Material:

Zn2FeS3

ID:

MMD-2173

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

orthorhombic

Space group number

44

Hermann-Mauguin

Imm2

Hall

I 2 -2

Point group

mm2

Structure data:

Normalized formula

Zn2FeS3

The number of formula units per unit cell

2

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)

3.8381

b (Å)

11.5189

c (Å)

5.4303

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

240.077

Density (g/cm3)

3.913

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-586.9 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: 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

8.00 μB/cell

Averaged magnetic moment

0.67 μB/atom

Magnetic polarization, Js = μ0Ms

0.39 T (= 310.4 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 Zn 4d 0.000000 0.166529 0.999672 0.02 . .
2 Zn 4d 0.000000 0.833471 0.999672 0.02 . .
3 Zn 4d 0.500000 0.666529 0.499672 0.02 . .
4 Zn 4d 0.500000 0.333471 0.499672 0.02 . .
5 Fe 2b 0.000000 0.500000 0.998578 3.18 . .
6 Fe 2b 0.500000 0.000000 0.498578 3.18 . .
7 S 4d 0.000000 0.334725 0.752618 0.07 . .
8 S 4d 0.000000 0.665275 0.752618 0.07 . .
9 S 4d 0.500000 0.834725 0.252618 0.07 . .
10 S 4d 0.500000 0.165275 0.252618 0.07 . .
11 S 2a 0.000000 0.000000 0.746844 0.11 . .
12 S 2a 0.500000 0.500000 0.246844 0.11 . .
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 4d 2 Zn 4d 3.84 .
1 Zn 4d 3 Zn 4d 6.65 .
1 Zn 4d 4 Zn 4d 3.84 .
1 Zn 4d 5 Fe 2b 3.84 .
1 Zn 4d 6 Fe 2b 3.83 .
1 Zn 4d 7 S 4d 2.36 .
1 Zn 4d 8 S 4d 5.90 .
1 Zn 4d 9 S 4d 4.49 .
1 Zn 4d 10 S 4d 2.36 .
1 Zn 4d 11 S 2a 2.36 .
1 Zn 4d 12 S 2a 4.50 .
2 Zn 4d 3 Zn 4d 3.84 .
2 Zn 4d 4 Zn 4d 6.65 .
2 Zn 4d 5 Fe 2b 3.84 .
2 Zn 4d 6 Fe 2b 3.83 .
2 Zn 4d 7 S 4d 5.90 .
2 Zn 4d 8 S 4d 2.36 .
2 Zn 4d 9 S 4d 2.36 .
2 Zn 4d 10 S 4d 4.49 .
2 Zn 4d 11 S 2a 2.36 .
2 Zn 4d 12 S 2a 4.50 .
3 Zn 4d 4 Zn 4d 3.84 .
3 Zn 4d 5 Fe 2b 3.83 .
3 Zn 4d 6 Fe 2b 3.84 .
3 Zn 4d 7 S 4d 4.49 .
3 Zn 4d 8 S 4d 2.36 .
3 Zn 4d 9 S 4d 2.36 .
3 Zn 4d 10 S 4d 5.90 .
3 Zn 4d 11 S 2a 4.50 .
3 Zn 4d 12 S 2a 2.36 .
4 Zn 4d 5 Fe 2b 3.83 .
4 Zn 4d 6 Fe 2b 3.84 .
4 Zn 4d 7 S 4d 2.36 .
4 Zn 4d 8 S 4d 4.49 .
4 Zn 4d 9 S 4d 5.90 .
4 Zn 4d 10 S 4d 2.36 .
4 Zn 4d 11 S 2a 4.50 .
4 Zn 4d 12 S 2a 2.36 .
5 Fe 2b 6 Fe 2b 6.65 .
5 Fe 2b 7 S 4d 2.33 .
5 Fe 2b 8 S 4d 2.33 .
5 Fe 2b 9 S 4d 4.52 .
5 Fe 2b 10 S 4d 4.52 .
5 Fe 2b 11 S 2a 5.92 .
5 Fe 2b 12 S 2a 2.35 .
6 Fe 2b 7 S 4d 4.52 .
6 Fe 2b 8 S 4d 4.52 .
6 Fe 2b 9 S 4d 2.33 .
6 Fe 2b 10 S 4d 2.33 .
6 Fe 2b 11 S 2a 2.35 .
6 Fe 2b 12 S 2a 5.92 .
7 S 4d 8 S 4d 3.81 .
7 S 4d 9 S 4d 6.65 .
7 S 4d 10 S 4d 3.86 .
7 S 4d 11 S 2a 3.86 .
7 S 4d 12 S 2a 3.81 .
8 S 4d 9 S 4d 3.86 .
8 S 4d 10 S 4d 6.65 .
8 S 4d 11 S 2a 3.86 .
8 S 4d 12 S 2a 3.81 .
9 S 4d 10 S 4d 3.81 .
9 S 4d 11 S 2a 3.81 .
9 S 4d 12 S 2a 3.86 .
10 S 4d 11 S 2a 3.81 .
10 S 4d 12 S 2a 3.86 .
11 S 2a 12 S 2a 6.65 .
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-1215530
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