Material:

Fe2CuS3

ID:

MMD-2231

Explore database:

Compounds with the same formula: Fe2CuS3 (4 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

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

Fe2CuS3

The number of formula units per unit cell

1

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

3.6983

b (Å)

3.6983

c (Å)

9.0592

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

107.308

Density (g/cm3)

4.200

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-234.9 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: Fe2CuS3

4 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

6.29 μB/cell

Averaged magnetic moment

1.05 μB/atom

Magnetic polarization, Js = μ0Ms

0.68 T (= 541.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.41 MJ/m3 (= 0.27 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.05

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 1a 0.000000 0.000000 0.245914 2.73 . .
2 Fe 1c 0.666667 0.333333 0.583297 2.57 . .
3 Cu 1b 0.333333 0.666667 0.919485 0.06 . .
4 S 1a 0.000000 0.000000 0.002090 0.06 . .
5 S 1b 0.333333 0.666667 0.665630 0.06 . .
6 S 1c 0.666667 0.333333 0.333584 0.08 . .
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 Fe 1c 3.73 .
1 Fe 1a 3 Cu 1b 3.65 .
1 Fe 1a 4 S 1a 2.21 .
1 Fe 1a 5 S 1b 4.36 .
1 Fe 1a 6 S 1c 2.28 .
2 Fe 1c 3 Cu 1b 3.72 .
2 Fe 1c 4 S 1a 4.35 .
2 Fe 1c 5 S 1b 2.26 .
2 Fe 1c 6 S 1c 2.26 .
3 Cu 1b 4 S 1a 2.26 .
3 Cu 1b 5 S 1b 2.30 .
3 Cu 1b 6 S 1c 4.32 .
4 S 1a 5 S 1b 3.72 .
4 S 1a 6 S 1c 3.68 .
5 S 1b 6 S 1c 3.69 .
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) = (20, 20, 6) 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-1224687
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