Material:

Fe3SiN4

ID:

MMD-2319

Explore database:

Compounds with the same formula: Fe3SiN4 (2 entries found)
Compounds with the same elements: Fe-Si-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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Fe3SiN4

The number of formula units per unit cell

4

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

10.3222

b (Å)

5.8430

c (Å)

5.4396

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

328.079

Density (g/cm3)

5.095

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-142.3 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: Fe3SiN4

2 entries found

Compounds with the same elements: Fe-Si-N

6 entries found

Binary compounds in Fe-Si system

47 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Si-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 8d 0.358223 0.027195 0.159886 -0.00 . .
2 Fe 8d 0.141777 0.472805 0.659886 -0.00 . .
3 Fe 8d 0.641777 0.527195 0.840114 -0.00 . .
4 Fe 8d 0.858223 0.972805 0.340114 -0.00 . .
5 Fe 8d 0.641777 0.972805 0.840114 -0.00 . .
6 Fe 8d 0.858223 0.527195 0.340114 -0.00 . .
7 Fe 8d 0.358223 0.472805 0.159886 -0.00 . .
8 Fe 8d 0.141777 0.027195 0.659886 -0.00 . .
9 Fe 4c 0.354064 0.250000 0.937873 0.01 . .
10 Fe 4c 0.145936 0.250000 0.437873 0.01 . .
11 Fe 4c 0.645936 0.750000 0.062127 0.01 . .
12 Fe 4c 0.854064 0.750000 0.562127 0.01 . .
13 Si 4c 0.826531 0.250000 0.090167 0.00 . .
14 Si 4c 0.673469 0.250000 0.590167 0.00 . .
15 Si 4c 0.173469 0.750000 0.909833 0.00 . .
16 Si 4c 0.326531 0.750000 0.409833 0.00 . .
17 N 4c 0.147302 0.250000 0.085214 -0.00 . .
18 N 4c 0.352698 0.250000 0.585214 -0.00 . .
19 N 4c 0.852698 0.750000 0.914786 -0.00 . .
20 N 4c 0.647302 0.750000 0.414786 -0.00 . .
21 N 4c 0.707300 0.250000 0.932147 -0.00 . .
22 N 4c 0.792700 0.250000 0.432147 -0.00 . .
23 N 4c 0.292700 0.750000 0.067853 -0.00 . .
24 N 4c 0.207300 0.750000 0.567853 -0.00 . .
25 N 8d 0.717368 0.007334 0.169482 -0.00 . .
26 N 8d 0.782632 0.492666 0.669482 -0.00 . .
