Material:

Fe2CuS3

ID:

MMD-2402

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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Fe2CuS3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.2073

b (Å)

10.9953

c (Å)

6.3778

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

435.293

Density (g/cm3)

4.142

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-259.1 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: 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

20.37 μB/cell

Averaged magnetic moment

0.85 μB/atom

Magnetic polarization, Js = μ0Ms

0.55 T (= 437.7 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 8d 0.373657 0.420058 0.083817 2.20 . .
2 Fe 8d 0.873657 0.079942 0.416183 2.20 . .
3 Fe 8d 0.126343 0.920058 0.583817 2.20 . .
4 Fe 8d 0.626343 0.579942 0.916183 2.20 . .
5 Fe 8d 0.873657 0.079942 0.083817 2.20 . .
6 Fe 8d 0.373657 0.420058 0.416183 2.20 . .
7 Fe 8d 0.126343 0.920058 0.916183 2.20 . .
8 Fe 8d 0.626343 0.579942 0.583817 2.20 . .
9 Cu 4c 0.111333 0.415682 0.750000 0.01 . .
10 Cu 4c 0.888667 0.584318 0.250000 0.01 . .
11 Cu 4c 0.611333 0.084318 0.750000 0.01 . .
12 Cu 4c 0.388667 0.915682 0.250000 0.01 . .
13 S 8d 0.269037 0.584804 0.588078 0.02 . .
14 S 8d 0.730963 0.415196 0.088078 0.02 . .
15 S 8d 0.754711 0.921551 0.250000 0.03 . .
16 S 8d 0.230963 0.084804 0.411922 0.02 . .
17 S 8d 0.269037 0.584804 0.911922 0.02 . .
18 S 8d 0.745289 0.421551 0.750000 0.03 . .
19 S 8d 0.769037 0.915196 0.588078 0.02 . .
20 S 8d 0.254711 0.578449 0.250000 0.03 . .
21 S 4c 0.230963 0.084804 0.088078 0.02 . .
22 S 4c 0.769037 0.915196 0.911922 0.02 . .
23 S 4c 0.245289 0.078449 0.750000 0.03 . .
24 S 4c 0.730963 0.415196 0.411922 0.02 . .
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 8d 2 Fe 8d 5.30 .
1 Fe 8d 3 Fe 8d 6.54 .
1 Fe 8d 4 Fe 8d 2.59 .
1 Fe 8d 5 Fe 8d 4.86 .
1 Fe 8d 6 Fe 8d 2.12 .
1 Fe 8d 7 Fe 8d 5.81 .
1 Fe 8d 8 Fe 8d 3.96 .
1 Fe 8d 9 Cu 4c 2.68 .
1 Fe 8d 10 Cu 4c 3.67 .
1 Fe 8d 11 Cu 4c 4.51 .
1 Fe 8d 12 Cu 4c 5.55 .
1 Fe 8d 13 S 8d 3.70 .
1 Fe 8d 14 S 8d 2.22 .
