Material:

MnZn3S4

ID:

MMD-2881

Explore database:

Compounds with the same formula: MnZn3S4 (1 entry found)
Compounds with the same elements: Mn-Zn-S (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

trigonal

Space group number

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

MnZn3S4

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

3.8806

b (Å)

3.8806

c (Å)

12.7325

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

166.055

Density (g/cm3)

3.794

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-736.8 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: MnZn3S4

1 entry found

Compounds with the same elements: Mn-Zn-S

9 entries found

Binary compounds in Mn-Zn system

10 entries found

Binary compounds in Mn-S system

12 entries found

Binary compounds in Zn-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.00 μB/cell

Averaged magnetic moment

0.62 μB/atom

Magnetic polarization, Js = μ0Ms

0.35 T (= 278.5 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 1a 0.000000 0.000000 0.248005 4.12 . .
2 Zn 1a 0.000000 0.000000 0.749478 0.00 . .
3 Zn 1b 0.333333 0.666667 0.997044 0.01 . .
4 Zn 1b 0.333333 0.666667 0.502485 0.01 . .
5 S 1a 0.000000 0.000000 0.058807 0.03 . .
6 S 1a 0.000000 0.000000 0.563554 0.01 . .
7 S 1b 0.333333 0.666667 0.317396 0.10 . .
8 S 1b 0.333333 0.666667 0.811233 0.01 . .
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 1a 2 Zn 1a 6.35 .
1 Mn 1a 3 Zn 1b 3.90 .
1 Mn 1a 4 Zn 1b 3.94 .
1 Mn 1a 5 S 1a 2.41 .
1 Mn 1a 6 S 1a 4.02 .
1 Mn 1a 7 S 1b 2.41 .
1 Mn 1a 8 S 1b 6.00 .
2 Zn 1a 3 Zn 1b 3.87 .
2 Zn 1a 4 Zn 1b 3.86 .
2 Zn 1a 5 S 1a 3.94 .
2 Zn 1a 6 S 1a 2.37 .
2 Zn 1a 7 S 1b 5.94 .
2 Zn 1a 8 S 1b 2.37 .
3 Zn 1b 4 Zn 1b 6.30 .
3 Zn 1b 5 S 1a 2.37 .
3 Zn 1b 6 S 1a 5.96 .
3 Zn 1b 7 S 1b 4.08 .
3 Zn 1b 8 S 1b 2.37 .
4 Zn 1b 5 S 1a 6.08 .
4 Zn 1b 6 S 1a 2.37 .
4 Zn 1b 7 S 1b 2.36 .
4 Zn 1b 8 S 1b 3.93 .
5 S 1a 6 S 1a 6.31 .
5 S 1a 7 S 1b 3.98 .
5 S 1a 8 S 1b 3.87 .
6 S 1a 7 S 1b 3.85 .
6 S 1a 8 S 1b 3.87 .
7 S 1b 8 S 1b 6.29 .
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-1221534
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