27 N 8d 0.282632 0.507334 0.830518 -0.00 . .
28 N 8d 0.217368 0.992666 0.330518 -0.00 . .
29 N 8d 0.282632 0.992666 0.830518 -0.00 . .
30 N 8d 0.217368 0.507334 0.330518 -0.00 . .
31 N 8d 0.717368 0.492666 0.169482 -0.00 . .
32 N 8d 0.782632 0.007334 0.669482 -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 8d 2 Fe 8d 4.38 .
1 Fe 8d 3 Fe 8d 4.49 .
1 Fe 8d 4 Fe 8d 5.26 .
1 Fe 8d 5 Fe 8d 3.42 .
1 Fe 8d 6 Fe 8d 6.01 .
1 Fe 8d 7 Fe 8d 2.60 .
1 Fe 8d 8 Fe 8d 3.52 .
1 Fe 8d 9 Fe 4c 1.78 .
1 Fe 8d 10 Fe 4c 2.96 .
1 Fe 8d 11 Fe 4c 3.42 .
1 Fe 8d 12 Fe 4c 5.80 .
1 Fe 8d 13 Si 4c 5.02 .
1 Fe 8d 14 Si 4c 4.21 .
1 Fe 8d 15 Si 4c 2.85 .
1 Fe 8d 16 Si 4c 2.14 .
1 Fe 8d 17 N 4c 2.57 .
1 Fe 8d 18 N 4c 2.66 .
1 Fe 8d 19 N 4c 5.52 .
1 Fe 8d 20 N 4c 3.67 .
1 Fe 8d 21 N 4c 4.03 .
1 Fe 8d 22 N 4c 4.90 .
1 Fe 8d 23 N 4c 1.83 .
1 Fe 8d 24 N 4c 3.16 .
1 Fe 8d 25 N 8d 3.71 .
1 Fe 8d 26 N 8d 5.81 .
1 Fe 8d 27 N 8d 3.42 .
1 Fe 8d 28 N 8d 1.74 .
1 Fe 8d 29 N 8d 1.96 .
1 Fe 8d 30 N 8d 3.29 .
1 Fe 8d 31 N 8d 4.60 .
1 Fe 8d 32 N 8d 5.13 .
2 Fe 8d 3 Fe 8d 5.26 .
2 Fe 8d 4 Fe 8d 4.49 .
2 Fe 8d 5 Fe 8d 6.01 .
2 Fe 8d 6 Fe 8d 3.42 .
2 Fe 8d 7 Fe 8d 3.52 .
2 Fe 8d 8 Fe 8d 2.60 .
2 Fe 8d 9 Fe 4c 2.96 .
2 Fe 8d 10 Fe 4c 1.78 .
2 Fe 8d 11 Fe 4c 5.80 .
2 Fe 8d 12 Fe 4c 3.42 .
2 Fe 8d 13 Si 4c 4.21 .
2 Fe 8d 14 Si 4c 5.02 .
2 Fe 8d 15 Si 4c 2.14 .
2 Fe 8d 16 Si 4c 2.85 .
2 Fe 8d 17 N 4c 2.66 .
2 Fe 8d 18 N 4c 2.57 .
2 Fe 8d 19 N 4c 3.67 .
2 Fe 8d 20 N 4c 5.52 .
2 Fe 8d 21 N 4c 4.90 .
2 Fe 8d 22 N 4c 4.03 .
2 Fe 8d 23 N 4c 3.16 .
2 Fe 8d 24 N 4c 1.83 .
2 Fe 8d 25 N 8d 5.81 .
2 Fe 8d 26 N 8d 3.71 .
2 Fe 8d 27 N 8d 1.74 .
2 Fe 8d 28 N 8d 3.42 .
2 Fe 8d 29 N 8d 3.29 .
2 Fe 8d 30 N 8d 1.96 .
2 Fe 8d 31 N 8d 5.13 .
2 Fe 8d 32 N 8d 4.60 .
3 Fe 8d 4 Fe 8d 4.38 .
3 Fe 8d 5 Fe 8d 2.60 .
3 Fe 8d 6 Fe 8d 3.52 .
3 Fe 8d 7 Fe 8d 3.42 .
3 Fe 8d 8 Fe 8d 6.01 .
3 Fe 8d 9 Fe 4c 3.42 .
3 Fe 8d 10 Fe 4c 5.80 .
3 Fe 8d 11 Fe 4c 1.78 .
3 Fe 8d 12 Fe 4c 2.96 .
3 Fe 8d 13 Si 4c 2.85 .
3 Fe 8d 14 Si 4c 2.14 .
3 Fe 8d 15 Si 4c 5.02 .
