Material:

Co3Si6N11

ID:

MMD-1896

Explore database:

Compounds with the same formula: Co3Si6N11 (1 entry found)
Compounds with the same elements: Co-Si-N (5 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

Co3Si6N11

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)

9.5548

b (Å)

9.5548

c (Å)

4.8587

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

443.573

Density (g/cm3)

3.739

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-183.8 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: Co3Si6N11

1 entry found

Compounds with the same elements: Co-Si-N

5 entries found

Binary compounds in Co-Si system

17 entries found

Binary compounds in Co-N system

183 entries found

Binary compounds in Si-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.04 μB/cell

Averaged magnetic moment

0.40 μB/atom

Magnetic polarization, Js = μ0Ms

0.42 T (= 334.2 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 Co 4c 0.841370 0.341370 0.914729 2.06 . .
2 Co 4c 0.158630 0.658630 0.914729 2.06 . .
3 Co 4c 0.341370 0.158630 0.914729 2.06 . .
4 Co 4c 0.658630 0.841370 0.914729 2.06 . .
5 Co 2a 0.500000 0.500000 0.963417 2.44 . .
6 Co 2a 0.000000 0.000000 0.963417 2.44 . .
7 Si 8d 0.285680 0.428107 0.538247 0.00 . .
8 Si 8d 0.714320 0.571893 0.538247 0.00 . .
9 Si 8d 0.785680 0.071893 0.538247 0.00 . .
10 Si 8d 0.214320 0.928107 0.538247 0.00 . .
11 Si 8d 0.571893 0.285680 0.538247 0.00 . .
12 Si 8d 0.428107 0.714320 0.538247 0.00 . .
13 Si 8d 0.928107 0.785680 0.538247 0.00 . .
14 Si 8d 0.071893 0.214320 0.538247 0.00 . .
15 Si 4c 0.375342 0.875342 0.044223 0.00 . .
16 Si 4c 0.624658 0.124658 0.044223 0.00 . .
17 Si 4c 0.875342 0.624658 0.044223 0.00 . .
18 Si 4c 0.124658 0.375342 0.044223 0.00 . .
19 N 8d 0.411302 0.318480 0.684883 0.08 . .
20 N 8d 0.588698 0.681520 0.684883 0.08 . .
21 N 8d 0.911302 0.181520 0.684883 0.08 . .
22 N 8d 0.088698 0.818480 0.684883 0.08 . .
23 N 8d 0.681520 0.411302 0.684883 0.08 . .
24 N 8d 0.318480 0.588698 0.684883 0.08 . .
25 N 8d 0.818480 0.911302 0.684883 0.08 . .
26 N 8d 0.181520 0.088698 0.684883 0.08 . .
27 N 8d 0.280741 0.432695 0.183573 0.01 . .
28 N 8d 0.719259 0.567305 0.183573 0.01 . .
29 N 8d 0.780741 0.067305 0.183573 0.01 . .
30 N 8d 0.219259 0.932695 0.183573 0.01 . .
31 N 8d 0.567305 0.280741 0.183573 0.01 . .
32 N 8d 0.432695 0.719259 0.183573 0.01 . .
33 N 8d 0.932695 0.780741 0.183573 0.01 . .
34 N 8d 0.067305 0.219259 0.183573 0.01 . .
35 N 4c 0.366391 0.866391 0.683816 0.04 . .
36 N 4c 0.633609 0.133609 0.683816 0.04 . .
37 N 4c 0.866391 0.633609 0.683816 0.04 . .
38 N 4c 0.133609 0.366391 0.683816 0.04 . .