1 Fe 8d 15 S 8d 6.06 .
1 Fe 8d 16 S 8d 4.33 .
1 Fe 8d 17 S 8d 2.21 .
1 Fe 8d 18 S 8d 3.14 .
1 Fe 8d 19 S 8d 6.76 .
1 Fe 8d 20 S 8d 2.17 .
1 Fe 8d 21 S 4c 3.79 .
1 Fe 8d 22 S 4c 6.07 .
1 Fe 8d 23 S 4c 4.39 .
1 Fe 8d 24 S 4c 3.05 .
2 Fe 8d 3 Fe 8d 2.59 .
2 Fe 8d 4 Fe 8d 6.54 .
2 Fe 8d 5 Fe 8d 2.12 .
2 Fe 8d 6 Fe 8d 4.86 .
2 Fe 8d 7 Fe 8d 3.96 .
2 Fe 8d 8 Fe 8d 5.81 .
2 Fe 8d 9 Cu 4c 4.51 .
2 Fe 8d 10 Cu 4c 5.55 .
2 Fe 8d 11 Cu 4c 2.68 .
2 Fe 8d 12 Cu 4c 3.67 .
2 Fe 8d 13 S 8d 6.07 .
2 Fe 8d 14 S 8d 4.33 .
2 Fe 8d 15 S 8d 2.17 .
2 Fe 8d 16 S 8d 2.22 .
2 Fe 8d 17 S 8d 6.76 .
2 Fe 8d 18 S 8d 4.39 .
2 Fe 8d 19 S 8d 2.21 .
2 Fe 8d 20 S 8d 6.06 .
2 Fe 8d 21 S 4c 3.05 .
2 Fe 8d 22 S 4c 3.70 .
2 Fe 8d 23 S 4c 3.14 .
2 Fe 8d 24 S 4c 3.79 .
3 Fe 8d 4 Fe 8d 5.30 .
3 Fe 8d 5 Fe 8d 3.96 .
3 Fe 8d 6 Fe 8d 5.81 .
3 Fe 8d 7 Fe 8d 2.12 .
3 Fe 8d 8 Fe 8d 4.86 .
3 Fe 8d 9 Cu 4c 5.55 .
3 Fe 8d 10 Cu 4c 4.51 .
3 Fe 8d 11 Cu 4c 3.67 .
3 Fe 8d 12 Cu 4c 2.68 .
3 Fe 8d 13 S 8d 3.79 .
3 Fe 8d 14 S 8d 6.76 .
3 Fe 8d 15 S 8d 3.14 .
3 Fe 8d 16 S 8d 2.21 .
3 Fe 8d 17 S 8d 4.33 .
3 Fe 8d 18 S 8d 6.06 .
3 Fe 8d 19 S 8d 2.22 .
3 Fe 8d 20 S 8d 4.39 .
3 Fe 8d 21 S 4c 3.70 .
3 Fe 8d 22 S 4c 3.05 .
3 Fe 8d 23 S 4c 2.17 .
3 Fe 8d 24 S 4c 6.07 .
4 Fe 8d 5 Fe 8d 5.81 .
4 Fe 8d 6 Fe 8d 3.96 .
4 Fe 8d 7 Fe 8d 4.86 .
4 Fe 8d 8 Fe 8d 2.12 .
4 Fe 8d 9 Cu 4c 3.67 .
4 Fe 8d 10 Cu 4c 2.68 .
4 Fe 8d 11 Cu 4c 5.55 .
4 Fe 8d 12 Cu 4c 4.51 .
4 Fe 8d 13 S 8d 3.05 .
4 Fe 8d 14 S 8d 2.21 .
4 Fe 8d 15 S 8d 4.39 .
4 Fe 8d 16 S 8d 6.76 .
4 Fe 8d 17 S 8d 2.22 .
4 Fe 8d 18 S 8d 2.17 .
4 Fe 8d 19 S 8d 4.33 .
4 Fe 8d 20 S 8d 3.14 .
4 Fe 8d 21 S 4c 6.07 .
4 Fe 8d 22 S 4c 3.79 .
4 Fe 8d 23 S 4c 6.06 .
4 Fe 8d 24 S 4c 3.70 .
5 Fe 8d 6 Fe 8d 5.30 .
5 Fe 8d 7 Fe 8d 2.59 .
5 Fe 8d 8 Fe 8d 6.54 .
5 Fe 8d 9 Cu 4c 4.51 .
5 Fe 8d 10 Cu 4c 5.55 .
5 Fe 8d 11 Cu 4c 2.68 .
5 Fe 8d 12 Cu 4c 3.67 .
5 Fe 8d 13 S 8d 6.76 .
5 Fe 8d 14 S 8d 3.79 .
5 Fe 8d 15 S 8d 2.17 .
5 Fe 8d 16 S 8d 3.05 .
5 Fe 8d 17 S 8d 6.07 .
5 Fe 8d 18 S 8d 4.39 .
5 Fe 8d 19 S 8d 3.70 .
5 Fe 8d 20 S 8d 6.06 .
5 Fe 8d 21 S 4c 2.22 .
5 Fe 8d 22 S 4c 2.21 .