3 Fe 8d 16 Si 4c 4.21 .
3 Fe 8d 17 N 4c 5.52 .
3 Fe 8d 18 N 4c 3.67 .
3 Fe 8d 19 N 4c 2.57 .
3 Fe 8d 20 N 4c 2.66 .
3 Fe 8d 21 N 4c 1.83 .
3 Fe 8d 22 N 4c 3.16 .
3 Fe 8d 23 N 4c 4.03 .
3 Fe 8d 24 N 4c 4.90 .
3 Fe 8d 25 N 8d 3.42 .
3 Fe 8d 26 N 8d 1.74 .
3 Fe 8d 27 N 8d 3.71 .
3 Fe 8d 28 N 8d 5.81 .
3 Fe 8d 29 N 8d 4.60 .
3 Fe 8d 30 N 8d 5.13 .
3 Fe 8d 31 N 8d 1.96 .
3 Fe 8d 32 N 8d 3.29 .
4 Fe 8d 5 Fe 8d 3.52 .
4 Fe 8d 6 Fe 8d 2.60 .
4 Fe 8d 7 Fe 8d 6.01 .
4 Fe 8d 8 Fe 8d 3.42 .
4 Fe 8d 9 Fe 4c 5.80 .
4 Fe 8d 10 Fe 4c 3.42 .
4 Fe 8d 11 Fe 4c 2.96 .
4 Fe 8d 12 Fe 4c 1.78 .
4 Fe 8d 13 Si 4c 2.14 .
4 Fe 8d 14 Si 4c 2.85 .
4 Fe 8d 15 Si 4c 4.21 .
4 Fe 8d 16 Si 4c 5.02 .
4 Fe 8d 17 N 4c 3.67 .
4 Fe 8d 18 N 4c 5.52 .
4 Fe 8d 19 N 4c 2.66 .
4 Fe 8d 20 N 4c 2.57 .
4 Fe 8d 21 N 4c 3.16 .
4 Fe 8d 22 N 4c 1.83 .
4 Fe 8d 23 N 4c 4.90 .
4 Fe 8d 24 N 4c 4.03 .
4 Fe 8d 25 N 8d 1.74 .
4 Fe 8d 26 N 8d 3.42 .
4 Fe 8d 27 N 8d 5.81 .
4 Fe 8d 28 N 8d 3.71 .
4 Fe 8d 29 N 8d 5.13 .
4 Fe 8d 30 N 8d 4.60 .
4 Fe 8d 31 N 8d 3.29 .
4 Fe 8d 32 N 8d 1.96 .
5 Fe 8d 6 Fe 8d 4.38 .
5 Fe 8d 7 Fe 8d 4.49 .
5 Fe 8d 8 Fe 8d 5.26 .
5 Fe 8d 9 Fe 4c 3.42 .
5 Fe 8d 10 Fe 4c 5.80 .
5 Fe 8d 11 Fe 4c 1.78 .
5 Fe 8d 12 Fe 4c 2.96 .
5 Fe 8d 13 Si 4c 2.85 .
5 Fe 8d 14 Si 4c 2.14 .
5 Fe 8d 15 Si 4c 5.02 .
5 Fe 8d 16 Si 4c 4.21 .
5 Fe 8d 17 N 4c 5.52 .
5 Fe 8d 18 N 4c 3.67 .
5 Fe 8d 19 N 4c 2.57 .
5 Fe 8d 20 N 4c 2.66 .
5 Fe 8d 21 N 4c 1.83 .
5 Fe 8d 22 N 4c 3.16 .
5 Fe 8d 23 N 4c 4.03 .
5 Fe 8d 24 N 4c 4.90 .
5 Fe 8d 25 N 8d 1.96 .
5 Fe 8d 26 N 8d 3.29 .
5 Fe 8d 27 N 8d 4.60 .
5 Fe 8d 28 N 8d 5.13 .
5 Fe 8d 29 N 8d 3.71 .
5 Fe 8d 30 N 8d 5.81 .
5 Fe 8d 31 N 8d 3.42 .
5 Fe 8d 32 N 8d 1.74 .
6 Fe 8d 7 Fe 8d 5.26 .
6 Fe 8d 8 Fe 8d 4.49 .
6 Fe 8d 9 Fe 4c 5.80 .
6 Fe 8d 10 Fe 4c 3.42 .
6 Fe 8d 11 Fe 4c 2.96 .
6 Fe 8d 12 Fe 4c 1.78 .
6 Fe 8d 13 Si 4c 2.14 .
6 Fe 8d 14 Si 4c 2.85 .
6 Fe 8d 15 Si 4c 4.21 .
6 Fe 8d 16 Si 4c 5.02 .
6 Fe 8d 17 N 4c 3.67 .
6 Fe 8d 18 N 4c 5.52 .
6 Fe 8d 19 N 4c 2.66 .
6 Fe 8d 20 N 4c 2.57 .
