Material:

Fe2CuS3

ID:

MMD-2401

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)

6.2136

b (Å)

10.6067

c (Å)

6.5355

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

430.724

Density (g/cm3)

4.186

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-63.3 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

23.27 μB/cell

Averaged magnetic moment

0.97 μB/atom

Magnetic polarization, Js = μ0Ms

0.63 T (= 501.3 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 0.452159 0.910385 0.094321 2.59 . .
2 Fe 8d 0.952159 0.589615 0.094321 2.59 . .
3 Fe 8d 0.047841 0.410385 0.905679 2.59 . .
4 Fe 8d 0.047841 0.410385 0.594321 2.59 . .
5 Fe 8d 0.952159 0.589615 0.405679 2.59 . .
6 Fe 8d 0.547841 0.089615 0.905679 2.59 . .
7 Fe 8d 0.452159 0.910385 0.405679 2.59 . .
8 Fe 8d 0.547841 0.089615 0.594321 2.59 . .
9 Cu 4c 0.047883 0.933264 0.750000 0.04 . .
10 Cu 4c 0.452117 0.433264 0.250000 0.04 . .
11 Cu 4c 0.952117 0.066736 0.250000 0.04 . .
12 Cu 4c 0.547883 0.566736 0.750000 0.04 . .
13 S 8d 0.597874 0.602374 0.080700 -0.01 . .
14 S 8d 0.902126 0.102374 0.580700 -0.01 . .
15 S 8d 0.588462 0.106466 0.250000 0.06 . .
16 S 8d 0.411538 0.893534 0.750000 0.06 . .
17 S 8d 0.097874 0.897626 0.419300 -0.01 . .
18 S 8d 0.402126 0.397626 0.919300 -0.01 . .
19 S 8d 0.402126 0.397626 0.580700 -0.01 . .
20 S 8d 0.597874 0.602374 0.419300 -0.01 . .
21 S 4c 0.097874 0.897626 0.080700 -0.01 . .
22 S 4c 0.902126 0.102374 0.919300 -0.01 . .
23 S 4c 0.088462 0.393534 0.250000 0.06 . .
24 S 4c 0.911538 0.606466 0.750000 0.06 . .
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 4.61 .
1 Fe 8d 3 Fe 8d 6.00 .
1 Fe 8d 4 Fe 8d 6.72 .
1 Fe 8d 5 Fe 8d 5.04 .
1 Fe 8d 6 Fe 8d 2.34 .
1 Fe 8d 7 Fe 8d 2.03 .
1 Fe 8d 8 Fe 8d 3.83 .
1 Fe 8d 9 Cu 4c 3.38 .
1 Fe 8d 10 Cu 4c 5.16 .
1 Fe 8d 11 Cu 4c 3.67 .
1 Fe 8d 12 Cu 4c 4.32 .
1 Fe 8d 13 S 8d 3.39 .
1 Fe 8d 14 S 8d 4.70 .
1 Fe 8d 15 S 8d 2.47 .
1 Fe 8d 16 S 8d 2.27 .
1 Fe 8d 17 S 8d 3.06 .
1 Fe 8d 18 S 8d 5.30 .
1 Fe 8d 19 S 8d 6.08 .
1 Fe 8d 20 S 8d 4.00 .
1 Fe 8d 21 S 4c 2.21 .
1 Fe 8d 22 S 4c 3.64 .
1 Fe 8d 23 S 4c 5.69 .
1 Fe 8d 24 S 4c 4.86 .
2 Fe 8d 3 Fe 8d 2.34 .
2 Fe 8d 4 Fe 8d 3.83 .
2 Fe 8d 5 Fe 8d 2.03 .
2 Fe 8d 6 Fe 8d 6.00 .
2 Fe 8d 7 Fe 8d 5.04 .
2 Fe 8d 8 Fe 8d 6.72 .
2 Fe 8d 9 Cu 4c 4.32 .
