Material:

MnFeSeS

ID:

MMD-3529

Explore database:

Compounds with the same formula: MnFeSeS (1 entry found)
Compounds with the same elements: Mn-Fe-Se-S (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

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

MnFeSeS

The number of formula units per unit cell

3

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.4490

b (Å)

3.4490

c (Å)

16.3562

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

168.497

Density (g/cm3)

6.558

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-51.5 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: MnFeSeS

1 entry found

Compounds with the same elements: Mn-Fe-Se-S

1 entry found

Ternary compounds in Mn-Fe-Se system

1 entry found

Ternary compounds in Mn-Fe-S system

2 entries found

Ternary compounds in Mn-Se-S system

1 entry found

Ternary compounds in Fe-Se-S system

2 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.45 μB/cell

Averaged magnetic moment

0.62 μB/atom

Magnetic polarization, Js = μ0Ms

0.52 T (= 413.8 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 3a 0.000000 0.000000 0.470521 1.59 . .
2 Mn 3a 0.666667 0.333333 0.803854 1.59 . .
3 Mn 3a 0.333333 0.666667 0.137188 1.59 . .
4 Fe 3a 0.666667 0.333333 0.362295 0.79 . .
5 Fe 3a 0.333333 0.666667 0.695629 0.79 . .
6 Fe 3a 0.000000 0.000000 0.028962 0.79 . .
7 Se 3a 0.666667 0.333333 0.582777 -0.07 . .
8 Se 3a 0.333333 0.666667 0.916110 -0.07 . .
9 Se 3a 0.000000 0.000000 0.249443 -0.07 . .
10 S 3a 0.333333 0.666667 0.417740 -0.05 . .
11 S 3a 0.000000 0.000000 0.751073 -0.05 . .
12 S 3a 0.666667 0.333333 0.084407 -0.05 . .
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 3a 2 Mn 3a 5.80 .
1 Mn 3a 3 Mn 3a 5.80 .
1 Mn 3a 4 Fe 3a 2.66 .
1 Mn 3a 5 Fe 3a 4.19 .
1 Mn 3a 6 Fe 3a 7.22 .
1 Mn 3a 7 Se 3a 2.71 .
1 Mn 3a 8 Se 3a 7.56 .
1 Mn 3a 9 Se 3a 3.62 .
1 Mn 3a 10 S 3a 2.17 .
1 Mn 3a 11 S 3a 4.59 .
1 Mn 3a 12 S 3a 6.62 .
2 Mn 3a 3 Mn 3a 5.80 .
2 Mn 3a 4 Fe 3a 7.22 .
2 Mn 3a 5 Fe 3a 2.66 .
2 Mn 3a 6 Fe 3a 4.19 .
2 Mn 3a 7 Se 3a 3.62 .
2 Mn 3a 8 Se 3a 2.71 .
2 Mn 3a 9 Se 3a 7.56 .
2 Mn 3a 10 S 3a 6.62 .
2 Mn 3a 11 S 3a 2.17 .
2 Mn 3a 12 S 3a 4.59 .
3 Mn 3a 4 Fe 3a 4.19 .
3 Mn 3a 5 Fe 3a 7.22 .
3 Mn 3a 6 Fe 3a 2.66 .
3 Mn 3a 7 Se 3a 7.56 .
3 Mn 3a 8 Se 3a 3.62 .
3 Mn 3a 9 Se 3a 2.71 .
3 Mn 3a 10 S 3a 4.59 .
3 Mn 3a 11 S 3a 6.62 .
3 Mn 3a 12 S 3a 2.17 .
4 Fe 3a 5 Fe 3a 5.80 .
4 Fe 3a 6 Fe 3a 5.80 .
4 Fe 3a 7 Se 3a 3.61 .
4 Fe 3a 8 Se 3a 7.56 .
4 Fe 3a 9 Se 3a 2.72 .
4 Fe 3a 10 S 3a 2.19 .
4 Fe 3a 11 S 3a 6.66 .
4 Fe 3a 12 S 3a 4.55 .
5 Fe 3a 6 Fe 3a 5.80 .
5 Fe 3a 7 Se 3a 2.72 .
5 Fe 3a 8 Se 3a 3.61 .
5 Fe 3a 9 Se 3a 7.56 .
5 Fe 3a 10 S 3a 4.55 .
5 Fe 3a 11 S 3a 2.19 .
5 Fe 3a 12 S 3a 6.66 .
6 Fe 3a 7 Se 3a 7.56 .
6 Fe 3a 8 Se 3a 2.72 .
6 Fe 3a 9 Se 3a 3.61 .
6 Fe 3a 10 S 3a 6.66 .
6 Fe 3a 11 S 3a 4.55 .
6 Fe 3a 12 S 3a 2.19 .
7 Se 3a 8 Se 3a 5.80 .
7 Se 3a 9 Se 3a 5.80 .
7 Se 3a 10 S 3a 3.35 .
7 Se 3a 11 S 3a 3.40 .
7 Se 3a 12 S 3a 8.15 .
8 Se 3a 9 Se 3a 5.80 .
8 Se 3a 10 S 3a 8.15 .
8 Se 3a 11 S 3a 3.35 .
8 Se 3a 12 S 3a 3.40 .
9 Se 3a 10 S 3a 3.40 .
9 Se 3a 11 S 3a 8.15 .
9 Se 3a 12 S 3a 3.35 .
10 S 3a 11 S 3a 5.80 .
10 S 3a 12 S 3a 5.80 .
11 S 3a 12 S 3a 5.80 .
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-1221700
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