6 Fe 8d 21 N 4c 3.16 .
6 Fe 8d 22 N 4c 1.83 .
6 Fe 8d 23 N 4c 4.90 .
6 Fe 8d 24 N 4c 4.03 .
6 Fe 8d 25 N 8d 3.29 .
6 Fe 8d 26 N 8d 1.96 .
6 Fe 8d 27 N 8d 5.13 .
6 Fe 8d 28 N 8d 4.60 .
6 Fe 8d 29 N 8d 5.81 .
6 Fe 8d 30 N 8d 3.71 .
6 Fe 8d 31 N 8d 1.74 .
6 Fe 8d 32 N 8d 3.42 .
7 Fe 8d 8 Fe 8d 4.38 .
7 Fe 8d 9 Fe 4c 1.78 .
7 Fe 8d 10 Fe 4c 2.96 .
7 Fe 8d 11 Fe 4c 3.42 .
7 Fe 8d 12 Fe 4c 5.80 .
7 Fe 8d 13 Si 4c 5.02 .
7 Fe 8d 14 Si 4c 4.21 .
7 Fe 8d 15 Si 4c 2.85 .
7 Fe 8d 16 Si 4c 2.14 .
7 Fe 8d 17 N 4c 2.57 .
7 Fe 8d 18 N 4c 2.66 .
7 Fe 8d 19 N 4c 5.52 .
7 Fe 8d 20 N 4c 3.67 .
7 Fe 8d 21 N 4c 4.03 .
7 Fe 8d 22 N 4c 4.90 .
7 Fe 8d 23 N 4c 1.83 .
7 Fe 8d 24 N 4c 3.16 .
7 Fe 8d 25 N 8d 4.60 .
7 Fe 8d 26 N 8d 5.13 .
7 Fe 8d 27 N 8d 1.96 .
7 Fe 8d 28 N 8d 3.29 .
7 Fe 8d 29 N 8d 3.42 .
7 Fe 8d 30 N 8d 1.74 .
7 Fe 8d 31 N 8d 3.71 .
7 Fe 8d 32 N 8d 5.81 .
8 Fe 8d 9 Fe 4c 2.96 .
8 Fe 8d 10 Fe 4c 1.78 .
8 Fe 8d 11 Fe 4c 5.80 .
8 Fe 8d 12 Fe 4c 3.42 .
8 Fe 8d 13 Si 4c 4.21 .
8 Fe 8d 14 Si 4c 5.02 .
8 Fe 8d 15 Si 4c 2.14 .
8 Fe 8d 16 Si 4c 2.85 .
8 Fe 8d 17 N 4c 2.66 .
8 Fe 8d 18 N 4c 2.57 .
8 Fe 8d 19 N 4c 3.67 .
8 Fe 8d 20 N 4c 5.52 .
8 Fe 8d 21 N 4c 4.90 .
8 Fe 8d 22 N 4c 4.03 .
8 Fe 8d 23 N 4c 3.16 .
8 Fe 8d 24 N 4c 1.83 .
8 Fe 8d 25 N 8d 5.13 .
8 Fe 8d 26 N 8d 4.60 .
8 Fe 8d 27 N 8d 3.29 .
8 Fe 8d 28 N 8d 1.96 .
8 Fe 8d 29 N 8d 1.74 .
8 Fe 8d 30 N 8d 3.42 .
8 Fe 8d 31 N 8d 5.81 .
8 Fe 8d 32 N 8d 3.71 .
9 Fe 4c 10 Fe 4c 3.47 .
9 Fe 4c 11 Fe 4c 4.25 .
9 Fe 4c 12 Fe 4c 6.27 .
9 Fe 4c 13 Si 4c 4.95 .
9 Fe 4c 14 Si 4c 3.80 .
9 Fe 4c 15 Si 4c 3.47 .
9 Fe 4c 16 Si 4c 3.90 .
9 Fe 4c 17 N 4c 2.28 .
9 Fe 4c 18 N 4c 1.92 .
9 Fe 4c 19 N 4c 5.92 .
9 Fe 4c 20 N 4c 4.94 .
9 Fe 4c 21 N 4c 3.65 .
9 Fe 4c 22 N 4c 5.27 .
9 Fe 4c 23 N 4c 3.07 .
9 Fe 4c 24 N 4c 3.86 .
9 Fe 4c 25 N 8d 4.20 .
9 Fe 4c 26 N 8d 4.87 .
9 Fe 4c 27 N 8d 1.77 .
9 Fe 4c 28 N 8d 2.97 .
9 Fe 4c 29 N 8d 1.77 .
9 Fe 4c 30 N 8d 2.97 .
9 Fe 4c 31 N 8d 4.20 .
9 Fe 4c 32 N 8d 4.87 .
10 Fe 4c 11 Fe 4c 6.27 .
10 Fe 4c 12 Fe 4c 4.25 .
10 Fe 4c 13 Si 4c 3.80 .
