Material:

ZnFeS2

ID:

MMD-2169

Explore database:

Compounds with the same formula: ZnFeS2 (1 entry 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

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

ZnFeS2

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)

3.8194

b (Å)

3.8194

c (Å)

18.8413

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

238.030

Density (g/cm3)

3.880

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-467.7 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: ZnFeS2

1 entry 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

11.74 μB/cell

Averaged magnetic moment

0.98 μB/atom

Magnetic polarization, Js = μ0Ms

0.57 T (= 453.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.43 MJ/m3 (= 2.12 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

2.33

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zn 3a 0.000000 0.000000 0.000246 0.03 . .
2 Zn 3a 0.666667 0.333333 0.333579 0.03 . .
3 Zn 3a 0.333333 0.666667 0.666913 0.03 . .
4 Fe 3a 0.000000 0.000000 0.500288 3.21 . .
5 Fe 3a 0.666667 0.333333 0.833621 3.21 . .
6 Fe 3a 0.333333 0.666667 0.166955 3.21 . .
7 S 3a 0.000000 0.000000 0.125519 0.16 . .
8 S 3a 0.666667 0.333333 0.458852 0.16 . .
9 S 3a 0.333333 0.666667 0.792186 0.16 . .
10 S 3a 0.000000 0.000000 0.623948 0.07 . .
11 S 3a 0.666667 0.333333 0.957281 0.07 . .
12 S 3a 0.333333 0.666667 0.290615 0.07 . .
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 3a 2 Zn 3a 6.66 .
1 Zn 3a 3 Zn 3a 6.66 .
1 Zn 3a 4 Fe 3a 9.42 .
1 Zn 3a 5 Fe 3a 3.84 .
1 Zn 3a 6 Fe 3a 3.84 .
1 Zn 3a 7 S 3a 2.36 .
1 Zn 3a 8 S 3a 8.92 .
1 Zn 3a 9 S 3a 4.50 .
1 Zn 3a 10 S 3a 7.09 .
1 Zn 3a 11 S 3a 2.35 .
1 Zn 3a 12 S 3a 5.90 .
2 Zn 3a 3 Zn 3a 6.66 .
2 Zn 3a 4 Fe 3a 3.84 .
2 Zn 3a 5 Fe 3a 9.42 .
2 Zn 3a 6 Fe 3a 3.84 .
2 Zn 3a 7 S 3a 4.50 .
2 Zn 3a 8 S 3a 2.36 .
2 Zn 3a 9 S 3a 8.92 .
2 Zn 3a 10 S 3a 5.90 .
2 Zn 3a 11 S 3a 7.09 .
2 Zn 3a 12 S 3a 2.35 .
3 Zn 3a 4 Fe 3a 3.84 .
3 Zn 3a 5 Fe 3a 3.84 .
3 Zn 3a 6 Fe 3a 9.42 .
3 Zn 3a 7 S 3a 8.92 .
3 Zn 3a 8 S 3a 4.50 .
3 Zn 3a 9 S 3a 2.36 .
3 Zn 3a 10 S 3a 2.35 .
3 Zn 3a 11 S 3a 5.90 .
3 Zn 3a 12 S 3a 7.09 .
4 Fe 3a 5 Fe 3a 6.66 .
4 Fe 3a 6 Fe 3a 6.66 .
4 Fe 3a 7 S 3a 7.06 .
4 Fe 3a 8 S 3a 2.34 .
4 Fe 3a 9 S 3a 5.93 .
4 Fe 3a 10 S 3a 2.33 .
4 Fe 3a 11 S 3a 8.89 .
4 Fe 3a 12 S 3a 4.52 .
5 Fe 3a 6 Fe 3a 6.66 .
5 Fe 3a 7 S 3a 5.93 .
5 Fe 3a 8 S 3a 7.06 .
5 Fe 3a 9 S 3a 2.34 .
5 Fe 3a 10 S 3a 4.52 .
5 Fe 3a 11 S 3a 2.33 .
5 Fe 3a 12 S 3a 8.89 .
6 Fe 3a 7 S 3a 2.34 .
6 Fe 3a 8 S 3a 5.93 .
6 Fe 3a 9 S 3a 7.06 .
6 Fe 3a 10 S 3a 8.89 .
6 Fe 3a 11 S 3a 4.52 .
6 Fe 3a 12 S 3a 2.33 .
7 S 3a 8 S 3a 6.66 .
7 S 3a 9 S 3a 6.66 .
7 S 3a 10 S 3a 9.39 .
7 S 3a 11 S 3a 3.86 .
7 S 3a 12 S 3a 3.81 .
8 S 3a 9 S 3a 6.66 .
8 S 3a 10 S 3a 3.81 .
8 S 3a 11 S 3a 9.39 .
8 S 3a 12 S 3a 3.86 .
9 S 3a 10 S 3a 3.86 .
9 S 3a 11 S 3a 3.81 .
9 S 3a 12 S 3a 9.39 .
10 S 3a 11 S 3a 6.66 .
10 S 3a 12 S 3a 6.66 .
11 S 3a 12 S 3a 6.66 .
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) = (18, 18, 4) 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-1215469
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