Material:

Zn2FeS3

ID:

MMD-2168

Explore database:

Compounds with the same formula: Zn2FeS3 (3 entries found)
Compounds with the same elements: Zn-Fe-S (10 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

Zn2FeS3

The number of formula units per unit cell

1

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

3.8293

b (Å)

3.8293

c (Å)

9.4531

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

120.048

Density (g/cm3)

3.913

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-582.8 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: Zn2FeS3

3 entries found

Compounds with the same elements: Zn-Fe-S

10 entries found

Binary compounds in Zn-Fe system

6 entries found

Binary compounds in Zn-S system

No entries found

Binary compounds in Fe-S system

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.95 μB/cell

Averaged magnetic moment

0.66 μB/atom

Magnetic polarization, Js = μ0Ms

0.38 T (= 302.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.80 MJ/m3 (= 0.60 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

2.62

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zn 1b 0.333333 0.666667 0.667332 0.01 . .
2 Zn 1c 0.666667 0.333333 0.333841 0.01 . .
3 Fe 1a 0.000000 0.000000 0.000869 3.22 . .
4 S 1a 0.000000 0.000000 0.247196 0.06 . .
5 S 1b 0.333333 0.666667 0.917676 0.16 . .
6 S 1c 0.666667 0.333333 0.583087 0.02 . .
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 Zn 1b 2 Zn 1c 3.85 .
1 Zn 1b 3 Fe 1a 3.85 .
1 Zn 1b 4 S 1a 4.55 .
1 Zn 1b 5 S 1b 2.37 .
1 Zn 1b 6 S 1c 2.35 .
2 Zn 1c 3 Fe 1a 3.85 .
2 Zn 1c 4 S 1a 2.36 .
2 Zn 1c 5 S 1b 4.51 .
2 Zn 1c 6 S 1c 2.36 .
3 Fe 1a 4 S 1a 2.33 .
3 Fe 1a 5 S 1b 2.35 .
3 Fe 1a 6 S 1c 4.53 .
4 S 1a 5 S 1b 3.82 .
4 S 1a 6 S 1c 3.87 .
5 S 1b 6 S 1c 3.86 .
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) = (18, 18, 6) 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-1215436
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