10 Fe 4c 14 Si 4c 4.95 .
10 Fe 4c 15 Si 4c 3.90 .
10 Fe 4c 16 Si 4c 3.47 .
10 Fe 4c 17 N 4c 1.92 .
10 Fe 4c 18 N 4c 2.28 .
10 Fe 4c 19 N 4c 4.94 .
10 Fe 4c 20 N 4c 5.92 .
10 Fe 4c 21 N 4c 5.27 .
10 Fe 4c 22 N 4c 3.65 .
10 Fe 4c 23 N 4c 3.86 .
10 Fe 4c 24 N 4c 3.07 .
10 Fe 4c 25 N 8d 4.87 .
10 Fe 4c 26 N 8d 4.20 .
10 Fe 4c 27 N 8d 2.97 .
10 Fe 4c 28 N 8d 1.77 .
10 Fe 4c 29 N 8d 2.97 .
10 Fe 4c 30 N 8d 1.77 .
10 Fe 4c 31 N 8d 4.87 .
10 Fe 4c 32 N 8d 4.20 .
11 Fe 4c 12 Fe 4c 3.47 .
11 Fe 4c 13 Si 4c 3.47 .
11 Fe 4c 14 Si 4c 3.90 .
11 Fe 4c 15 Si 4c 4.95 .
11 Fe 4c 16 Si 4c 3.80 .
11 Fe 4c 17 N 4c 5.92 .
11 Fe 4c 18 N 4c 4.94 .
11 Fe 4c 19 N 4c 2.28 .
11 Fe 4c 20 N 4c 1.92 .
11 Fe 4c 21 N 4c 3.07 .
11 Fe 4c 22 N 4c 3.86 .
11 Fe 4c 23 N 4c 3.65 .
11 Fe 4c 24 N 4c 5.27 .
11 Fe 4c 25 N 8d 1.77 .
11 Fe 4c 26 N 8d 2.97 .
11 Fe 4c 27 N 8d 4.20 .
11 Fe 4c 28 N 8d 4.87 .
11 Fe 4c 29 N 8d 4.20 .
11 Fe 4c 30 N 8d 4.87 .
11 Fe 4c 31 N 8d 1.77 .
11 Fe 4c 32 N 8d 2.97 .
12 Fe 4c 13 Si 4c 3.90 .
12 Fe 4c 14 Si 4c 3.47 .
12 Fe 4c 15 Si 4c 3.80 .
12 Fe 4c 16 Si 4c 4.95 .
12 Fe 4c 17 N 4c 4.94 .
12 Fe 4c 18 N 4c 5.92 .
12 Fe 4c 19 N 4c 1.92 .
12 Fe 4c 20 N 4c 2.28 .
12 Fe 4c 21 N 4c 3.86 .
12 Fe 4c 22 N 4c 3.07 .
12 Fe 4c 23 N 4c 5.27 .
12 Fe 4c 24 N 4c 3.65 .
12 Fe 4c 25 N 8d 2.97 .
12 Fe 4c 26 N 8d 1.77 .
12 Fe 4c 27 N 8d 4.87 .
12 Fe 4c 28 N 8d 4.20 .
12 Fe 4c 29 N 8d 4.87 .
12 Fe 4c 30 N 8d 4.20 .
12 Fe 4c 31 N 8d 2.97 .
12 Fe 4c 32 N 8d 1.77 .
13 Si 4c 14 Si 4c 3.15 .
13 Si 4c 15 Si 4c 4.72 .
13 Si 4c 16 Si 4c 6.18 .
13 Si 4c 17 N 4c 3.31 .
13 Si 4c 18 N 4c 5.58 .
13 Si 4c 19 N 4c 3.09 .
13 Si 4c 20 N 4c 3.88 .
13 Si 4c 21 N 4c 1.50 .
13 Si 4c 22 N 4c 1.89 .
13 Si 4c 23 N 4c 5.63 .
13 Si 4c 24 N 4c 5.54 .
13 Si 4c 25 N 8d 1.86 .
13 Si 4c 26 N 8d 2.73 .
13 Si 4c 27 N 8d 5.14 .
13 Si 4c 28 N 8d 4.50 .
13 Si 4c 29 N 8d 5.14 .
13 Si 4c 30 N 8d 4.50 .
13 Si 4c 31 N 8d 1.86 .
13 Si 4c 32 N 8d 2.73 .
14 Si 4c 15 Si 4c 6.18 .
14 Si 4c 16 Si 4c 4.72 .
14 Si 4c 17 N 4c 5.58 .
