Material:

FeCuS2

ID:

MMD-2373

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

tetragonal

Space group number

122

Hermann-Mauguin

I-42d

Hall

I -4 2bw

Point group

-42m

Structure data:

Normalized formula

FeCuS2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.2636

b (Å)

5.2636

c (Å)

10.2298

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

283.425

Density (g/cm3)

4.301

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-279.6 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

13.10 μB/cell

Averaged magnetic moment

0.82 μB/atom

Magnetic polarization, Js = μ0Ms

0.54 T (= 429.7 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 4a 0.000000 0.500000 0.250000 2.66 . .
2 Fe 4a 0.500000 0.500000 0.500000 2.66 . .
3 Fe 4a 0.500000 0.000000 0.750000 2.66 . .
4 Fe 4a 0.000000 0.000000 0.000000 2.66 . .
5 Cu 4b 0.000000 0.000000 0.500000 0.05 . .
6 Cu 4b 0.500000 0.000000 0.250000 0.05 . .
7 Cu 4b 0.500000 0.500000 0.000000 0.05 . .
8 Cu 4b 0.000000 0.500000 0.750000 0.05 . .
9 S 8d 0.250000 0.258055 0.375000 0.07 . .
10 S 8d 0.258055 0.750000 0.625000 0.07 . .
11 S 8d 0.750000 0.741945 0.375000 0.07 . .
12 S 8d 0.741945 0.250000 0.625000 0.07 . .
13 S 8d 0.750000 0.758055 0.875000 0.07 . .
14 S 8d 0.758055 0.250000 0.125000 0.07 . .
15 S 8d 0.250000 0.241945 0.875000 0.07 . .
16 S 8d 0.241945 0.750000 0.125000 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 Fe 4a 2 Fe 4a 3.67 .
1 Fe 4a 3 Fe 4a 6.33 .
1 Fe 4a 4 Fe 4a 3.67 .
1 Fe 4a 5 Cu 4b 3.67 .
1 Fe 4a 6 Cu 4b 3.72 .
1 Fe 4a 7 Cu 4b 3.67 .
1 Fe 4a 8 Cu 4b 5.11 .
1 Fe 4a 9 S 8d 2.23 .
1 Fe 4a 10 S 8d 4.28 .
1 Fe 4a 11 S 8d 2.23 .
1 Fe 4a 12 S 8d 4.28 .
1 Fe 4a 13 S 8d 4.28 .
1 Fe 4a 14 S 8d 2.23 .
1 Fe 4a 15 S 8d 4.28 .
1 Fe 4a 16 S 8d 2.23 .
2 Fe 4a 3 Fe 4a 3.67 .
2 Fe 4a 4 Fe 4a 6.33 .
2 Fe 4a 5 Cu 4b 3.72 .
2 Fe 4a 6 Cu 4b 3.67 .
2 Fe 4a 7 Cu 4b 5.11 .
2 Fe 4a 8 Cu 4b 3.67 .
2 Fe 4a 9 S 8d 2.23 .
2 Fe 4a 10 S 8d 2.23 .
2 Fe 4a 11 S 8d 2.23 .
2 Fe 4a 12 S 8d 2.23 .
2 Fe 4a 13 S 8d 4.28 .
2 Fe 4a 14 S 8d 4.28 .
2 Fe 4a 15 S 8d 4.28 .
2 Fe 4a 16 S 8d 4.28 .
3 Fe 4a 4 Fe 4a 3.67 .
3 Fe 4a 5 Cu 4b 3.67 .
3 Fe 4a 6 Cu 4b 5.11 .
3 Fe 4a 7 Cu 4b 3.67 .
