Material:

Mn4S3N2

ID:

MMD-2975

Explore database:

Compounds with the same formula: Mn4S3N2 (1 entry found)
Compounds with the same elements: Mn-S-N (1 entry 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

Mn4S3N2

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

11.4028

b (Å)

3.2573

c (Å)

8.4984

α (deg.)

90.000

β (deg.)

128.086

γ (deg.)

90.000

Volume (Å3)

248.446

Density (g/cm3)

4.598

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-287.9 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: Mn4S3N2

1 entry found

Compounds with the same elements: Mn-S-N

1 entry found

Binary compounds in Mn-S system

12 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in S-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.00 μB/cell

Averaged magnetic moment

1.17 μB/atom

Magnetic polarization, Js = μ0Ms

0.99 T (= 787.8 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 4i 0.707395 0.500000 0.362614 1.68 . .
2 Mn 4i 0.292605 0.500000 0.637386 1.68 . .
3 Mn 4i 0.081663 0.500000 0.868390 2.72 . .
4 Mn 4i 0.918337 0.500000 0.131610 2.72 . .
5 Mn 4i 0.207395 0.000000 0.362614 1.69 . .
6 Mn 4i 0.792605 0.000000 0.637386 1.69 . .
7 Mn 4i 0.581663 0.000000 0.868390 2.72 . .
8 Mn 4i 0.418337 0.000000 0.131610 2.72 . .
9 S 2a 0.000000 0.000000 0.000000 0.02 . .
10 S 2a 0.811628 0.000000 0.214243 -0.00 . .
11 S 4i 0.188372 0.000000 0.785757 -0.00 . .
12 S 4i 0.500000 0.500000 0.000000 0.02 . .
13 S 4i 0.311628 0.500000 0.214243 -0.00 . .
14 S 4i 0.688372 0.500000 0.785757 -0.00 . .
15 N 4i 0.879251 0.500000 0.626571 -0.15 . .
16 N 4i 0.120749 0.500000 0.373429 -0.15 . .
17 N 4i 0.379251 0.000000 0.626571 -0.15 . .
18 N 4i 0.620749 0.000000 0.373429 -0.15 . .
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 4i 2 Mn 4i 4.94 .
1 Mn 4i 3 Mn 4i 3.75 .
1 Mn 4i 4 Mn 4i 3.93 .
1 Mn 4i 5 Mn 4i 5.93 .
1 Mn 4i 6 Mn 4i 2.50 .
1 Mn 4i 7 Mn 4i 3.86 .
1 Mn 4i 8 Mn 4i 3.06 .
1 Mn 4i 9 S 2a 4.56 .
1 Mn 4i 10 S 2a 2.74 .
1 Mn 4i 11 S 4i 4.62 .
1 Mn 4i 12 S 4i 2.47 .
1 Mn 4i 13 S 4i 3.86 .
1 Mn 4i 14 S 4i 3.73 .
1 Mn 4i 15 N 4i 1.86 .
1 Mn 4i 16 N 4i 4.66 .
1 Mn 4i 17 N 4i 5.19 .
1 Mn 4i 18 N 4i 1.94 .
2 Mn 4i 3 Mn 4i 3.93 .
2 Mn 4i 4 Mn 4i 3.75 .
2 Mn 4i 5 Mn 4i 2.50 .
2 Mn 4i 6 Mn 4i 5.93 .
2 Mn 4i 7 Mn 4i 3.06 .
2 Mn 4i 8 Mn 4i 3.86 .
2 Mn 4i 9 S 2a 4.56 .
2 Mn 4i 10 S 2a 4.62 .
2 Mn 4i 11 S 4i 2.74 .
2 Mn 4i 12 S 4i 2.47 .
2 Mn 4i 13 S 4i 3.73 .
2 Mn 4i 14 S 4i 3.86 .
2 Mn 4i 15 N 4i 4.66 .
2 Mn 4i 16 N 4i 1.86 .
2 Mn 4i 17 N 4i 1.94 .
2 Mn 4i 18 N 4i 5.19 .
3 Mn 4i 4 Mn 4i 3.69 .
3 Mn 4i 5 Mn 4i 3.86 .
3 Mn 4i 6 Mn 4i 3.06 .
3 Mn 4i 7 Mn 4i 5.93 .
3 Mn 4i 8 Mn 4i 3.44 .
3 Mn 4i 9 S 2a 2.46 .
3 Mn 4i 10 S 2a 4.68 .