14 Si 4c 18 N 4c 3.31 .
14 Si 4c 19 N 4c 3.88 .
14 Si 4c 20 N 4c 3.09 .
14 Si 4c 21 N 4c 1.89 .
14 Si 4c 22 N 4c 1.50 .
14 Si 4c 23 N 4c 5.54 .
14 Si 4c 24 N 4c 5.63 .
14 Si 4c 25 N 8d 2.73 .
14 Si 4c 26 N 8d 1.86 .
14 Si 4c 27 N 8d 4.50 .
14 Si 4c 28 N 8d 5.14 .
14 Si 4c 29 N 8d 4.50 .
14 Si 4c 30 N 8d 5.14 .
14 Si 4c 31 N 8d 2.73 .
14 Si 4c 32 N 8d 1.86 .
15 Si 4c 16 Si 4c 3.15 .
15 Si 4c 17 N 4c 3.09 .
15 Si 4c 18 N 4c 3.88 .
15 Si 4c 19 N 4c 3.31 .
15 Si 4c 20 N 4c 5.58 .
15 Si 4c 21 N 4c 5.63 .
15 Si 4c 22 N 4c 5.54 .
15 Si 4c 23 N 4c 1.50 .
15 Si 4c 24 N 4c 1.89 .
15 Si 4c 25 N 8d 5.14 .
15 Si 4c 26 N 8d 4.50 .
15 Si 4c 27 N 8d 1.86 .
15 Si 4c 28 N 8d 2.73 .
15 Si 4c 29 N 8d 1.86 .
15 Si 4c 30 N 8d 2.73 .
15 Si 4c 31 N 8d 5.14 .
15 Si 4c 32 N 8d 4.50 .
16 Si 4c 17 N 4c 3.88 .
16 Si 4c 18 N 4c 3.09 .
16 Si 4c 19 N 4c 5.58 .
16 Si 4c 20 N 4c 3.31 .
16 Si 4c 21 N 4c 5.54 .
16 Si 4c 22 N 4c 5.63 .
16 Si 4c 23 N 4c 1.89 .
16 Si 4c 24 N 4c 1.50 .
16 Si 4c 25 N 8d 4.50 .
16 Si 4c 26 N 8d 5.14 .
16 Si 4c 27 N 8d 2.73 .
16 Si 4c 28 N 8d 1.86 .
16 Si 4c 29 N 8d 2.73 .
16 Si 4c 30 N 8d 1.86 .
16 Si 4c 31 N 8d 4.50 .
16 Si 4c 32 N 8d 5.14 .
17 N 4c 18 N 4c 3.45 .
17 N 4c 19 N 4c 4.32 .
17 N 4c 20 N 4c 6.20 .
17 N 4c 21 N 4c 4.62 .
17 N 4c 22 N 4c 4.12 .
17 N 4c 23 N 4c 3.29 .
17 N 4c 24 N 4c 3.98 .
17 N 4c 25 N 8d 4.68 .
17 N 4c 26 N 8d 4.61 .
17 N 4c 27 N 8d 2.48 .
17 N 4c 28 N 8d 2.14 .
17 N 4c 29 N 8d 2.48 .
17 N 4c 30 N 8d 2.14 .
17 N 4c 31 N 8d 4.68 .
17 N 4c 32 N 8d 4.61 .
18 N 4c 19 N 4c 6.20 .
18 N 4c 20 N 4c 4.32 .
18 N 4c 21 N 4c 4.12 .
18 N 4c 22 N 4c 4.62 .
18 N 4c 23 N 4c 3.98 .
18 N 4c 24 N 4c 3.29 .
18 N 4c 25 N 8d 4.61 .
18 N 4c 26 N 8d 4.68 .
18 N 4c 27 N 8d 2.14 .
18 N 4c 28 N 8d 2.48 .
18 N 4c 29 N 8d 2.14 .
18 N 4c 30 N 8d 2.48 .
18 N 4c 31 N 8d 4.61 .
18 N 4c 32 N 8d 4.68 .
19 N 4c 20 N 4c 3.45 .
19 N 4c 21 N 4c 3.29 .
19 N 4c 22 N 4c 3.98 .
19 N 4c 23 N 4c 4.62 .
19 N 4c 24 N 4c 4.12 .
19 N 4c 25 N 8d 2.48 .
19 N 4c 26 N 8d 2.14 .
19 N 4c 27 N 8d 4.68 .
19 N 4c 28 N 8d 4.61 .