39 N 2b 0.000000 0.500000 0.092776 0.11 . .
40 N 2b 0.500000 0.000000 0.092776 0.11 . .
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 4c 2 Co 4c 4.29 .
1 Co 4c 3 Co 4c 5.09 .
1 Co 4c 4 Co 4c 5.09 .
1 Co 4c 5 Co 2a 3.60 .
1 Co 4c 6 Co 2a 3.60 .
1 Co 4c 7 Si 8d 4.70 .
1 Co 4c 8 Si 8d 3.11 .
1 Co 4c 9 Si 8d 3.20 .
1 Co 4c 10 Si 8d 5.62 .
1 Co 4c 11 Si 8d 3.20 .
1 Co 4c 12 Si 8d 5.62 .
1 Co 4c 13 Si 8d 4.70 .
1 Co 4c 14 Si 8d 3.11 .
1 Co 4c 15 Si 4c 6.33 .
1 Co 4c 16 Si 4c 3.00 .
1 Co 4c 17 Si 4c 2.80 .
1 Co 4c 18 Si 4c 2.80 .
1 Co 4c 19 N 8d 4.26 .
1 Co 4c 20 N 8d 4.20 .
1 Co 4c 21 N 8d 2.01 .
1 Co 4c 22 N 8d 5.25 .
1 Co 4c 23 N 8d 2.01 .
1 Co 4c 24 N 8d 5.25 .
1 Co 4c 25 N 8d 4.26 .
1 Co 4c 26 N 8d 4.20 .
1 Co 4c 27 N 8d 4.48 .
1 Co 4c 28 N 8d 2.78 .
1 Co 4c 29 N 8d 2.98 .
1 Co 4c 30 N 8d 5.48 .
1 Co 4c 31 N 8d 2.98 .
1 Co 4c 32 N 8d 5.48 .
1 Co 4c 33 N 8d 4.48 .
1 Co 4c 34 N 8d 2.78 .
1 Co 4c 35 N 4c 6.52 .
1 Co 4c 36 N 4c 3.02 .
1 Co 4c 37 N 4c 3.02 .
1 Co 4c 38 N 4c 3.02 .
1 Co 4c 39 N 2b 2.31 .
1 Co 4c 40 N 2b 4.69 .
2 Co 4c 3 Co 4c 5.09 .
2 Co 4c 4 Co 4c 5.09 .
2 Co 4c 5 Co 2a 3.60 .
2 Co 4c 6 Co 2a 3.60 .
2 Co 4c 7 Si 8d 3.11 .
2 Co 4c 8 Si 8d 4.70 .
2 Co 4c 9 Si 8d 5.62 .
2 Co 4c 10 Si 8d 3.20 .
2 Co 4c 11 Si 8d 5.62 .
2 Co 4c 12 Si 8d 3.20 .
2 Co 4c 13 Si 8d 3.11 .
2 Co 4c 14 Si 8d 4.70 .
2 Co 4c 15 Si 4c 3.00 .
2 Co 4c 16 Si 4c 6.33 .
2 Co 4c 17 Si 4c 2.80 .
2 Co 4c 18 Si 4c 2.80 .
2 Co 4c 19 N 8d 4.20 .
2 Co 4c 20 N 8d 4.26 .
2 Co 4c 21 N 8d 5.25 .
2 Co 4c 22 N 8d 2.01 .
2 Co 4c 23 N 8d 5.25 .
2 Co 4c 24 N 8d 2.01 .
2 Co 4c 25 N 8d 4.20 .
2 Co 4c 26 N 8d 4.26 .
2 Co 4c 27 N 8d 2.78 .
2 Co 4c 28 N 8d 4.48 .
2 Co 4c 29 N 8d 5.48 .
2 Co 4c 30 N 8d 2.98 .
2 Co 4c 31 N 8d 5.48 .
2 Co 4c 32 N 8d 2.98 .
2 Co 4c 33 N 8d 2.78 .
2 Co 4c 34 N 8d 4.48 .
2 Co 4c 35 N 4c 3.02 .
2 Co 4c 36 N 4c 6.52 .
2 Co 4c 37 N 4c 3.02 .
2 Co 4c 38 N 4c 3.02 .
2 Co 4c 39 N 2b 2.31 .
2 Co 4c 40 N 2b 4.69 .
3 Co 4c 4 Co 4c 4.29 .
3 Co 4c 5 Co 2a 3.60 .
3 Co 4c 6 Co 2a 3.60 .
3 Co 4c 7 Si 8d 3.20 .
3 Co 4c 8 Si 8d 5.62 .
3 Co 4c 9 Si 8d 4.70 .
3 Co 4c 10 Si 8d 3.11 .
3 Co 4c 11 Si 8d 3.11 .
3 Co 4c 12 Si 8d 4.70 .
3 Co 4c 13 Si 8d 5.62 .
3 Co 4c 14 Si 8d 3.20 .
3 Co 4c 15 Si 4c 2.80 .
3 Co 4c 16 Si 4c 2.80 .
3 Co 4c 17 Si 4c 6.33 .
3 Co 4c 18 Si 4c 3.00 .
3 Co 4c 19 N 8d 2.01 .
3 Co 4c 20 N 8d 5.25 .
3 Co 4c 21 N 8d 4.26 .
3 Co 4c 22 N 8d 4.20 .
3 Co 4c 23 N 8d 4.20 .
3 Co 4c 24 N 8d 4.26 .
3 Co 4c 25 N 8d 5.25 .
3 Co 4c 26 N 8d 2.01 .
3 Co 4c 27 N 8d 2.98 .
3 Co 4c 28 N 8d 5.48 .
3 Co 4c 29 N 8d 4.48 .
3 Co 4c 30 N 8d 2.78 .
3 Co 4c 31 N 8d 2.78 .
3 Co 4c 32 N 8d 4.48 .
3 Co 4c 33 N 8d 5.48 .
3 Co 4c 34 N 8d 2.98 .
3 Co 4c 35 N 4c 3.02 .
