 8d 31 N 8d 1.73 .
11 Si 8d 32 N 8d 4.80 .
11 Si 8d 33 N 8d 6.02 .
11 Si 8d 34 N 8d 5.07 .
11 Si 8d 35 N 4c 4.83 .
11 Si 8d 36 N 4c 1.73 .
11 Si 8d 37 N 4c 4.44 .
11 Si 8d 38 N 4c 4.38 .
11 Si 8d 39 N 2b 4.97 .
11 Si 8d 40 N 2b 3.52 .
12 Si 8d 13 Si 8d 4.94 .
12 Si 8d 14 Si 8d 5.90 .
12 Si 8d 15 Si 4c 2.90 .
12 Si 8d 16 Si 4c 4.98 .
12 Si 8d 17 Si 4c 5.18 .
12 Si 8d 18 Si 4c 4.93 .
12 Si 8d 19 N 8d 3.87 .
12 Si 8d 20 N 8d 1.73 .
12 Si 8d 21 N 8d 6.74 .
12 Si 8d 22 N 8d 3.56 .
12 Si 8d 23 N 8d 3.87 .
12 Si 8d 24 N 8d 1.75 .
12 Si 8d 25 N 8d 4.46 .
12 Si 8d 26 N 8d 4.36 .
12 Si 8d 27 N 8d 3.69 .
12 Si 8d 28 N 8d 3.52 .
12 Si 8d 29 N 8d 5.48 .
12 Si 8d 30 N 8d 3.25 .
12 Si 8d 31 N 8d 4.80 .
12 Si 8d 32 N 8d 1.73 .
12 Si 8d 33 N 8d 5.07 .
12 Si 8d 34 N 8d 6.02 .
12 Si 8d 35 N 4c 1.73 .
12 Si 8d 36 N 4c 4.83 .
12 Si 8d 37 N 4c 4.38 .
12 Si 8d 38 N 4c 4.44 .
12 Si 8d 39 N 2b 4.97 .
12 Si 8d 40 N 2b 3.52 .
13 Si 8d 14 Si 8d 4.38 .
13 Si 8d 15 Si 4c 5.18 .
13 Si 8d 16 Si 4c 4.93 .
13 Si 8d 17 Si 4c 2.90 .
13 Si 8d 18 Si 4c 4.98 .
13 Si 8d 19 N 8d 6.74 .
13 Si 8d 20 N 8d 3.56 .
13 Si 8d 21 N 8d 3.87 .
13 Si 8d 22 N 8d 1.73 .
13 Si 8d 23 N 8d 4.36 .
13 Si 8d 24 N 8d 4.46 .
13 Si 8d 25 N 8d 1.75 .
13 Si 8d 26 N 8d 3.87 .
13 Si 8d 27 N 8d 5.48 .
13 Si 8d 28 N 8d 3.25 .
13 Si 8d 29 N 8d 3.69 .
13 Si 8d 30 N 8d 3.52 .
13 Si 8d 31 N 8d 6.02 .
13 Si 8d 32 N 8d 5.07 .
13 Si 8d 33 N 8d 1.73 .
13 Si 8d 34 N 8d 4.80 .
13 Si 8d 35 N 4c 4.38 .
13 Si 8d 36 N 4c 4.44 .
13 Si 8d 37 N 4c 1.73 .
13 Si 8d 38 N 4c 4.83 .
13 Si 8d 39 N 2b 3.52 .
13 Si 8d 40 N 2b 4.97 .
14 Si 8d 15 Si 4c 4.93 .
14 Si 8d 16 Si 4c 5.18 .
14 Si 8d 17 Si 4c 4.98 .
14 Si 8d 18 Si 4c 2.90 .
14 Si 8d 19 N 8d 3.56 .
14 Si 8d 20 N 8d 6.74 .
14 Si 8d 21 N 8d 1.73 .
14 Si 8d 22 N 8d 3.87 .
14 Si 8d 23 N 8d 4.46 .
14 Si 8d 24 N 8d 4.36 .
14 Si 8d 25 N 8d 3.87 .
14 Si 8d 26 N 8d 1.75 .
14 Si 8d 27 N 8d 3.25 .
14 Si 8d 28 N 8d 5.48 .
14 Si 8d 29 N 8d 3.52 .
14 Si 8d 30 N 8d 3.69 .
14 Si 8d 31 N 8d 5.07 .