19 N 4c 29 N 8d 4.68 .
19 N 4c 30 N 8d 4.61 .
19 N 4c 31 N 8d 2.48 .
19 N 4c 32 N 8d 2.14 .
20 N 4c 21 N 4c 3.98 .
20 N 4c 22 N 4c 3.29 .
20 N 4c 23 N 4c 4.12 .
20 N 4c 24 N 4c 4.62 .
20 N 4c 25 N 8d 2.14 .
20 N 4c 26 N 8d 2.48 .
20 N 4c 27 N 8d 4.61 .
20 N 4c 28 N 8d 4.68 .
20 N 4c 29 N 8d 4.61 .
20 N 4c 30 N 8d 4.68 .
20 N 4c 31 N 8d 2.14 .
20 N 4c 32 N 8d 2.48 .
21 N 4c 22 N 4c 2.86 .
21 N 4c 23 N 4c 5.23 .
21 N 4c 24 N 4c 6.25 .
21 N 4c 25 N 8d 1.92 .
21 N 4c 26 N 8d 2.16 .
21 N 4c 27 N 8d 4.67 .
21 N 4c 28 N 8d 5.70 .
21 N 4c 29 N 8d 4.67 .
21 N 4c 30 N 8d 5.70 .
21 N 4c 31 N 8d 1.92 .
21 N 4c 32 N 8d 2.16 .
22 N 4c 23 N 4c 6.25 .
22 N 4c 24 N 4c 5.23 .
22 N 4c 25 N 8d 2.16 .
22 N 4c 26 N 8d 1.92 .
22 N 4c 27 N 8d 5.70 .
22 N 4c 28 N 8d 4.67 .
22 N 4c 29 N 8d 5.70 .
22 N 4c 30 N 8d 4.67 .
22 N 4c 31 N 8d 2.16 .
22 N 4c 32 N 8d 1.92 .
23 N 4c 24 N 4c 2.86 .
23 N 4c 25 N 8d 4.67 .
23 N 4c 26 N 8d 5.70 .
23 N 4c 27 N 8d 1.92 .
23 N 4c 28 N 8d 2.16 .
23 N 4c 29 N 8d 1.92 .
23 N 4c 30 N 8d 2.16 .
23 N 4c 31 N 8d 4.67 .
23 N 4c 32 N 8d 5.70 .
24 N 4c 25 N 8d 5.70 .
24 N 4c 26 N 8d 4.67 .
24 N 4c 27 N 8d 2.16 .
24 N 4c 28 N 8d 1.92 .
24 N 4c 29 N 8d 2.16 .
24 N 4c 30 N 8d 1.92 .
24 N 4c 31 N 8d 5.70 .
24 N 4c 32 N 8d 4.67 .
25 N 8d 26 N 8d 3.99 .
25 N 8d 27 N 8d 5.66 .
25 N 8d 28 N 8d 5.24 .
25 N 8d 29 N 8d 4.85 .
25 N 8d 30 N 8d 5.99 .
25 N 8d 31 N 8d 2.84 .
25 N 8d 32 N 8d 2.80 .
26 N 8d 27 N 8d 5.24 .
26 N 8d 28 N 8d 5.66 .
26 N 8d 29 N 8d 5.99 .
26 N 8d 30 N 8d 4.85 .
26 N 8d 31 N 8d 2.80 .
26 N 8d 32 N 8d 2.84 .
27 N 8d 28 N 8d 3.99 .
27 N 8d 29 N 8d 2.84 .
27 N 8d 30 N 8d 2.80 .
27 N 8d 31 N 8d 4.85 .
27 N 8d 32 N 8d 5.99 .
28 N 8d 29 N 8d 2.80 .
28 N 8d 30 N 8d 2.84 .
28 N 8d 31 N 8d 5.99 .
28 N 8d 32 N 8d 4.85 .
29 N 8d 30 N 8d 3.99 .
29 N 8d 31 N 8d 5.66 .
29 N 8d 32 N 8d 5.24 .
30 N 8d 31 N 8d 5.24 .
30 N 8d 32 N 8d 5.66 .
31 N 8d 32 N 8d 3.99 .
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-1246800
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