Material:

MnSiN2

ID:

MMD-3037

Explore database:

Compounds with the same formula: MnSiN2 (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

orthorhombic

Space group number

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

Structure data:

Normalized formula

MnSiN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.3217

b (Å)

6.5315

c (Å)

5.1227

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

178.058

Density (g/cm3)

4.142

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-606.2 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: MnSiN2

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

20.00 μB/cell

Averaged magnetic moment

1.25 μB/atom

Magnetic polarization, Js = μ0Ms

1.31 T (= 1042.5 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 4a 0.001521 0.580350 0.876102 3.93 . .
2 Mn 4a 0.501521 0.419650 0.123898 3.93 . .
3 Mn 4a 0.501521 0.919650 0.376102 3.93 . .
4 Mn 4a 0.001521 0.080350 0.623898 3.93 . .
5 Si 4a 0.006605 0.068114 0.125263 0.02 . .
6 Si 4a 0.506605 0.431886 0.625263 0.02 . .
7 Si 4a 0.506605 0.931886 0.874737 0.02 . .
8 Si 4a 0.006605 0.568114 0.374737 0.02 . .
9 N 4a 0.347329 0.548092 0.407602 0.08 . .
10 N 4a 0.847329 0.451908 0.592398 0.08 . .
11 N 4a 0.847329 0.951908 0.907602 0.08 . .
12 N 4a 0.347329 0.048092 0.092398 0.08 . .
13 N 4a 0.418545 0.613552 0.841123 0.08 . .
14 N 4a 0.418545 0.113552 0.658877 0.08 . .
15 N 4a 0.918545 0.886448 0.341123 0.08 . .
16 N 4a 0.918545 0.386448 0.158877 0.08 . .
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 4a 2 Mn 4a 3.13 .
1 Mn 4a 3 Mn 4a 4.31 .
1 Mn 4a 4 Mn 4a 3.51 .
1 Mn 4a 5 Si 4a 3.43 .
1 Mn 4a 6 Si 4a 3.09 .
1 Mn 4a 7 Si 4a 3.49 .
1 Mn 4a 8 Si 4a 2.56 .
1 Mn 4a 9 N 4a 3.03 .
1 Mn 4a 10 N 4a 1.87 .
1 Mn 4a 11 N 4a 2.57 .
1 Mn 4a 12 N 4a 3.73 .
1 Mn 4a 13 N 4a 2.24 .
1 Mn 4a 14 N 4a 3.93 .
1 Mn 4a 15 N 4a 3.14 .
1 Mn 4a 16 N 4a 1.97 .
2 Mn 4a 3 Mn 4a 3.51 .
2 Mn 4a 4 Mn 4a 4.31 .
2 Mn 4a 5 Si 4a 3.49 .
2 Mn 4a 6 Si 4a 2.56 .
2 Mn 4a 7 Si 4a 3.43 .
2 Mn 4a 8 Si 4a 3.09 .
2 Mn 4a 9 N 4a 1.87 .
2 Mn 4a 10 N 4a 3.03 .
2 Mn 4a 11 N 4a 3.73 .
2 Mn 4a 12 N 4a 2.57 .
2 Mn 4a 13 N 4a 1.97 .
2 Mn 4a 14 N 4a 3.14 .
2 Mn 4a 15 N 4a 3.93 .
2 Mn 4a 16 N 4a 2.24 .
