Material:

FeNiS4

ID:

MMD-2607

Explore database:

Compounds with the same formula: FeNiS4 (1 entry found)
Compounds with the same elements: Fe-Ni-S (5 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

monoclinic

Space group number

14

Hermann-Mauguin

P2_1/c

Hall

-P 2ybc

Point group

2/m

Structure data:

Normalized formula

FeNiS4

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)

5.4769

b (Å)

5.5373

c (Å)

5.5239

α (deg.)

90.000

β (deg.)

90.375

γ (deg.)

90.000

Volume (Å3)

167.521

Density (g/cm3)

4.813

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-362.9 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: FeNiS4

1 entry found

Compounds with the same elements: Fe-Ni-S

5 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in Ni-S system

25 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.59 μB/cell

Averaged magnetic moment

0.22 μB/atom

Magnetic polarization, Js = μ0Ms

0.18 T (= 143.2 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 Fe 2d 0.500000 0.500000 0.000000 0.27 . .
2 Fe 2d 0.500000 0.000000 0.500000 0.27 . .
3 Ni 2a 0.000000 0.500000 0.500000 0.74 . .
4 Ni 2a 0.000000 0.000000 0.000000 0.74 . .
5 S 4e 0.881161 0.892897 0.395426 0.06 . .
6 S 4e 0.118839 0.392897 0.104574 0.06 . .
7 S 4e 0.606093 0.118771 0.880947 0.04 . .
8 S 4e 0.393907 0.618771 0.619053 0.04 . .
9 S 4e 0.118839 0.107103 0.604574 0.06 . .
10 S 4e 0.881161 0.607103 0.895426 0.06 . .
11 S 4e 0.393907 0.881229 0.119053 0.04 . .
12 S 4e 0.606093 0.381229 0.380947 0.04 . .
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 Fe 2d 2 Fe 2d 3.91 .
1 Fe 2d 3 Ni 2a 3.88 .
1 Fe 2d 4 Ni 2a 3.89 .
1 Fe 2d 5 S 4e 3.72 .
1 Fe 2d 6 S 4e 2.25 .
1 Fe 2d 7 S 4e 2.29 .
1 Fe 2d 8 S 4e 2.28 .
1 Fe 2d 9 S 4e 3.72 .
1 Fe 2d 10 S 4e 2.25 .
1 Fe 2d 11 S 4e 2.29 .
1 Fe 2d 12 S 4e 2.28 .
2 Fe 2d 3 Ni 2a 3.89 .
2 Fe 2d 4 Ni 2a 3.88 .
2 Fe 2d 5 S 4e 2.25 .
2 Fe 2d 6 S 4e 3.72 .
2 Fe 2d 7 S 4e 2.28 .
2 Fe 2d 8 S 4e 2.29 .
2 Fe 2d 9 S 4e 2.25 .
2 Fe 2d 10 S 4e 3.72 .
2 Fe 2d 11 S 4e 2.28 .
2 Fe 2d 12 S 4e 2.29 .
3 Ni 2a 4 Ni 2a 3.91 .
3 Ni 2a 5 S 4e 2.34 .
3 Ni 2a 6 S 4e 2.36 .
3 Ni 2a 7 S 4e 3.69 .
3 Ni 2a 8 S 4e 2.35 .
3 Ni 2a 9 S 4e 2.34 .
3 Ni 2a 10 S 4e 2.36 .
3 Ni 2a 11 S 4e 3.69 .
3 Ni 2a 12 S 4e 2.35 .
4 Ni 2a 5 S 4e 2.36 .
4 Ni 2a 6 S 4e 2.34 .
4 Ni 2a 7 S 4e 2.35 .
4 Ni 2a 8 S 4e 3.69 .
4 Ni 2a 9 S 4e 2.36 .
4 Ni 2a 10 S 4e 2.34 .
4 Ni 2a 11 S 4e 2.35 .
4 Ni 2a 12 S 4e 3.69 .
5 S 4e 6 S 4e 3.46 .
5 S 4e 7 S 4e 3.33 .
5 S 4e 8 S 4e 3.32 .
5 S 4e 9 S 4e 2.10 .
5 S 4e 10 S 4e 3.18 .
5 S 4e 11 S 4e 3.07 .
5 S 4e 12 S 4e 3.10 .
6 S 4e 7 S 4e 3.32 .
6 S 4e 8 S 4e 3.33 .
6 S 4e 9 S 4e 3.18 .
6 S 4e 10 S 4e 2.10 .
6 S 4e 11 S 4e 3.10 .
6 S 4e 12 S 4e 3.07 .
7 S 4e 8 S 4e 3.33 .
7 S 4e 9 S 4e 3.07 .
7 S 4e 10 S 4e 3.10 .
7 S 4e 11 S 4e 2.20 .
7 S 4e 12 S 4e 3.12 .
8 S 4e 9 S 4e 3.10 .
8 S 4e 10 S 4e 3.07 .
8 S 4e 11 S 4e 3.12 .
8 S 4e 12 S 4e 2.20 .
9 S 4e 10 S 4e 3.46 .
9 S 4e 11 S 4e 3.33 .
9 S 4e 12 S 4e 3.32 .
10 S 4e 11 S 4e 3.32 .
10 S 4e 12 S 4e 3.33 .
11 S 4e 12 S 4e 3.33 .
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-1224893
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