3 Co 4c 36 N 4c 3.02 .
3 Co 4c 37 N 4c 6.52 .
3 Co 4c 38 N 4c 3.02 .
3 Co 4c 39 N 2b 4.69 .
3 Co 4c 40 N 2b 2.31 .
4 Co 4c 5 Co 2a 3.60 .
4 Co 4c 6 Co 2a 3.60 .
4 Co 4c 7 Si 8d 5.62 .
4 Co 4c 8 Si 8d 3.20 .
4 Co 4c 9 Si 8d 3.11 .
4 Co 4c 10 Si 8d 4.70 .
4 Co 4c 11 Si 8d 4.70 .
4 Co 4c 12 Si 8d 3.11 .
4 Co 4c 13 Si 8d 3.20 .
4 Co 4c 14 Si 8d 5.62 .
4 Co 4c 15 Si 4c 2.80 .
4 Co 4c 16 Si 4c 2.80 .
4 Co 4c 17 Si 4c 3.00 .
4 Co 4c 18 Si 4c 6.33 .
4 Co 4c 19 N 8d 5.25 .
4 Co 4c 20 N 8d 2.01 .
4 Co 4c 21 N 8d 4.20 .
4 Co 4c 22 N 8d 4.26 .
4 Co 4c 23 N 8d 4.26 .
4 Co 4c 24 N 8d 4.20 .
4 Co 4c 25 N 8d 2.01 .
4 Co 4c 26 N 8d 5.25 .
4 Co 4c 27 N 8d 5.48 .
4 Co 4c 28 N 8d 2.98 .
4 Co 4c 29 N 8d 2.78 .
4 Co 4c 30 N 8d 4.48 .
4 Co 4c 31 N 8d 4.48 .
4 Co 4c 32 N 8d 2.78 .
4 Co 4c 33 N 8d 2.98 .
4 Co 4c 34 N 8d 5.48 .
4 Co 4c 35 N 4c 3.02 .
4 Co 4c 36 N 4c 3.02 .
4 Co 4c 37 N 4c 3.02 .
4 Co 4c 38 N 4c 6.52 .
4 Co 4c 39 N 2b 4.69 .
4 Co 4c 40 N 2b 2.31 .
5 Co 2a 6 Co 2a 6.76 .
5 Co 2a 7 Si 8d 2.99 .
5 Co 2a 8 Si 8d 2.99 .
5 Co 2a 9 Si 8d 5.33 .
5 Co 2a 10 Si 8d 5.33 .
5 Co 2a 11 Si 8d 2.99 .
5 Co 2a 12 Si 8d 2.99 .
5 Co 2a 13 Si 8d 5.33 .
5 Co 2a 14 Si 8d 5.33 .
5 Co 2a 15 Si 4c 3.80 .
5 Co 2a 16 Si 4c 3.80 .
5 Co 2a 17 Si 4c 3.80 .
5 Co 2a 18 Si 4c 3.80 .
5 Co 2a 19 N 8d 2.36 .
5 Co 2a 20 N 8d 2.36 .
5 Co 2a 21 N 8d 5.15 .
5 Co 2a 22 N 8d 5.15 .
5 Co 2a 23 N 8d 2.36 .
5 Co 2a 24 N 8d 2.36 .
5 Co 2a 25 N 8d 5.15 .
5 Co 2a 26 N 8d 5.15 .
5 Co 2a 27 N 8d 2.44 .
5 Co 2a 28 N 8d 2.44 .
5 Co 2a 29 N 8d 5.04 .
5 Co 2a 30 N 8d 5.04 .
5 Co 2a 31 N 8d 2.44 .
5 Co 2a 32 N 8d 2.44 .
5 Co 2a 33 N 8d 5.04 .
5 Co 2a 34 N 8d 5.04 .
5 Co 2a 35 N 4c 3.97 .
5 Co 2a 36 N 4c 3.97 .
5 Co 2a 37 N 4c 3.97 .
5 Co 2a 38 N 4c 3.97 .
5 Co 2a 39 N 2b 4.82 .
5 Co 2a 40 N 2b 4.82 .
6 Co 2a 7 Si 8d 5.33 .
6 Co 2a 8 Si 8d 5.33 .
6 Co 2a 9 Si 8d 2.99 .
6 Co 2a 10 Si 8d 2.99 .
6 Co 2a 11 Si 8d 5.33 .
6 Co 2a 12 Si 8d 5.33 .
6 Co 2a 13 Si 8d 2.99 .
6 Co 2a 14 Si 8d 2.99 .
6 Co 2a 15 Si 4c 3.80 .
6 Co 2a 16 Si 4c 3.80 .
6 Co 2a 17 Si 4c 3.80 .
6 Co 2a 18 Si 4c 3.80 .
6 Co 2a 19 N 8d 5.15 .
6 Co 2a 20 N 8d 5.15 .
6 Co 2a 21 N 8d 2.36 .
6 Co 2a 22 N 8d 2.36 .
6 Co 2a 23 N 8d 5.15 .
6 Co 2a 24 N 8d 5.15 .
6 Co 2a 25 N 8d 2.36 .
6 Co 2a 26 N 8d 2.36 .
6 Co 2a 27 N 8d 5.04 .
6 Co 2a 28 N 8d 5.04 .
6 Co 2a 29 N 8d 2.44 .
6 Co 2a 30 N 8d 2.44 .
6 Co 2a 31 N 8d 5.04 .
6 Co 2a 32 N 8d 5.04 .
6 Co 2a 33 N 8d 2.44 .
6 Co 2a 34 N 8d 2.44 .
6 Co 2a 35 N 4c 3.97 .
6 Co 2a 36 N 4c 3.97 .
6 Co 2a 37 N 4c 3.97 .
6 Co 2a 38 N 4c 3.97 .
6 Co 2a 39 N 2b 4.82 .
6 Co 2a 40 N 2b 4.82 .
7 Si 8d 8 Si 8d 4.32 .
7 Si 8d 9 Si 8d 5.87 .
7 Si 8d 10 Si 8d 4.83 .
7 Si 8d 11 Si 8d 3.05 .