14 Si 8d 32 N 8d 6.02 .
14 Si 8d 33 N 8d 4.80 .
14 Si 8d 34 N 8d 1.73 .
14 Si 8d 35 N 4c 4.44 .
14 Si 8d 36 N 4c 4.38 .
14 Si 8d 37 N 4c 4.83 .
14 Si 8d 38 N 4c 1.73 .
14 Si 8d 39 N 2b 3.52 .
14 Si 8d 40 N 2b 4.97 .
15 Si 4c 16 Si 4c 3.20 .
15 Si 4c 17 Si 4c 5.54 .
15 Si 4c 18 Si 4c 5.54 .
15 Si 4c 19 N 8d 4.62 .
15 Si 4c 20 N 8d 3.28 .
15 Si 4c 21 N 8d 5.66 .
15 Si 4c 22 N 8d 3.52 .
15 Si 4c 23 N 8d 5.66 .
15 Si 4c 24 N 8d 3.52 .
15 Si 4c 25 N 8d 4.62 .
15 Si 4c 26 N 8d 3.28 .
15 Si 4c 27 N 8d 4.83 .
15 Si 4c 28 N 8d 4.31 .
15 Si 4c 29 N 8d 4.48 .
15 Si 4c 30 N 8d 1.78 .
15 Si 4c 31 N 8d 4.48 .
15 Si 4c 32 N 8d 1.78 .
15 Si 4c 33 N 8d 4.83 .
15 Si 4c 34 N 8d 4.31 .
15 Si 4c 35 N 4c 1.76 .
15 Si 4c 36 N 4c 3.97 .
15 Si 4c 37 N 4c 5.45 .
15 Si 4c 38 N 4c 5.45 .
15 Si 4c 39 N 2b 5.32 .
15 Si 4c 40 N 2b 1.64 .
16 Si 4c 17 Si 4c 5.54 .
16 Si 4c 18 Si 4c 5.54 .
16 Si 4c 19 N 8d 3.28 .
16 Si 4c 20 N 8d 4.62 .
16 Si 4c 21 N 8d 3.52 .
16 Si 4c 22 N 8d 5.66 .
16 Si 4c 23 N 8d 3.52 .
16 Si 4c 24 N 8d 5.66 .
16 Si 4c 25 N 8d 3.28 .
16 Si 4c 26 N 8d 4.62 .
16 Si 4c 27 N 8d 4.31 .
16 Si 4c 28 N 8d 4.83 .
16 Si 4c 29 N 8d 1.78 .
16 Si 4c 30 N 8d 4.48 .
16 Si 4c 31 N 8d 1.78 .
16 Si 4c 32 N 8d 4.48 .
16 Si 4c 33 N 8d 4.31 .
16 Si 4c 34 N 8d 4.83 .
16 Si 4c 35 N 4c 3.97 .
16 Si 4c 36 N 4c 1.76 .
16 Si 4c 37 N 4c 5.45 .
16 Si 4c 38 N 4c 5.45 .
16 Si 4c 39 N 2b 5.32 .
16 Si 4c 40 N 2b 1.64 .
17 Si 4c 18 Si 4c 3.20 .
17 Si 4c 19 N 8d 5.66 .
17 Si 4c 20 N 8d 3.52 .
17 Si 4c 21 N 8d 4.62 .
17 Si 4c 22 N 8d 3.28 .
17 Si 4c 23 N 8d 3.28 .
17 Si 4c 24 N 8d 4.62 .
17 Si 4c 25 N 8d 3.52 .
17 Si 4c 26 N 8d 5.66 .
17 Si 4c 27 N 8d 4.48 .
17 Si 4c 28 N 8d 1.78 .
17 Si 4c 29 N 8d 4.83 .
17 Si 4c 30 N 8d 4.31 .
17 Si 4c 31 N 8d 4.31 .
17 Si 4c 32 N 8d 4.83 .
17 Si 4c 33 N 8d 1.78 .
17 Si 4c 34 N 8d 4.48 .
17 Si 4c 35 N 4c 5.45 .
17 Si 4c 36 N 4c 5.45 .
17 Si 4c 37 N 4c 1.76 .
17 Si 4c 38 N 4c 3.97 .
17 Si 4c 39 N 2b 1.64 .
17 Si 4c 40 N 2b 5.32 .
18 Si 4c 19 N 8d 3.52 .