3 Fe 4a 8 Cu 4b 3.72 .
3 Fe 4a 9 S 8d 4.28 .
3 Fe 4a 10 S 8d 2.23 .
3 Fe 4a 11 S 8d 4.28 .
3 Fe 4a 12 S 8d 2.23 .
3 Fe 4a 13 S 8d 2.23 .
3 Fe 4a 14 S 8d 4.28 .
3 Fe 4a 15 S 8d 2.23 .
3 Fe 4a 16 S 8d 4.28 .
4 Fe 4a 5 Cu 4b 5.11 .
4 Fe 4a 6 Cu 4b 3.67 .
4 Fe 4a 7 Cu 4b 3.72 .
4 Fe 4a 8 Cu 4b 3.67 .
4 Fe 4a 9 S 8d 4.28 .
4 Fe 4a 10 S 8d 4.28 .
4 Fe 4a 11 S 8d 4.28 .
4 Fe 4a 12 S 8d 4.28 .
4 Fe 4a 13 S 8d 2.23 .
4 Fe 4a 14 S 8d 2.23 .
4 Fe 4a 15 S 8d 2.23 .
4 Fe 4a 16 S 8d 2.23 .
5 Cu 4b 6 Cu 4b 3.67 .
5 Cu 4b 7 Cu 4b 6.33 .
5 Cu 4b 8 Cu 4b 3.67 .
5 Cu 4b 9 S 8d 2.28 .
5 Cu 4b 10 S 8d 2.28 .
5 Cu 4b 11 S 8d 2.28 .
5 Cu 4b 12 S 8d 2.28 .
5 Cu 4b 13 S 8d 4.25 .
5 Cu 4b 14 S 8d 4.25 .
5 Cu 4b 15 S 8d 4.25 .
5 Cu 4b 16 S 8d 4.25 .
6 Cu 4b 7 Cu 4b 3.67 .
6 Cu 4b 8 Cu 4b 6.33 .
6 Cu 4b 9 S 8d 2.28 .
6 Cu 4b 10 S 8d 4.25 .
6 Cu 4b 11 S 8d 2.28 .
6 Cu 4b 12 S 8d 4.25 .
6 Cu 4b 13 S 8d 4.25 .
6 Cu 4b 14 S 8d 2.28 .
6 Cu 4b 15 S 8d 4.25 .
6 Cu 4b 16 S 8d 2.28 .
7 Cu 4b 8 Cu 4b 3.67 .
7 Cu 4b 9 S 8d 4.25 .
7 Cu 4b 10 S 8d 4.25 .
7 Cu 4b 11 S 8d 4.25 .
7 Cu 4b 12 S 8d 4.25 .
7 Cu 4b 13 S 8d 2.28 .
7 Cu 4b 14 S 8d 2.28 .
7 Cu 4b 15 S 8d 2.28 .
7 Cu 4b 16 S 8d 2.28 .
8 Cu 4b 9 S 8d 4.25 .
8 Cu 4b 10 S 8d 2.28 .
8 Cu 4b 11 S 8d 4.25 .
8 Cu 4b 12 S 8d 2.28 .
8 Cu 4b 13 S 8d 2.28 .
8 Cu 4b 14 S 8d 4.25 .
8 Cu 4b 15 S 8d 2.28 .
8 Cu 4b 16 S 8d 4.25 .
9 S 8d 10 S 8d 3.64 .
9 S 8d 11 S 8d 3.66 .
9 S 8d 12 S 8d 3.64 .
9 S 8d 13 S 8d 6.33 .
9 S 8d 14 S 8d 3.64 .
9 S 8d 15 S 8d 5.12 .
9 S 8d 16 S 8d 3.64 .
10 S 8d 11 S 8d 3.64 .
10 S 8d 12 S 8d 3.66 .
10 S 8d 13 S 8d 3.64 .
10 S 8d 14 S 8d 6.33 .
10 S 8d 15 S 8d 3.64 .
10 S 8d 16 S 8d 5.12 .
11 S 8d 12 S 8d 3.64 .
11 S 8d 13 S 8d 5.12 .
11 S 8d 14 S 8d 3.64 .
11 S 8d 15 S 8d 6.33 .
11 S 8d 16 S 8d 3.64 .
12 S 8d 13 S 8d 3.64 .
12 S 8d 14 S 8d 5.12 .
12 S 8d 15 S 8d 3.64 .
12 S 8d 16 S 8d 6.33 .
13 S 8d 14 S 8d 3.64 .
13 S 8d 15 S 8d 3.66 .
13 S 8d 16 S 8d 3.64 .
14 S 8d 15 S 8d 3.64 .
14 S 8d 16 S 8d 3.66 .
15 S 8d 16 S 8d 3.64 .
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) = (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-3497
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