5 Fe 8d 23 S 4c 3.14 .
5 Fe 8d 24 S 4c 4.33 .
6 Fe 8d 7 Fe 8d 6.54 .
6 Fe 8d 8 Fe 8d 2.59 .
6 Fe 8d 9 Cu 4c 2.68 .
6 Fe 8d 10 Cu 4c 3.67 .
6 Fe 8d 11 Cu 4c 4.51 .
6 Fe 8d 12 Cu 4c 5.55 .
6 Fe 8d 13 S 8d 2.21 .
6 Fe 8d 14 S 8d 3.05 .
6 Fe 8d 15 S 8d 6.06 .
6 Fe 8d 16 S 8d 3.79 .
6 Fe 8d 17 S 8d 3.70 .
6 Fe 8d 18 S 8d 3.14 .
6 Fe 8d 19 S 8d 6.07 .
6 Fe 8d 20 S 8d 2.17 .
6 Fe 8d 21 S 4c 4.33 .
6 Fe 8d 22 S 4c 6.76 .
6 Fe 8d 23 S 4c 4.39 .
6 Fe 8d 24 S 4c 2.22 .
7 Fe 8d 8 Fe 8d 5.30 .
7 Fe 8d 9 Cu 4c 5.55 .
7 Fe 8d 10 Cu 4c 4.51 .
7 Fe 8d 11 Cu 4c 3.67 .
7 Fe 8d 12 Cu 4c 2.68 .
7 Fe 8d 13 S 8d 4.33 .
7 Fe 8d 14 S 8d 6.07 .
7 Fe 8d 15 S 8d 3.14 .
7 Fe 8d 16 S 8d 3.70 .
7 Fe 8d 17 S 8d 3.79 .
7 Fe 8d 18 S 8d 6.06 .
7 Fe 8d 19 S 8d 3.05 .
7 Fe 8d 20 S 8d 4.39 .
7 Fe 8d 21 S 4c 2.21 .
7 Fe 8d 22 S 4c 2.22 .
7 Fe 8d 23 S 4c 2.17 .
7 Fe 8d 24 S 4c 6.76 .
8 Fe 8d 9 Cu 4c 3.67 .
8 Fe 8d 10 Cu 4c 2.68 .
8 Fe 8d 11 Cu 4c 5.55 .
8 Fe 8d 12 Cu 4c 4.51 .
8 Fe 8d 13 S 8d 2.22 .
8 Fe 8d 14 S 8d 3.70 .
8 Fe 8d 15 S 8d 4.39 .
8 Fe 8d 16 S 8d 6.07 .
8 Fe 8d 17 S 8d 3.05 .
8 Fe 8d 18 S 8d 2.17 .
8 Fe 8d 19 S 8d 3.79 .
8 Fe 8d 20 S 8d 3.14 .
8 Fe 8d 21 S 4c 6.76 .
8 Fe 8d 22 S 4c 4.33 .
8 Fe 8d 23 S 4c 6.06 .
8 Fe 8d 24 S 4c 2.21 .
9 Cu 4c 10 Cu 4c 3.94 .
9 Cu 4c 11 Cu 4c 4.79 .
9 Cu 4c 12 Cu 4c 6.58 .
9 Cu 4c 13 S 8d 2.34 .
9 Cu 4c 14 S 8d 3.20 .
9 Cu 4c 15 S 8d 6.68 .
9 Cu 4c 16 S 8d 4.29 .
9 Cu 4c 17 S 8d 2.34 .
9 Cu 4c 18 S 8d 2.27 .
9 Cu 4c 19 S 8d 5.98 .
9 Cu 4c 20 S 8d 3.76 .
9 Cu 4c 21 S 4c 4.29 .
9 Cu 4c 22 S 4c 5.98 .
9 Cu 4c 23 S 4c 3.80 .
9 Cu 4c 24 S 4c 3.20 .
10 Cu 4c 11 Cu 4c 6.58 .
10 Cu 4c 12 Cu 4c 4.79 .
10 Cu 4c 13 S 8d 3.20 .
10 Cu 4c 14 S 8d 2.34 .
10 Cu 4c 15 S 8d 3.80 .
10 Cu 4c 16 S 8d 5.98 .
10 Cu 4c 17 S 8d 3.20 .
10 Cu 4c 18 S 8d 3.76 .
10 Cu 4c 19 S 8d 4.29 .
10 Cu 4c 20 S 8d 2.27 .
10 Cu 4c 21 S 4c 5.98 .
10 Cu 4c 22 S 4c 4.29 .
10 Cu 4c 23 S 4c 6.68 .
10 Cu 4c 24 S 4c 2.34 .
11 Cu 4c 12 Cu 4c 3.94 .
11 Cu 4c 13 S 8d 5.98 .
11 Cu 4c 14 S 8d 4.29 .
11 Cu 4c 15 S 8d 3.76 .
11 Cu 4c 16 S 8d 3.20 .
11 Cu 4c 17 S 8d 5.98 .
11 Cu 4c 18 S 8d 3.80 .