3 Mn 4i 11 S 4i 2.38 .
3 Mn 4i 12 S 4i 4.17 .
3 Mn 4i 13 S 4i 2.45 .
3 Mn 4i 14 S 4i 4.09 .
3 Mn 4i 15 N 4i 1.92 .
3 Mn 4i 16 N 4i 4.03 .
3 Mn 4i 17 N 4i 5.20 .
3 Mn 4i 18 N 4i 4.55 .
4 Mn 4i 5 Mn 4i 3.06 .
4 Mn 4i 6 Mn 4i 3.86 .
4 Mn 4i 7 Mn 4i 3.44 .
4 Mn 4i 8 Mn 4i 5.93 .
4 Mn 4i 9 S 2a 2.46 .
4 Mn 4i 10 S 2a 2.38 .
4 Mn 4i 11 S 4i 4.68 .
4 Mn 4i 12 S 4i 4.17 .
4 Mn 4i 13 S 4i 4.09 .
4 Mn 4i 14 S 4i 2.45 .
4 Mn 4i 15 N 4i 4.03 .
4 Mn 4i 16 N 4i 1.92 .
4 Mn 4i 17 N 4i 4.55 .
4 Mn 4i 18 N 4i 5.20 .
5 Mn 4i 6 Mn 4i 4.94 .
5 Mn 4i 7 Mn 4i 3.75 .
5 Mn 4i 8 Mn 4i 3.93 .
5 Mn 4i 9 S 2a 2.47 .
5 Mn 4i 10 S 2a 3.86 .
5 Mn 4i 11 S 4i 3.73 .
5 Mn 4i 12 S 4i 4.56 .
5 Mn 4i 13 S 4i 2.74 .
5 Mn 4i 14 S 4i 4.62 .
5 Mn 4i 15 N 4i 5.19 .
5 Mn 4i 16 N 4i 1.94 .
5 Mn 4i 17 N 4i 1.86 .
5 Mn 4i 18 N 4i 4.66 .
6 Mn 4i 7 Mn 4i 3.93 .
6 Mn 4i 8 Mn 4i 3.75 .
6 Mn 4i 9 S 2a 2.47 .
6 Mn 4i 10 S 2a 3.73 .
6 Mn 4i 11 S 4i 3.86 .
6 Mn 4i 12 S 4i 4.56 .
6 Mn 4i 13 S 4i 4.62 .
6 Mn 4i 14 S 4i 2.74 .
6 Mn 4i 15 N 4i 1.94 .
6 Mn 4i 16 N 4i 5.19 .
6 Mn 4i 17 N 4i 4.66 .
6 Mn 4i 18 N 4i 1.86 .
7 Mn 4i 8 Mn 4i 3.69 .
7 Mn 4i 9 S 2a 4.17 .
7 Mn 4i 10 S 2a 2.45 .
7 Mn 4i 11 S 4i 4.09 .
7 Mn 4i 12 S 4i 2.46 .
7 Mn 4i 13 S 4i 4.68 .
7 Mn 4i 14 S 4i 2.38 .
7 Mn 4i 15 N 4i 5.20 .
7 Mn 4i 16 N 4i 4.55 .
7 Mn 4i 17 N 4i 1.92 .
7 Mn 4i 18 N 4i 4.03 .
8 Mn 4i 9 S 2a 4.17 .
8 Mn 4i 10 S 2a 4.09 .
8 Mn 4i 11 S 4i 2.45 .
8 Mn 4i 12 S 4i 2.46 .
8 Mn 4i 13 S 4i 2.38 .
8 Mn 4i 14 S 4i 4.68 .
8 Mn 4i 15 N 4i 4.55 .
8 Mn 4i 16 N 4i 5.20 .
8 Mn 4i 17 N 4i 4.03 .
8 Mn 4i 18 N 4i 1.92 .
9 S 2a 10 S 2a 3.57 .
9 S 2a 11 S 4i 3.57 .
9 S 2a 12 S 4i 5.93 .
9 S 2a 13 S 4i 3.26 .
9 S 2a 14 S 4i 3.26 .
9 S 2a 15 N 4i 3.04 .
9 S 2a 16 N 4i 3.04 .
9 S 2a 17 N 4i 4.32 .
9 S 2a 18 N 4i 4.32 .
10 S 2a 11 S 4i 4.04 .
10 S 2a 12 S 4i 3.26 .
10 S 2a 13 S 4i 5.93 .
10 S 2a 14 S 4i 3.40 .
10 S 2a 15 N 4i 3.49 .
10 S 2a 16 N 4i 3.32 .
10 S 2a 17 N 4i 4.34 .
10 S 2a 18 N 4i 3.19 .
11 S 4i 12 S 4i 3.26 .
11 S 4i 13 S 4i 3.40 .
11 S 4i 14 S 4i 5.93 .
11 S 4i 15 N 4i 3.32 .
11 S 4i 16 N 4i 3.49 .
11 S 4i 17 N 4i 3.19 .
11 S 4i 18 N 4i 4.34 .
12 S 4i 13 S 4i 3.57 .
12 S 4i 14 S 4i 3.57 .
12 S 4i 15 N 4i 4.32 .
12 S 4i 16 N 4i 4.32 .
12 S 4i 17 N 4i 3.04 .
12 S 4i 18 N 4i 3.04 .
13 S 4i 14 S 4i 4.04 .
13 S 4i 15 N 4i 4.34 .
13 S 4i 16 N 4i 3.19 .
13 S 4i 17 N 4i 3.49 .
13 S 4i 18 N 4i 3.32 .
14 S 4i 15 N 4i 3.19 .
14 S 4i 16 N 4i 4.34 .
14 S 4i 17 N 4i 3.32 .
14 S 4i 18 N 4i 3.49 .
15 N 4i 16 N 4i 4.42 .
15 N 4i 17 N 4i 5.93 .
15 N 4i 18 N 4i 2.85 .
16 N 4i 17 N 4i 2.85 .
16 N 4i 18 N 4i 5.93 .
17 N 4i 18 N 4i 4.42 .
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-1246527
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