Material:

FeCu5S4

ID:

MMD-2417

Explore database:

Compounds with the same formula: FeCu5S4 (2 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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

FeCu5S4

The number of formula units per unit cell

1

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

6.6290

b (Å)

3.8063

c (Å)

6.7584

α (deg.)

90.000

β (deg.)

109.345

γ (deg.)

90.000

Volume (Å3)

160.899

Density (g/cm3)

5.179

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-162.0 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: FeCu5S4

2 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

4.18 μB/cell

Averaged magnetic moment

0.42 μB/atom

Magnetic polarization, Js = μ0Ms

0.30 T (= 238.7 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 1a 0.868246 0.000000 0.614778 3.06 . .
2 Cu 1a 0.613357 0.000000 0.857865 0.06 . .
3 Cu 1b 0.366934 0.500000 0.595435 0.08 . .
4 Cu 1a 0.388840 0.000000 0.141164 0.04 . .
5 Cu 1b 0.126780 0.500000 0.867654 0.10 . .
6 Cu 1b 0.871525 0.500000 0.139460 0.07 . .
7 S 1a 0.993595 0.000000 0.986759 0.09 . .
8 S 1a 0.503212 0.000000 0.492034 0.09 . .
9 S 1b 0.498182 0.500000 0.995997 0.01 . .
10 S 1b 0.997329 0.500000 0.492854 0.12 . .
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 1a 2 Cu 1a 2.72 .
1 Fe 1a 3 Cu 1b 3.79 .
1 Fe 1a 4 Cu 1a 3.69 .
1 Fe 1a 5 Cu 1b 2.75 .
1 Fe 1a 6 Cu 1b 3.74 .
1 Fe 1a 7 S 1a 2.37 .
1 Fe 1a 8 S 1a 2.28 .
1 Fe 1a 9 S 1b 4.51 .
1 Fe 1a 10 S 1b 2.35 .
2 Cu 1a 3 Cu 1b 2.74 .
2 Cu 1a 4 Cu 1a 2.79 .
2 Cu 1a 5 Cu 1b 3.76 .
2 Cu 1a 6 Cu 1b 2.83 .
2 Cu 1a 7 S 1a 2.38 .
2 Cu 1a 8 S 1a 2.33 .
2 Cu 1a 9 S 1b 2.36 .
2 Cu 1a 10 S 1b 4.44 .
3 Cu 1b 4 Cu 1a 3.66 .
3 Cu 1b 5 Cu 1b 2.80 .
3 Cu 1b 6 Cu 1b 3.68 .
3 Cu 1b 7 S 1a 4.46 .
3 Cu 1b 8 S 1a 2.31 .
3 Cu 1b 9 S 1b 2.55 .
3 Cu 1b 10 S 1b 2.31 .
4 Cu 1a 5 Cu 1b 2.82 .
4 Cu 1a 6 Cu 1b 3.73 .
4 Cu 1a 7 S 1a 2.48 .
4 Cu 1a 8 S 1a 2.24 .
4 Cu 1a 9 S 1b 2.36 .
4 Cu 1a 10 S 1b 4.38 .
5 Cu 1b 6 Cu 1b 2.88 .
5 Cu 1b 7 S 1a 2.35 .
5 Cu 1b 8 S 1a 4.49 .
5 Cu 1b 9 S 1b 2.32 .
5 Cu 1b 10 S 1b 2.39 .
6 Cu 1b 7 S 1a 2.43 .
6 Cu 1b 8 S 1a 4.37 .
6 Cu 1b 9 S 1b 2.34 .
6 Cu 1b 10 S 1b 2.25 .
7 S 1a 8 S 1a 3.81 .
7 S 1a 9 S 1b 3.81 .
7 S 1a 10 S 1b 3.85 .
8 S 1a 9 S 1b 3.85 .
8 S 1a 10 S 1b 3.79 .
9 S 1b 10 S 1b 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) = (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-675830
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