11 Cu 4c 19 S 8d 2.34 .
11 Cu 4c 20 S 8d 6.68 .
11 Cu 4c 21 S 4c 3.20 .
11 Cu 4c 22 S 4c 2.34 .
11 Cu 4c 23 S 4c 2.27 .
11 Cu 4c 24 S 4c 4.29 .
12 Cu 4c 13 S 8d 4.29 .
12 Cu 4c 14 S 8d 5.98 .
12 Cu 4c 15 S 8d 2.27 .
12 Cu 4c 16 S 8d 2.34 .
12 Cu 4c 17 S 8d 4.29 .
12 Cu 4c 18 S 8d 6.68 .
12 Cu 4c 19 S 8d 3.20 .
12 Cu 4c 20 S 8d 3.80 .
12 Cu 4c 21 S 4c 2.34 .
12 Cu 4c 22 S 4c 3.20 .
12 Cu 4c 23 S 4c 3.76 .
12 Cu 4c 24 S 4c 5.98 .
13 S 8d 14 S 8d 4.68 .
13 S 8d 15 S 8d 5.24 .
13 S 8d 16 S 8d 5.62 .
13 S 8d 17 S 8d 2.07 .
13 S 8d 18 S 8d 3.61 .
13 S 8d 19 S 8d 4.78 .
13 S 8d 20 S 8d 2.16 .
13 S 8d 21 S 4c 6.36 .
13 S 8d 22 S 4c 5.21 .
13 S 8d 23 S 4c 5.53 .
13 S 8d 24 S 4c 3.60 .
14 S 8d 15 S 8d 5.53 .
14 S 8d 16 S 8d 5.21 .
14 S 8d 17 S 8d 3.60 .
14 S 8d 18 S 8d 2.16 .
14 S 8d 19 S 8d 6.36 .
14 S 8d 20 S 8d 3.61 .
14 S 8d 21 S 4c 4.78 .
14 S 8d 22 S 4c 5.62 .
14 S 8d 23 S 4c 5.24 .
14 S 8d 24 S 4c 2.07 .
15 S 8d 16 S 8d 3.61 .
15 S 8d 17 S 8d 5.24 .
15 S 8d 18 S 8d 6.36 .
15 S 8d 19 S 8d 2.16 .
15 S 8d 20 S 8d 4.89 .
15 S 8d 21 S 4c 3.61 .
15 S 8d 22 S 4c 2.16 .
15 S 8d 23 S 4c 4.73 .
15 S 8d 24 S 4c 5.53 .
16 S 8d 17 S 8d 6.36 .
16 S 8d 18 S 8d 5.24 .
16 S 8d 19 S 8d 3.60 .
16 S 8d 20 S 8d 5.53 .
16 S 8d 21 S 4c 2.07 .
16 S 8d 22 S 4c 4.68 .
16 S 8d 23 S 4c 2.16 .
16 S 8d 24 S 4c 4.78 .
17 S 8d 18 S 8d 3.61 .
17 S 8d 19 S 8d 5.21 .
17 S 8d 20 S 8d 2.16 .
17 S 8d 21 S 4c 5.62 .
17 S 8d 22 S 4c 4.78 .
17 S 8d 23 S 4c 5.53 .
17 S 8d 24 S 4c 4.68 .
18 S 8d 19 S 8d 5.53 .
18 S 8d 20 S 8d 4.73 .
18 S 8d 21 S 4c 5.24 .
18 S 8d 22 S 4c 5.53 .
18 S 8d 23 S 4c 4.89 .
18 S 8d 24 S 4c 2.16 .
19 S 8d 20 S 8d 5.24 .
19 S 8d 21 S 4c 4.68 .
19 S 8d 22 S 4c 2.07 .
19 S 8d 23 S 4c 3.61 .
19 S 8d 24 S 4c 5.62 .
20 S 8d 21 S 4c 5.53 .
20 S 8d 22 S 4c 5.24 .
20 S 8d 23 S 4c 6.36 .
20 S 8d 24 S 4c 3.61 .
21 S 4c 22 S 4c 3.60 .
21 S 4c 23 S 4c 2.16 .
21 S 4c 24 S 4c 5.21 .
22 S 4c 23 S 4c 3.61 .
22 S 4c 24 S 4c 6.36 .
23 S 4c 24 S 4c 5.24 .
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-605485
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