7 Si 8d 12 Si 8d 3.05 .
7 Si 8d 13 Si 8d 4.83 .
7 Si 8d 14 Si 8d 2.89 .
7 Si 8d 15 Si 4c 4.98 .
7 Si 8d 16 Si 4c 4.97 .
7 Si 8d 17 Si 4c 4.97 .
7 Si 8d 18 Si 4c 2.90 .
7 Si 8d 19 N 8d 1.75 .
7 Si 8d 20 N 8d 3.84 .
7 Si 8d 21 N 8d 4.34 .
7 Si 8d 22 N 8d 4.24 .
7 Si 8d 23 N 8d 3.85 .
7 Si 8d 24 N 8d 1.72 .
7 Si 8d 25 N 8d 6.46 .
7 Si 8d 26 N 8d 3.47 .
7 Si 8d 27 N 8d 1.72 .
7 Si 8d 28 N 8d 4.68 .
7 Si 8d 29 N 8d 6.10 .
7 Si 8d 30 N 8d 5.08 .
7 Si 8d 31 N 8d 3.49 .
7 Si 8d 32 N 8d 3.56 .
7 Si 8d 33 N 8d 5.07 .
7 Si 8d 34 N 8d 3.36 .
7 Si 8d 35 N 4c 4.32 .
7 Si 8d 36 N 4c 4.41 .
7 Si 8d 37 N 4c 4.52 .
7 Si 8d 38 N 4c 1.72 .
7 Si 8d 39 N 2b 3.55 .
7 Si 8d 40 N 2b 5.06 .
8 Si 8d 9 Si 8d 4.83 .
8 Si 8d 10 Si 8d 5.87 .
8 Si 8d 11 Si 8d 3.05 .
8 Si 8d 12 Si 8d 3.05 .
8 Si 8d 13 Si 8d 2.89 .
8 Si 8d 14 Si 8d 4.83 .
8 Si 8d 15 Si 4c 4.97 .
8 Si 8d 16 Si 4c 4.98 .
8 Si 8d 17 Si 4c 2.90 .
8 Si 8d 18 Si 4c 4.97 .
8 Si 8d 19 N 8d 3.84 .
8 Si 8d 20 N 8d 1.75 .
8 Si 8d 21 N 8d 4.24 .
8 Si 8d 22 N 8d 4.34 .
8 Si 8d 23 N 8d 1.72 .
8 Si 8d 24 N 8d 3.85 .
8 Si 8d 25 N 8d 3.47 .
8 Si 8d 26 N 8d 6.46 .
8 Si 8d 27 N 8d 4.68 .
8 Si 8d 28 N 8d 1.72 .
8 Si 8d 29 N 8d 5.08 .
8 Si 8d 30 N 8d 6.10 .
8 Si 8d 31 N 8d 3.56 .
8 Si 8d 32 N 8d 3.49 .
8 Si 8d 33 N 8d 3.36 .
8 Si 8d 34 N 8d 5.07 .
8 Si 8d 35 N 4c 4.41 .
8 Si 8d 36 N 4c 4.32 .
8 Si 8d 37 N 4c 1.72 .
8 Si 8d 38 N 4c 4.52 .
8 Si 8d 39 N 2b 3.55 .
8 Si 8d 40 N 2b 5.06 .
9 Si 8d 10 Si 8d 4.32 .
9 Si 8d 11 Si 8d 2.89 .
9 Si 8d 12 Si 8d 4.83 .
9 Si 8d 13 Si 8d 3.05 .
9 Si 8d 14 Si 8d 3.05 .
9 Si 8d 15 Si 4c 4.97 .
9 Si 8d 16 Si 4c 2.90 .
9 Si 8d 17 Si 4c 4.98 .
9 Si 8d 18 Si 4c 4.97 .
9 Si 8d 19 N 8d 4.34 .
9 Si 8d 20 N 8d 4.24 .
9 Si 8d 21 N 8d 1.75 .
9 Si 8d 22 N 8d 3.84 .
9 Si 8d 23 N 8d 3.47 .
9 Si 8d 24 N 8d 6.46 .
9 Si 8d 25 N 8d 1.72 .
9 Si 8d 26 N 8d 3.85 .
9 Si 8d 27 N 8d 6.10 .
9 Si 8d 28 N 8d 5.08 .
9 Si 8d 29 N 8d 1.72 .
9 Si 8d 30 N 8d 4.68 .
9 Si 8d 31 N 8d 3.36 .
9 Si 8d 32 N 8d 5.07 .
9 Si 8d 33 N 8d 3.56 .
9 Si 8d 34 N 8d 3.49 .
9 Si 8d 35 N 4c 4.52 .
9 Si 8d 36 N 4c 1.72 .
9 Si 8d 37 N 4c 4.32 .
9 Si 8d 38 N 4c 4.41 .
9 Si 8d 39 N 2b 5.06 .
9 Si 8d 40 N 2b 3.55 .
10 Si 8d 11 Si 8d 4.83 .
10 Si 8d 12 Si 8d 2.89 .
10 Si 8d 13 Si 8d 3.05 .
10 Si 8d 14 Si 8d 3.05 .
10 Si 8d 15 Si 4c 2.90 .
10 Si 8d 16 Si 4c 4.97 .
10 Si 8d 17 Si 4c 4.97 .
10 Si 8d 18 Si 4c 4.98 .
10 Si 8d 19 N 8d 4.24 .
10 Si 8d 20 N 8d 4.34 .
10 Si 8d 21 N 8d 3.84 .
10 Si 8d 22 N 8d 1.75 .
10 Si 8d 23 N 8d 6.46 .
10 Si 8d 24 N 8d 3.47 .
10 Si 8d 25 N 8d 3.85 .
10 Si 8d 26 N 8d 1.72 .
10 Si 8d 27 N 8d 5.08 .
10 Si 8d 28 N 8d 6.10 .
10 Si 8d 29 N 8d 4.68 .
10 Si 8d 30 N 8d 1.72 .