2 Fe 8d 10 Cu 4c 3.67 .
2 Fe 8d 11 Cu 4c 5.16 .
2 Fe 8d 12 Cu 4c 3.38 .
2 Fe 8d 13 S 8d 2.21 .
2 Fe 8d 14 S 8d 6.08 .
2 Fe 8d 15 S 8d 5.69 .
2 Fe 8d 16 S 8d 4.86 .
2 Fe 8d 17 S 8d 4.00 .
2 Fe 8d 18 S 8d 3.64 .
2 Fe 8d 19 S 8d 4.70 .
2 Fe 8d 20 S 8d 3.06 .
2 Fe 8d 21 S 4c 3.39 .
2 Fe 8d 22 S 4c 5.30 .
2 Fe 8d 23 S 4c 2.47 .
2 Fe 8d 24 S 4c 2.27 .
3 Fe 8d 4 Fe 8d 2.03 .
3 Fe 8d 5 Fe 8d 3.83 .
3 Fe 8d 6 Fe 8d 4.61 .
3 Fe 8d 7 Fe 8d 6.72 .
3 Fe 8d 8 Fe 8d 5.04 .
3 Fe 8d 9 Cu 4c 5.16 .
3 Fe 8d 10 Cu 4c 3.38 .
3 Fe 8d 11 Cu 4c 4.32 .
3 Fe 8d 12 Cu 4c 3.67 .
3 Fe 8d 13 S 8d 3.64 .
3 Fe 8d 14 S 8d 4.00 .
3 Fe 8d 15 S 8d 4.86 .
3 Fe 8d 16 S 8d 5.69 .
3 Fe 8d 17 S 8d 6.08 .
3 Fe 8d 18 S 8d 2.21 .
3 Fe 8d 19 S 8d 3.06 .
3 Fe 8d 20 S 8d 4.70 .
3 Fe 8d 21 S 4c 5.30 .
3 Fe 8d 22 S 4c 3.39 .
3 Fe 8d 23 S 4c 2.27 .
3 Fe 8d 24 S 4c 2.47 .
4 Fe 8d 5 Fe 8d 2.34 .
4 Fe 8d 6 Fe 8d 5.04 .
4 Fe 8d 7 Fe 8d 6.00 .
4 Fe 8d 8 Fe 8d 4.61 .
4 Fe 8d 9 Cu 4c 5.16 .
4 Fe 8d 10 Cu 4c 3.38 .
4 Fe 8d 11 Cu 4c 4.32 .
4 Fe 8d 12 Cu 4c 3.67 .
4 Fe 8d 13 S 8d 4.70 .
4 Fe 8d 14 S 8d 3.39 .
4 Fe 8d 15 S 8d 4.86 .
4 Fe 8d 16 S 8d 5.69 .
4 Fe 8d 17 S 8d 5.30 .
4 Fe 8d 18 S 8d 3.06 .
4 Fe 8d 19 S 8d 2.21 .
4 Fe 8d 20 S 8d 3.64 .
4 Fe 8d 21 S 4c 6.08 .
4 Fe 8d 22 S 4c 4.00 .
4 Fe 8d 23 S 4c 2.27 .
4 Fe 8d 24 S 4c 2.47 .
5 Fe 8d 6 Fe 8d 6.72 .
5 Fe 8d 7 Fe 8d 4.61 .
5 Fe 8d 8 Fe 8d 6.00 .
5 Fe 8d 9 Cu 4c 4.32 .
5 Fe 8d 10 Cu 4c 3.67 .
5 Fe 8d 11 Cu 4c 5.16 .
5 Fe 8d 12 Cu 4c 3.38 .
5 Fe 8d 13 S 8d 3.06 .
5 Fe 8d 14 S 8d 5.30 .
5 Fe 8d 15 S 8d 5.69 .
5 Fe 8d 16 S 8d 4.86 .
5 Fe 8d 17 S 8d 3.39 .
5 Fe 8d 18 S 8d 4.70 .
5 Fe 8d 19 S 8d 3.64 .
5 Fe 8d 20 S 8d 2.21 .
5 Fe 8d 21 S 4c 4.00 .
5 Fe 8d 22 S 4c 6.08 .
5 Fe 8d 23 S 4c 2.47 .
5 Fe 8d 24 S 4c 2.27 .
6 Fe 8d 7 Fe 8d 3.83 .
6 Fe 8d 8 Fe 8d 2.03 .
6 Fe 8d 9 Cu 4c 3.67 .
6 Fe 8d 10 Cu 4c 4.32 .
6 Fe 8d 11 Cu 4c 3.38 .
6 Fe 8d 12 Cu 4c 5.16 .
6 Fe 8d 13 S 8d 5.30 .
6 Fe 8d 14 S 8d 3.06 .
6 Fe 8d 15 S 8d 2.27 .
6 Fe 8d 16 S 8d 2.47 .
6 Fe 8d 17 S 8d 4.70 .
6 Fe 8d 18 S 8d 3.39 .
6 Fe 8d 19 S 8d 4.00 .
6 Fe 8d 20 S 8d 6.08 .
6 Fe 8d 21 S 4c 3.64 .
6 Fe 8d 22 S 4c 2.21 .
6 Fe 8d 23 S 4c 4.86 .
6 Fe 8d 24 S 4c 5.69 .
7 Fe 8d 8 Fe 8d 2.34 .
7 Fe 8d 9 Cu 4c 3.38 .
7 Fe 8d 10 Cu 4c 5.16 .
7 Fe 8d 11 Cu 4c 3.67 .
7 Fe 8d 12 Cu 4c 4.32 .
7 Fe 8d 13 S 8d 4.00 .