3 Mn 4a 4 Mn 4a 3.13 .
3 Mn 4a 5 Si 4a 3.09 .
3 Mn 4a 6 Si 4a 3.43 .
3 Mn 4a 7 Si 4a 2.56 .
3 Mn 4a 8 Si 4a 3.49 .
3 Mn 4a 9 N 4a 2.57 .
3 Mn 4a 10 N 4a 3.73 .
3 Mn 4a 11 N 4a 3.03 .
3 Mn 4a 12 N 4a 1.87 .
3 Mn 4a 13 N 4a 3.14 .
3 Mn 4a 14 N 4a 1.97 .
3 Mn 4a 15 N 4a 2.24 .
3 Mn 4a 16 N 4a 3.93 .
4 Mn 4a 5 Si 4a 2.56 .
4 Mn 4a 6 Si 4a 3.49 .
4 Mn 4a 7 Si 4a 3.09 .
4 Mn 4a 8 Si 4a 3.43 .
4 Mn 4a 9 N 4a 3.73 .
4 Mn 4a 10 N 4a 2.57 .
4 Mn 4a 11 N 4a 1.87 .
4 Mn 4a 12 N 4a 3.03 .
4 Mn 4a 13 N 4a 3.93 .
4 Mn 4a 14 N 4a 2.24 .
4 Mn 4a 15 N 4a 1.97 .
4 Mn 4a 16 N 4a 3.14 .
5 Si 4a 6 Si 4a 4.39 .
5 Si 4a 7 Si 4a 3.09 .
5 Si 4a 8 Si 4a 3.51 .
5 Si 4a 9 N 4a 3.90 .
5 Si 4a 10 N 4a 3.57 .
5 Si 4a 11 N 4a 1.59 .
5 Si 4a 12 N 4a 1.83 .
5 Si 4a 13 N 4a 3.97 .
5 Si 4a 14 N 4a 3.26 .
5 Si 4a 15 N 4a 1.69 .
5 Si 4a 16 N 4a 2.14 .
6 Si 4a 7 Si 4a 3.51 .
6 Si 4a 8 Si 4a 3.09 .
6 Si 4a 9 N 4a 1.59 .
6 Si 4a 10 N 4a 1.83 .
6 Si 4a 11 N 4a 3.90 .
6 Si 4a 12 N 4a 3.57 .
6 Si 4a 13 N 4a 1.69 .
6 Si 4a 14 N 4a 2.14 .
6 Si 4a 15 N 4a 3.97 .
6 Si 4a 16 N 4a 3.26 .
7 Si 4a 8 Si 4a 4.39 .
7 Si 4a 9 N 4a 3.57 .
7 Si 4a 10 N 4a 3.90 .
7 Si 4a 11 N 4a 1.83 .
7 Si 4a 12 N 4a 1.59 .
7 Si 4a 13 N 4a 2.14 .
7 Si 4a 14 N 4a 1.69 .
7 Si 4a 15 N 4a 3.26 .
7 Si 4a 16 N 4a 3.97 .
8 Si 4a 9 N 4a 1.83 .
8 Si 4a 10 N 4a 1.59 .
8 Si 4a 11 N 4a 3.57 .
8 Si 4a 12 N 4a 3.90 .
8 Si 4a 13 N 4a 3.26 .
8 Si 4a 14 N 4a 3.97 .
8 Si 4a 15 N 4a 2.14 .
8 Si 4a 16 N 4a 1.69 .
9 N 4a 10 N 4a 2.89 .
9 N 4a 11 N 4a 4.54 .
9 N 4a 12 N 4a 3.64 .
9 N 4a 13 N 4a 2.29 .
9 N 4a 14 N 4a 3.14 .
9 N 4a 15 N 4a 3.19 .
9 N 4a 16 N 4a 2.82 .
10 N 4a 11 N 4a 3.64 .
10 N 4a 12 N 4a 4.54 .
10 N 4a 13 N 4a 2.82 .
10 N 4a 14 N 4a 3.19 .
10 N 4a 15 N 4a 3.14 .
10 N 4a 16 N 4a 2.29 .
11 N 4a 12 N 4a 2.89 .
11 N 4a 13 N 4a 3.19 .
11 N 4a 14 N 4a 2.82 .
11 N 4a 15 N 4a 2.29 .
11 N 4a 16 N 4a 3.14 .
12 N 4a 13 N 4a 3.14 .
12 N 4a 14 N 4a 2.29 .
12 N 4a 15 N 4a 2.82 .
12 N 4a 16 N 4a 3.19 .
13 N 4a 14 N 4a 3.40 .
13 N 4a 15 N 4a 4.10 .
13 N 4a 16 N 4a 3.45 .
14 N 4a 15 N 4a 3.45 .
14 N 4a 16 N 4a 4.10 .
15 N 4a 16 N 4a 3.40 .
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-3606
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