10 Si 8d 31 N 8d 5.07 .
10 Si 8d 32 N 8d 3.36 .
10 Si 8d 33 N 8d 3.49 .
10 Si 8d 34 N 8d 3.56 .
10 Si 8d 35 N 4c 1.72 .
10 Si 8d 36 N 4c 4.52 .
10 Si 8d 37 N 4c 4.41 .
10 Si 8d 38 N 4c 4.32 .
10 Si 8d 39 N 2b 5.06 .
10 Si 8d 40 N 2b 3.55 .
11 Si 8d 12 Si 8d 4.32 .
11 Si 8d 13 Si 8d 5.87 .
11 Si 8d 14 Si 8d 4.83 .
11 Si 8d 15 Si 4c 4.97 .
11 Si 8d 16 Si 4c 2.90 .
11 Si 8d 17 Si 4c 4.97 .
11 Si 8d 18 Si 4c 4.98 .
11 Si 8d 19 N 8d 1.72 .
11 Si 8d 20 N 8d 3.85 .
11 Si 8d 21 N 8d 3.47 .
11 Si 8d 22 N 8d 6.46 .
11 Si 8d 23 N 8d 1.75 .
11 Si 8d 24 N 8d 3.84 .
11 Si 8d 25 N 8d 4.34 .
11 Si 8d 26 N 8d 4.24 .
11 Si 8d 27 N 8d 3.56 .
11 Si 8d 28 N 8d 3.49 .
11 Si 8d 29 N 8d 3.36 .
11 Si 8d 30 N 8d 5.07 .
11 Si 8d 31 N 8d 1.72 .
11 Si 8d 32 N 8d 4.68 .
11 Si 8d 33 N 8d 6.10 .
11 Si 8d 34 N 8d 5.08 .
11 Si 8d 35 N 4c 4.52 .
11 Si 8d 36 N 4c 1.72 .
11 Si 8d 37 N 4c 4.41 .
11 Si 8d 38 N 4c 4.32 .
11 Si 8d 39 N 2b 5.06 .
11 Si 8d 40 N 2b 3.55 .
12 Si 8d 13 Si 8d 4.83 .
12 Si 8d 14 Si 8d 5.87 .
12 Si 8d 15 Si 4c 2.90 .
12 Si 8d 16 Si 4c 4.97 .
12 Si 8d 17 Si 4c 4.98 .
12 Si 8d 18 Si 4c 4.97 .
12 Si 8d 19 N 8d 3.85 .
12 Si 8d 20 N 8d 1.72 .
12 Si 8d 21 N 8d 6.46 .
12 Si 8d 22 N 8d 3.47 .
12 Si 8d 23 N 8d 3.84 .
12 Si 8d 24 N 8d 1.75 .
12 Si 8d 25 N 8d 4.24 .
12 Si 8d 26 N 8d 4.34 .
12 Si 8d 27 N 8d 3.49 .
12 Si 8d 28 N 8d 3.56 .
12 Si 8d 29 N 8d 5.07 .
12 Si 8d 30 N 8d 3.36 .
12 Si 8d 31 N 8d 4.68 .
12 Si 8d 32 N 8d 1.72 .
12 Si 8d 33 N 8d 5.08 .
12 Si 8d 34 N 8d 6.10 .
12 Si 8d 35 N 4c 1.72 .
12 Si 8d 36 N 4c 4.52 .
12 Si 8d 37 N 4c 4.32 .
12 Si 8d 38 N 4c 4.41 .
12 Si 8d 39 N 2b 5.06 .
12 Si 8d 40 N 2b 3.55 .
13 Si 8d 14 Si 8d 4.32 .
13 Si 8d 15 Si 4c 4.98 .
13 Si 8d 16 Si 4c 4.97 .
13 Si 8d 17 Si 4c 2.90 .
13 Si 8d 18 Si 4c 4.97 .
13 Si 8d 19 N 8d 6.46 .
13 Si 8d 20 N 8d 3.47 .
13 Si 8d 21 N 8d 3.85 .
13 Si 8d 22 N 8d 1.72 .
13 Si 8d 23 N 8d 4.34 .
13 Si 8d 24 N 8d 4.24 .
13 Si 8d 25 N 8d 1.75 .
13 Si 8d 26 N 8d 3.84 .
13 Si 8d 27 N 8d 5.07 .
13 Si 8d 28 N 8d 3.36 .
13 Si 8d 29 N 8d 3.49 .
13 Si 8d 30 N 8d 3.56 .
13 Si 8d 31 N 8d 6.10 .
13 Si 8d 32 N 8d 5.08 .
13 Si 8d 33 N 8d 1.72 .
13 Si 8d 34 N 8d 4.68 .
13 Si 8d 35 N 4c 4.32 .
13 Si 8d 36 N 4c 4.41 .
13 Si 8d 37 N 4c 1.72 .
13 Si 8d 38 N 4c 4.52 .
13 Si 8d 39 N 2b 3.55 .
13 Si 8d 40 N 2b 5.06 .
14 Si 8d 15 Si 4c 4.97 .
14 Si 8d 16 Si 4c 4.98 .
14 Si 8d 17 Si 4c 4.97 .
14 Si 8d 18 Si 4c 2.90 .
14 Si 8d 19 N 8d 3.47 .
14 Si 8d 20 N 8d 6.46 .
14 Si 8d 21 N 8d 1.72 .
14 Si 8d 22 N 8d 3.85 .
14 Si 8d 23 N 8d 4.24 .
14 Si 8d 24 N 8d 4.34 .
14 Si 8d 25 N 8d 3.84 .
14 Si 8d 26 N 8d 1.75 .
14 Si 8d 27 N 8d 3.36 .
14 Si 8d 28 N 8d 5.07 .
14 Si 8d 29 N 8d 3.56 .
14 Si 8d 30 N 8d 3.49 .