18 Si 4c 20 N 8d 5.66 .
18 Si 4c 21 N 8d 3.28 .
18 Si 4c 22 N 8d 4.62 .
18 Si 4c 23 N 8d 4.62 .
18 Si 4c 24 N 8d 3.28 .
18 Si 4c 25 N 8d 5.66 .
18 Si 4c 26 N 8d 3.52 .
18 Si 4c 27 N 8d 1.78 .
18 Si 4c 28 N 8d 4.48 .
18 Si 4c 29 N 8d 4.31 .
18 Si 4c 30 N 8d 4.83 .
18 Si 4c 31 N 8d 4.83 .
18 Si 4c 32 N 8d 4.31 .
18 Si 4c 33 N 8d 4.48 .
18 Si 4c 34 N 8d 1.78 .
18 Si 4c 35 N 4c 5.45 .
18 Si 4c 36 N 4c 5.45 .
18 Si 4c 37 N 4c 3.97 .
18 Si 4c 38 N 4c 1.76 .
18 Si 4c 39 N 2b 1.64 .
18 Si 4c 40 N 2b 5.32 .
19 N 8d 20 N 8d 3.86 .
19 N 8d 21 N 8d 5.07 .
19 N 8d 22 N 8d 5.91 .
19 N 8d 23 N 8d 2.73 .
19 N 8d 24 N 8d 2.73 .
19 N 8d 25 N 8d 5.51 .
19 N 8d 26 N 8d 3.31 .
19 N 8d 27 N 8d 2.83 .
19 N 8d 28 N 8d 4.61 .
19 N 8d 29 N 8d 4.81 .
19 N 8d 30 N 8d 5.12 .
19 N 8d 31 N 8d 2.96 .
19 N 8d 32 N 8d 4.53 .
19 N 8d 33 N 8d 6.97 .
19 N 8d 34 N 8d 4.08 .
19 N 8d 35 N 4c 4.56 .
19 N 8d 36 N 4c 2.77 .
19 N 8d 37 N 4c 5.31 .
19 N 8d 38 N 4c 2.73 .
19 N 8d 39 N 2b 4.96 .
19 N 8d 40 N 2b 3.87 .
20 N 8d 21 N 8d 5.91 .
20 N 8d 22 N 8d 5.07 .
20 N 8d 23 N 8d 2.73 .
20 N 8d 24 N 8d 2.73 .
20 N 8d 25 N 8d 3.31 .
20 N 8d 26 N 8d 5.51 .
20 N 8d 27 N 8d 4.61 .
20 N 8d 28 N 8d 2.83 .
20 N 8d 29 N 8d 5.12 .
20 N 8d 30 N 8d 4.81 .
20 N 8d 31 N 8d 4.53 .
20 N 8d 32 N 8d 2.96 .
20 N 8d 33 N 8d 4.08 .
20 N 8d 34 N 8d 6.97 .
20 N 8d 35 N 4c 2.77 .
20 N 8d 36 N 4c 4.56 .
20 N 8d 37 N 4c 2.73 .
20 N 8d 38 N 4c 5.31 .
20 N 8d 39 N 2b 4.96 .
20 N 8d 40 N 2b 3.87 .
21 N 8d 22 N 8d 3.86 .
21 N 8d 23 N 8d 3.31 .
21 N 8d 24 N 8d 5.51 .
21 N 8d 25 N 8d 2.73 .
21 N 8d 26 N 8d 2.73 .
21 N 8d 27 N 8d 4.81 .
21 N 8d 28 N 8d 5.12 .
21 N 8d 29 N 8d 2.83 .
21 N 8d 30 N 8d 4.61 .
21 N 8d 31 N 8d 4.08 .
21 N 8d 32 N 8d 6.97 .
21 N 8d 33 N 8d 4.53 .
21 N 8d 34 N 8d 2.96 .
21 N 8d 35 N 4c 5.31 .
21 N 8d 36 N 4c 2.73 .
21 N 8d 37 N 4c 4.56 .
21 N 8d 38 N 4c 2.77 .
21 N 8d 39 N 2b 3.87 .
21 N 8d 40 N 2b 4.96 .
22 N 8d 23 N 8d 5.51 .
22 N 8d 24 N 8d 3.31 .
22 N 8d 25 N 8d 2.73 .
22 N 8d 26 N 8d 2.73 .
