Material:

FeCuS2

ID:

MMD-2092

Explore database:

Compounds with the same formula: FeCuS2 (5 entries found)
Compounds with the same elements: Fe-Cu-S (17 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

FeCuS2

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)

3.4098

b (Å)

3.4098

c (Å)

17.7707

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

178.939

Density (g/cm3)

5.109

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-271.1 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: FeCuS2

5 entries found

Compounds with the same elements: Fe-Cu-S

17 entries found

Binary compounds in Fe-Cu system

7 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in Cu-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.92 μB/cell

Averaged magnetic moment

0.24 μB/atom

Magnetic polarization, Js = μ0Ms

0.19 T (= 151.2 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 3a 0.666667 0.333333 0.333968 0.83 . .
2 Fe 3a 0.333333 0.666667 0.667301 0.83 . .
3 Fe 3a 0.000000 0.000000 0.000634 0.83 . .
4 Cu 3a 0.333333 0.666667 0.520646 0.05 . .
5 Cu 3a 0.000000 0.000000 0.853979 0.05 . .
6 Cu 3a 0.666667 0.333333 0.187313 0.05 . .
7 S 3a 0.333333 0.666667 0.397310 0.01 . .
8 S 3a 0.666667 0.333333 0.595076 0.03 . .
9 S 3a 0.000000 0.000000 0.730644 0.01 . .
10 S 3a 0.333333 0.666667 0.928409 0.03 . .
11 S 3a 0.666667 0.333333 0.063977 0.01 . .
12 S 3a 0.000000 0.000000 0.261743 0.03 . .
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 3a 2 Fe 3a 6.24 .
1 Fe 3a 3 Fe 3a 6.24 .
1 Fe 3a 4 Cu 3a 3.86 .
1 Fe 3a 5 Cu 3a 8.75 .
1 Fe 3a 6 Cu 3a 2.61 .
1 Fe 3a 7 S 3a 2.27 .
1 Fe 3a 8 S 3a 4.64 .
1 Fe 3a 9 S 3a 7.32 .
1 Fe 3a 10 S 3a 7.47 .
1 Fe 3a 11 S 3a 4.80 .
1 Fe 3a 12 S 3a 2.35 .
2 Fe 3a 3 Fe 3a 6.24 .
2 Fe 3a 4 Cu 3a 2.61 .
2 Fe 3a 5 Cu 3a 3.86 .
2 Fe 3a 6 Cu 3a 8.75 .
2 Fe 3a 7 S 3a 4.80 .
2 Fe 3a 8 S 3a 2.35 .
2 Fe 3a 9 S 3a 2.27 .
2 Fe 3a 10 S 3a 4.64 .
2 Fe 3a 11 S 3a 7.32 .
2 Fe 3a 12 S 3a 7.47 .
3 Fe 3a 4 Cu 3a 8.75 .
3 Fe 3a 5 Cu 3a 2.61 .
3 Fe 3a 6 Cu 3a 3.86 .
3 Fe 3a 7 S 3a 7.32 .
3 Fe 3a 8 S 3a 7.47 .
3 Fe 3a 9 S 3a 4.80 .
3 Fe 3a 10 S 3a 2.35 .
3 Fe 3a 11 S 3a 2.27 .
3 Fe 3a 12 S 3a 4.64 .
4 Cu 3a 5 Cu 3a 6.24 .
4 Cu 3a 6 Cu 3a 6.24 .
4 Cu 3a 7 S 3a 2.19 .
4 Cu 3a 8 S 3a 2.37 .
4 Cu 3a 9 S 3a 4.22 .
4 Cu 3a 10 S 3a 7.25 .
4 Cu 3a 11 S 3a 8.35 .
4 Cu 3a 12 S 3a 5.00 .
5 Cu 3a 6 Cu 3a 6.24 .
5 Cu 3a 7 S 3a 8.35 .
5 Cu 3a 8 S 3a 5.00 .
5 Cu 3a 9 S 3a 2.19 .
5 Cu 3a 10 S 3a 2.37 .
5 Cu 3a 11 S 3a 4.22 .
5 Cu 3a 12 S 3a 7.25 .
6 Cu 3a 7 S 3a 4.22 .
6 Cu 3a 8 S 3a 7.25 .
6 Cu 3a 9 S 3a 8.35 .
6 Cu 3a 10 S 3a 5.00 .
6 Cu 3a 11 S 3a 2.19 .
6 Cu 3a 12 S 3a 2.37 .
7 S 3a 8 S 3a 4.03 .
7 S 3a 9 S 3a 6.24 .
7 S 3a 10 S 3a 8.33 .
7 S 3a 11 S 3a 6.24 .
7 S 3a 12 S 3a 3.11 .
8 S 3a 9 S 3a 3.11 .
8 S 3a 10 S 3a 6.24 .
8 S 3a 11 S 3a 8.33 .
8 S 3a 12 S 3a 6.24 .
9 S 3a 10 S 3a 4.03 .
9 S 3a 11 S 3a 6.24 .
9 S 3a 12 S 3a 8.33 .
10 S 3a 11 S 3a 3.11 .
10 S 3a 12 S 3a 6.24 .
11 S 3a 12 S 3a 4.03 .
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-1096975
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