14 Si 8d 31 N 8d 5.08 .
14 Si 8d 32 N 8d 6.10 .
14 Si 8d 33 N 8d 4.68 .
14 Si 8d 34 N 8d 1.72 .
14 Si 8d 35 N 4c 4.41 .
14 Si 8d 36 N 4c 4.32 .
14 Si 8d 37 N 4c 4.52 .
14 Si 8d 38 N 4c 1.72 .
14 Si 8d 39 N 2b 3.55 .
14 Si 8d 40 N 2b 5.06 .
15 Si 4c 16 Si 4c 3.37 .
15 Si 4c 17 Si 4c 5.34 .
15 Si 4c 18 Si 4c 5.34 .
15 Si 4c 19 N 8d 4.59 .
15 Si 4c 20 N 8d 3.26 .
15 Si 4c 21 N 8d 5.59 .
15 Si 4c 22 N 8d 3.29 .
15 Si 4c 23 N 8d 5.59 .
15 Si 4c 24 N 8d 3.29 .
15 Si 4c 25 N 8d 4.59 .
15 Si 4c 26 N 8d 3.26 .
15 Si 4c 27 N 8d 4.38 .
15 Si 4c 28 N 8d 4.46 .
15 Si 4c 29 N 8d 4.34 .
15 Si 4c 30 N 8d 1.73 .
15 Si 4c 31 N 8d 4.34 .
15 Si 4c 32 N 8d 1.73 .
15 Si 4c 33 N 8d 4.38 .
15 Si 4c 34 N 8d 4.46 .
15 Si 4c 35 N 4c 1.76 .
15 Si 4c 36 N 4c 3.90 .
15 Si 4c 37 N 4c 5.51 .
15 Si 4c 38 N 4c 5.51 .
15 Si 4c 39 N 2b 5.08 .
15 Si 4c 40 N 2b 1.70 .
16 Si 4c 17 Si 4c 5.34 .
16 Si 4c 18 Si 4c 5.34 .
16 Si 4c 19 N 8d 3.26 .
16 Si 4c 20 N 8d 4.59 .
16 Si 4c 21 N 8d 3.29 .
16 Si 4c 22 N 8d 5.59 .
16 Si 4c 23 N 8d 3.29 .
16 Si 4c 24 N 8d 5.59 .
16 Si 4c 25 N 8d 3.26 .
16 Si 4c 26 N 8d 4.59 .
16 Si 4c 27 N 8d 4.46 .
16 Si 4c 28 N 8d 4.38 .
16 Si 4c 29 N 8d 1.73 .
16 Si 4c 30 N 8d 4.34 .
16 Si 4c 31 N 8d 1.73 .
16 Si 4c 32 N 8d 4.34 .
16 Si 4c 33 N 8d 4.46 .
16 Si 4c 34 N 8d 4.38 .
16 Si 4c 35 N 4c 3.90 .
16 Si 4c 36 N 4c 1.76 .
16 Si 4c 37 N 4c 5.51 .
16 Si 4c 38 N 4c 5.51 .
16 Si 4c 39 N 2b 5.08 .
16 Si 4c 40 N 2b 1.70 .
17 Si 4c 18 Si 4c 3.37 .
17 Si 4c 19 N 8d 5.59 .
17 Si 4c 20 N 8d 3.29 .
17 Si 4c 21 N 8d 4.59 .
17 Si 4c 22 N 8d 3.26 .
17 Si 4c 23 N 8d 3.26 .
17 Si 4c 24 N 8d 4.59 .
17 Si 4c 25 N 8d 3.29 .
17 Si 4c 26 N 8d 5.59 .
17 Si 4c 27 N 8d 4.34 .
17 Si 4c 28 N 8d 1.73 .
17 Si 4c 29 N 8d 4.38 .
17 Si 4c 30 N 8d 4.46 .
17 Si 4c 31 N 8d 4.46 .
17 Si 4c 32 N 8d 4.38 .
17 Si 4c 33 N 8d 1.73 .
17 Si 4c 34 N 8d 4.34 .
17 Si 4c 35 N 4c 5.51 .
17 Si 4c 36 N 4c 5.51 .
17 Si 4c 37 N 4c 1.76 .
17 Si 4c 38 N 4c 3.90 .
17 Si 4c 39 N 2b 1.70 .
17 Si 4c 40 N 2b 5.08 .
18 Si 4c 19 N 8d 3.29 .
18 Si 4c 20 N 8d 5.59 .
18 Si 4c 21 N 8d 3.26 .
18 Si 4c 22 N 8d 4.59 .
18 Si 4c 23 N 8d 4.59 .
18 Si 4c 24 N 8d 3.26 .
18 Si 4c 25 N 8d 5.59 .
18 Si 4c 26 N 8d 3.29 .
18 Si 4c 27 N 8d 1.73 .
18 Si 4c 28 N 8d 4.34 .
18 Si 4c 29 N 8d 4.46 .
18 Si 4c 30 N 8d 4.38 .
18 Si 4c 31 N 8d 4.38 .
18 Si 4c 32 N 8d 4.46 .
18 Si 4c 33 N 8d 4.34 .
18 Si 4c 34 N 8d 1.73 .
18 Si 4c 35 N 4c 5.51 .
18 Si 4c 36 N 4c 5.51 .
18 Si 4c 37 N 4c 3.90 .
18 Si 4c 38 N 4c 1.76 .
18 Si 4c 39 N 2b 1.70 .
18 Si 4c 40 N 2b 5.08 .
19 N 8d 20 N 8d 3.86 .
19 N 8d 21 N 8d 4.95 .
19 N 8d 22 N 8d 5.69 .
19 N 8d 23 N 8d 2.73 .
19 N 8d 24 N 8d 2.73 .
19 N 8d 25 N 8d 5.50 .