22 N 8d 27 N 8d 5.12 .
22 N 8d 28 N 8d 4.81 .
22 N 8d 29 N 8d 4.61 .
22 N 8d 30 N 8d 2.83 .
22 N 8d 31 N 8d 6.97 .
22 N 8d 32 N 8d 4.08 .
22 N 8d 33 N 8d 2.96 .
22 N 8d 34 N 8d 4.53 .
22 N 8d 35 N 4c 2.73 .
22 N 8d 36 N 4c 5.31 .
22 N 8d 37 N 4c 2.77 .
22 N 8d 38 N 4c 4.56 .
22 N 8d 39 N 2b 3.87 .
22 N 8d 40 N 2b 4.96 .
23 N 8d 24 N 8d 3.86 .
23 N 8d 25 N 8d 5.07 .
23 N 8d 26 N 8d 5.91 .
23 N 8d 27 N 8d 4.53 .
23 N 8d 28 N 8d 2.96 .
23 N 8d 29 N 8d 4.08 .
23 N 8d 30 N 8d 6.97 .
23 N 8d 31 N 8d 2.83 .
23 N 8d 32 N 8d 4.61 .
23 N 8d 33 N 8d 4.81 .
23 N 8d 34 N 8d 5.12 .
23 N 8d 35 N 4c 5.31 .
23 N 8d 36 N 4c 2.73 .
23 N 8d 37 N 4c 2.77 .
23 N 8d 38 N 4c 4.56 .
23 N 8d 39 N 2b 3.87 .
23 N 8d 40 N 2b 4.96 .
24 N 8d 25 N 8d 5.91 .
24 N 8d 26 N 8d 5.07 .
24 N 8d 27 N 8d 2.96 .
24 N 8d 28 N 8d 4.53 .
24 N 8d 29 N 8d 6.97 .
24 N 8d 30 N 8d 4.08 .
24 N 8d 31 N 8d 4.61 .
24 N 8d 32 N 8d 2.83 .
24 N 8d 33 N 8d 5.12 .
24 N 8d 34 N 8d 4.81 .
24 N 8d 35 N 4c 2.73 .
24 N 8d 36 N 4c 5.31 .
24 N 8d 37 N 4c 4.56 .
24 N 8d 38 N 4c 2.77 .
24 N 8d 39 N 2b 3.87 .
24 N 8d 40 N 2b 4.96 .
25 N 8d 26 N 8d 3.86 .
25 N 8d 27 N 8d 6.97 .
25 N 8d 28 N 8d 4.08 .
25 N 8d 29 N 8d 2.96 .
25 N 8d 30 N 8d 4.53 .
25 N 8d 31 N 8d 4.81 .
25 N 8d 32 N 8d 5.12 .
25 N 8d 33 N 8d 2.83 .
25 N 8d 34 N 8d 4.61 .
25 N 8d 35 N 4c 4.56 .
25 N 8d 36 N 4c 2.77 .
25 N 8d 37 N 4c 2.73 .
25 N 8d 38 N 4c 5.31 .
25 N 8d 39 N 2b 4.96 .
25 N 8d 40 N 2b 3.87 .
26 N 8d 27 N 8d 4.08 .
26 N 8d 28 N 8d 6.97 .
26 N 8d 29 N 8d 4.53 .
26 N 8d 30 N 8d 2.96 .
26 N 8d 31 N 8d 5.12 .
26 N 8d 32 N 8d 4.81 .
26 N 8d 33 N 8d 4.61 .
26 N 8d 34 N 8d 2.83 .
26 N 8d 35 N 4c 2.77 .
26 N 8d 36 N 4c 4.56 .
26 N 8d 37 N 4c 5.31 .
26 N 8d 38 N 4c 2.73 .
26 N 8d 39 N 2b 4.96 .
26 N 8d 40 N 2b 3.87 .
27 N 8d 28 N 8d 4.59 .
27 N 8d 29 N 8d 5.72 .
27 N 8d 30 N 8d 4.93 .
27 N 8d 31 N 8d 3.25 .
27 N 8d 32 N 8d 3.25 .
27 N 8d 33 N 8d 5.29 .
27 N 8d 34 N 8d 2.61 .
27 N 8d 35 N 4c 5.05 .
27 N 8d 36 N 4c 4.90 .
27 N 8d 37 N 4c 5.34 .