19 N 8d 26 N 8d 3.10 .
19 N 8d 27 N 8d 2.94 .
19 N 8d 28 N 8d 4.49 .
19 N 8d 29 N 8d 4.91 .
19 N 8d 30 N 8d 4.78 .
19 N 8d 31 N 8d 2.87 .
19 N 8d 32 N 8d 4.54 .
19 N 8d 33 N 8d 6.80 .
19 N 8d 34 N 8d 4.19 .
19 N 8d 35 N 4c 4.34 .
19 N 8d 36 N 4c 2.76 .
19 N 8d 37 N 4c 5.29 .
19 N 8d 38 N 4c 2.69 .
19 N 8d 39 N 2b 4.73 .
19 N 8d 40 N 2b 3.73 .
20 N 8d 21 N 8d 5.69 .
20 N 8d 22 N 8d 4.95 .
20 N 8d 23 N 8d 2.73 .
20 N 8d 24 N 8d 2.73 .
20 N 8d 25 N 8d 3.10 .
20 N 8d 26 N 8d 5.50 .
20 N 8d 27 N 8d 4.49 .
20 N 8d 28 N 8d 2.94 .
20 N 8d 29 N 8d 4.78 .
20 N 8d 30 N 8d 4.91 .
20 N 8d 31 N 8d 4.54 .
20 N 8d 32 N 8d 2.87 .
20 N 8d 33 N 8d 4.19 .
20 N 8d 34 N 8d 6.80 .
20 N 8d 35 N 4c 2.76 .
20 N 8d 36 N 4c 4.34 .
20 N 8d 37 N 4c 2.69 .
20 N 8d 38 N 4c 5.29 .
20 N 8d 39 N 2b 4.73 .
20 N 8d 40 N 2b 3.73 .
21 N 8d 22 N 8d 3.86 .
21 N 8d 23 N 8d 3.10 .
21 N 8d 24 N 8d 5.50 .
21 N 8d 25 N 8d 2.73 .
21 N 8d 26 N 8d 2.73 .
21 N 8d 27 N 8d 4.91 .
21 N 8d 28 N 8d 4.78 .
21 N 8d 29 N 8d 2.94 .
21 N 8d 30 N 8d 4.49 .
21 N 8d 31 N 8d 4.19 .
21 N 8d 32 N 8d 6.80 .
21 N 8d 33 N 8d 4.54 .
21 N 8d 34 N 8d 2.87 .
21 N 8d 35 N 4c 5.29 .
21 N 8d 36 N 4c 2.69 .
21 N 8d 37 N 4c 4.34 .
21 N 8d 38 N 4c 2.76 .
21 N 8d 39 N 2b 3.73 .
21 N 8d 40 N 2b 4.73 .
22 N 8d 23 N 8d 5.50 .
22 N 8d 24 N 8d 3.10 .
22 N 8d 25 N 8d 2.73 .
22 N 8d 26 N 8d 2.73 .
22 N 8d 27 N 8d 4.78 .
22 N 8d 28 N 8d 4.91 .
22 N 8d 29 N 8d 4.49 .
22 N 8d 30 N 8d 2.94 .
22 N 8d 31 N 8d 6.80 .
22 N 8d 32 N 8d 4.19 .
22 N 8d 33 N 8d 2.87 .
22 N 8d 34 N 8d 4.54 .
22 N 8d 35 N 4c 2.69 .
22 N 8d 36 N 4c 5.29 .
22 N 8d 37 N 4c 2.76 .
22 N 8d 38 N 4c 4.34 .
22 N 8d 39 N 2b 3.73 .
22 N 8d 40 N 2b 4.73 .
23 N 8d 24 N 8d 3.86 .
23 N 8d 25 N 8d 4.95 .
23 N 8d 26 N 8d 5.69 .
23 N 8d 27 N 8d 4.54 .
23 N 8d 28 N 8d 2.87 .
23 N 8d 29 N 8d 4.19 .
23 N 8d 30 N 8d 6.80 .
23 N 8d 31 N 8d 2.94 .
23 N 8d 32 N 8d 4.49 .
23 N 8d 33 N 8d 4.91 .
23 N 8d 34 N 8d 4.78 .
23 N 8d 35 N 4c 5.29 .
23 N 8d 36 N 4c 2.69 .
23 N 8d 37 N 4c 2.76 .
23 N 8d 38 N 4c 4.34 .
23 N 8d 39 N 2b 3.73 .
23 N 8d 40 N 2b 4.73 .
24 N 8d 25 N 8d 5.69 .
24 N 8d 26 N 8d 4.95 .
24 N 8d 27 N 8d 2.87 .
24 N 8d 28 N 8d 4.54 .
24 N 8d 29 N 8d 6.80 .
24 N 8d 30 N 8d 4.19 .
24 N 8d 31 N 8d 4.49 .
24 N 8d 32 N 8d 2.94 .
24 N 8d 33 N 8d 4.78 .
24 N 8d 34 N 8d 4.91 .
24 N 8d 35 N 4c 2.69 .
24 N 8d 36 N 4c 5.29 .
24 N 8d 37 N 4c 4.34 .
24 N 8d 38 N 4c 2.76 .
24 N 8d 39 N 2b 3.73 .
24 N 8d 40 N 2b 4.73 .
25 N 8d 26 N 8d 3.86 .
25 N 8d 27 N 8d 6.80 .
25 N 8d 28 N 8d 4.19 .
25 N 8d 29 N 8d 2.87 .
25 N 8d 30 N 8d 4.54 .
25 N 8d 31 N 8d 4.91 .
25 N 8d 32 N 8d 4.78 .
25 N 8d 33 N 8d 2.94 .
25 N 8d 34 N 8d 4.49 .
25 N 8d 35 N 4c 4.34 .
25 N 8d 36 N 4c 2.76 .
25 N 8d 37 N 4c 2.69 .
25 N 8d 38 N 4c 5.29 .
25 N 8d 39 N 2b 4.73 .
25 N 8d 40 N 2b 3.73 .
26 N 8d 27 N 8d 4.19 .
26 N 8d 28 N 8d 6.80 .
26 N 8d 29 N 8d 4.54 .
26 N 8d 30 N 8d 2.87 .
26 N 8d 31 N 8d 4.78 .
26 N 8d 32 N 8d 4.91 .
26 N 8d 33 N 8d 4.49 .
26 N 8d 34 N 8d 2.94 .
26 N 8d 35 N 4c 2.76 .
26 N 8d 36 N 4c 4.34 .
26 N 8d 37 N 4c 5.29 .
26 N 8d 38 N 4c 2.69 .
26 N 8d 39 N 2b 4.73 .
26 N 8d 40 N 2b 3.73 .
27 N 8d 28 N 8d 4.38 .
27 N 8d 29 N 8d 5.92 .
27 N 8d 30 N 8d 4.81 .
27 N 8d 31 N 8d 3.10 .
27 N 8d 32 N 8d 3.10 .
27 N 8d 33 N 8d 4.70 .
27 N 8d 34 N 8d 2.88 .
27 N 8d 35 N 4c 4.87 .
27 N 8d 36 N 4c 5.04 .
27 N 8d 37 N 4c 5.03 .
27 N 8d 38 N 4c 2.88 .
27 N 8d 39 N 2b 2.79 .
27 N 8d 40 N 2b 4.66 .
28 N 8d 29 N 8d 4.81 .
28 N 8d 30 N 8d 5.92 .
28 N 8d 31 N 8d 3.10 .
28 N 8d 32 N 8d 3.10 .
28 N 8d 33 N 8d 2.88 .
28 N 8d 34 N 8d 4.70 .
28 N 8d 35 N 4c 5.04 .
28 N 8d 36 N 4c 4.87 .
28 N 8d 37 N 4c 2.88 .
28 N 8d 38 N 4c 5.03 .
28 N 8d 39 N 2b 2.79 .
28 N 8d 40 N 2b 4.66 .
29 N 8d 30 N 8d 4.38 .
29 N 8d 31 N 8d 2.88 .
29 N 8d 32 N 8d 4.70 .
29 N 8d 33 N 8d 3.10 .
29 N 8d 34 N 8d 3.10 .
29 N 8d 35 N 4c 5.03 .
29 N 8d 36 N 4c 2.88 .
29 N 8d 37 N 4c 4.87 .
29 N 8d 38 N 4c 5.04 .
29 N 8d 39 N 2b 4.66 .
29 N 8d 40 N 2b 2.79 .
30 N 8d 31 N 8d 4.70 .
30 N 8d 32 N 8d 2.88 .
30 N 8d 33 N 8d 3.10 .
30 N 8d 34 N 8d 3.10 .
30 N 8d 35 N 4c 2.88 .
30 N 8d 36 N 4c 5.03 .
30 N 8d 37 N 4c 5.04 .
30 N 8d 38 N 4c 4.87 .
30 N 8d 39 N 2b 4.66 .
30 N 8d 40 N 2b 2.79 .
31 N 8d 32 N 8d 4.38 .
31 N 8d 33 N 8d 5.92 .
31 N 8d 34 N 8d 4.81 .
31 N 8d 35 N 4c 5.03 .
31 N 8d 36 N 4c 2.88 .
31 N 8d 37 N 4c 5.04 .
31 N 8d 38 N 4c 4.87 .
31 N 8d 39 N 2b 4.66 .
31 N 8d 40 N 2b 2.79 .
32 N 8d 33 N 8d 4.81 .
32 N 8d 34 N 8d 5.92 .
32 N 8d 35 N 4c 2.88 .
32 N 8d 36 N 4c 5.03 .
32 N 8d 37 N 4c 4.87 .
32 N 8d 38 N 4c 5.04 .
32 N 8d 39 N 2b 4.66 .
32 N 8d 40 N 2b 2.79 .
33 N 8d 34 N 8d 4.38 .
33 N 8d 35 N 4c 4.87 .
33 N 8d 36 N 4c 5.04 .
33 N 8d 37 N 4c 2.88 .
33 N 8d 38 N 4c 5.03 .
33 N 8d 39 N 2b 2.79 .
33 N 8d 40 N 2b 4.66 .
34 N 8d 35 N 4c 5.04 .
34 N 8d 36 N 4c 4.87 .
34 N 8d 37 N 4c 5.03 .
34 N 8d 38 N 4c 2.88 .
34 N 8d 39 N 2b 2.79 .
34 N 8d 40 N 2b 4.66 .
35 N 4c 36 N 4c 3.61 .
35 N 4c 37 N 4c 5.27 .
35 N 4c 38 N 4c 5.27 .
35 N 4c 39 N 2b 5.33 .
35 N 4c 40 N 2b 2.68 .
36 N 4c 37 N 4c 5.27 .
36 N 4c 38 N 4c 5.27 .
36 N 4c 39 N 2b 5.33 .
36 N 4c 40 N 2b 2.68 .
37 N 4c 38 N 4c 3.61 .
37 N 4c 39 N 2b 2.68 .
37 N 4c 40 N 2b 5.33 .
38 N 4c 39 N 2b 2.68 .
38 N 4c 40 N 2b 5.33 .
39 N 2b 40 N 2b 6.76 .
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-1245708
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