27 N 8d 38 N 4c 2.74 .
27 N 8d 39 N 2b 2.96 .
27 N 8d 40 N 2b 4.46 .
28 N 8d 29 N 8d 4.93 .
28 N 8d 30 N 8d 5.72 .
28 N 8d 31 N 8d 3.25 .
28 N 8d 32 N 8d 3.25 .
28 N 8d 33 N 8d 2.61 .
28 N 8d 34 N 8d 5.29 .
28 N 8d 35 N 4c 4.90 .
28 N 8d 36 N 4c 5.05 .
28 N 8d 37 N 4c 2.74 .
28 N 8d 38 N 4c 5.34 .
28 N 8d 39 N 2b 2.96 .
28 N 8d 40 N 2b 4.46 .
29 N 8d 30 N 8d 4.59 .
29 N 8d 31 N 8d 2.61 .
29 N 8d 32 N 8d 5.29 .
29 N 8d 33 N 8d 3.25 .
29 N 8d 34 N 8d 3.25 .
29 N 8d 35 N 4c 5.34 .
29 N 8d 36 N 4c 2.74 .
29 N 8d 37 N 4c 5.05 .
29 N 8d 38 N 4c 4.90 .
29 N 8d 39 N 2b 4.46 .
29 N 8d 40 N 2b 2.96 .
30 N 8d 31 N 8d 5.29 .
30 N 8d 32 N 8d 2.61 .
30 N 8d 33 N 8d 3.25 .
30 N 8d 34 N 8d 3.25 .
30 N 8d 35 N 4c 2.74 .
30 N 8d 36 N 4c 5.34 .
30 N 8d 37 N 4c 4.90 .
30 N 8d 38 N 4c 5.05 .
30 N 8d 39 N 2b 4.46 .
30 N 8d 40 N 2b 2.96 .
31 N 8d 32 N 8d 4.59 .
31 N 8d 33 N 8d 5.72 .
31 N 8d 34 N 8d 4.93 .
31 N 8d 35 N 4c 5.34 .
31 N 8d 36 N 4c 2.74 .
31 N 8d 37 N 4c 4.90 .
31 N 8d 38 N 4c 5.05 .
31 N 8d 39 N 2b 4.46 .
31 N 8d 40 N 2b 2.96 .
32 N 8d 33 N 8d 4.93 .
32 N 8d 34 N 8d 5.72 .
32 N 8d 35 N 4c 2.74 .
32 N 8d 36 N 4c 5.34 .
32 N 8d 37 N 4c 5.05 .
32 N 8d 38 N 4c 4.90 .
32 N 8d 39 N 2b 4.46 .
32 N 8d 40 N 2b 2.96 .
33 N 8d 34 N 8d 4.59 .
33 N 8d 35 N 4c 5.05 .
33 N 8d 36 N 4c 4.90 .
33 N 8d 37 N 4c 2.74 .
33 N 8d 38 N 4c 5.34 .
33 N 8d 39 N 2b 2.96 .
33 N 8d 40 N 2b 4.46 .
34 N 8d 35 N 4c 4.90 .
34 N 8d 36 N 4c 5.05 .
34 N 8d 37 N 4c 5.34 .
34 N 8d 38 N 4c 2.74 .
34 N 8d 39 N 2b 2.96 .
34 N 8d 40 N 2b 4.46 .
35 N 4c 36 N 4c 3.97 .
35 N 4c 37 N 4c 5.30 .
35 N 4c 38 N 4c 5.30 .
35 N 4c 39 N 2b 5.35 .
35 N 4c 40 N 2b 2.89 .
36 N 4c 37 N 4c 5.30 .
36 N 4c 38 N 4c 5.30 .
36 N 4c 39 N 2b 5.35 .
36 N 4c 40 N 2b 2.89 .
37 N 4c 38 N 4c 3.97 .
37 N 4c 39 N 2b 2.89 .
37 N 4c 40 N 2b 5.35 .
38 N 4c 39 N 2b 2.89 .
38 N 4c 40 N 2b 5.35 .
39 N 2b 40 N 2b 6.90 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1246222
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