7 Fe 8d 14 S 8d 3.64 .
7 Fe 8d 15 S 8d 2.47 .
7 Fe 8d 16 S 8d 2.27 .
7 Fe 8d 17 S 8d 2.21 .
7 Fe 8d 18 S 8d 6.08 .
7 Fe 8d 19 S 8d 5.30 .
7 Fe 8d 20 S 8d 3.39 .
7 Fe 8d 21 S 4c 3.06 .
7 Fe 8d 22 S 4c 4.70 .
7 Fe 8d 23 S 4c 5.69 .
7 Fe 8d 24 S 4c 4.86 .
8 Fe 8d 9 Cu 4c 3.67 .
8 Fe 8d 10 Cu 4c 4.32 .
8 Fe 8d 11 Cu 4c 3.38 .
8 Fe 8d 12 Cu 4c 5.16 .
8 Fe 8d 13 S 8d 6.08 .
8 Fe 8d 14 S 8d 2.21 .
8 Fe 8d 15 S 8d 2.27 .
8 Fe 8d 16 S 8d 2.47 .
8 Fe 8d 17 S 8d 3.64 .
8 Fe 8d 18 S 8d 4.00 .
8 Fe 8d 19 S 8d 3.39 .
8 Fe 8d 20 S 8d 5.30 .
8 Fe 8d 21 S 4c 4.70 .
8 Fe 8d 22 S 4c 3.06 .
8 Fe 8d 23 S 4c 4.86 .
8 Fe 8d 24 S 4c 5.69 .
9 Cu 4c 10 Cu 4c 6.72 .
9 Cu 4c 11 Cu 4c 3.61 .
9 Cu 4c 12 Cu 4c 4.98 .
9 Cu 4c 13 S 8d 4.98 .
9 Cu 4c 14 S 8d 2.29 .
9 Cu 4c 15 S 8d 4.71 .
9 Cu 4c 16 S 8d 2.30 .
9 Cu 4c 17 S 8d 2.22 .
9 Cu 4c 18 S 8d 5.51 .
9 Cu 4c 19 S 8d 5.51 .
9 Cu 4c 20 S 8d 4.98 .
9 Cu 4c 21 S 4c 2.22 .
9 Cu 4c 22 S 4c 2.29 .
9 Cu 4c 23 S 4c 5.88 .
9 Cu 4c 24 S 4c 3.57 .
10 Cu 4c 11 Cu 4c 4.98 .
10 Cu 4c 12 Cu 4c 3.61 .
10 Cu 4c 13 S 8d 2.29 .
10 Cu 4c 14 S 8d 4.98 .
10 Cu 4c 15 S 8d 3.57 .
10 Cu 4c 16 S 8d 5.88 .
10 Cu 4c 17 S 8d 5.51 .
10 Cu 4c 18 S 8d 2.22 .
10 Cu 4c 19 S 8d 2.22 .
10 Cu 4c 20 S 8d 2.29 .
10 Cu 4c 21 S 4c 5.51 .
10 Cu 4c 22 S 4c 4.98 .
10 Cu 4c 23 S 4c 2.30 .
10 Cu 4c 24 S 4c 4.71 .
11 Cu 4c 12 Cu 4c 6.72 .
11 Cu 4c 13 S 8d 5.51 .
11 Cu 4c 14 S 8d 2.22 .
11 Cu 4c 15 S 8d 2.30 .
11 Cu 4c 16 S 8d 4.71 .
11 Cu 4c 17 S 8d 2.29 .
11 Cu 4c 18 S 8d 4.98 .
11 Cu 4c 19 S 8d 4.98 .
11 Cu 4c 20 S 8d 5.51 .
11 Cu 4c 21 S 4c 2.29 .
11 Cu 4c 22 S 4c 2.22 .
11 Cu 4c 23 S 4c 3.57 .
11 Cu 4c 24 S 4c 5.88 .
12 Cu 4c 13 S 8d 2.22 .
12 Cu 4c 14 S 8d 5.51 .
12 Cu 4c 15 S 8d 5.88 .
12 Cu 4c 16 S 8d 3.57 .
12 Cu 4c 17 S 8d 4.98 .
12 Cu 4c 18 S 8d 2.29 .
12 Cu 4c 19 S 8d 2.29 .
12 Cu 4c 20 S 8d 2.22 .
12 Cu 4c 21 S 4c 4.98 .
12 Cu 4c 22 S 4c 5.51 .
12 Cu 4c 23 S 4c 4.71 .
12 Cu 4c 24 S 4c 2.30 .
13 S 8d 14 S 8d 6.51 .
13 S 8d 15 S 8d 5.38 .
13 S 8d 16 S 8d 3.94 .
13 S 8d 17 S 8d 4.94 .
13 S 8d 18 S 8d 2.70 .
13 S 8d 19 S 8d 4.11 .
13 S 8d 20 S 8d 2.21 .
13 S 8d 21 S 4c 4.41 .
13 S 8d 22 S 4c 5.73 .
13 S 8d 23 S 4c 3.93 .
13 S 8d 24 S 4c 2.91 .
14 S 8d 15 S 8d 2.91 .
14 S 8d 16 S 8d 3.93 .
14 S 8d 17 S 8d 2.70 .
14 S 8d 18 S 8d 4.94 .
14 S 8d 19 S 8d 4.41 .
14 S 8d 20 S 8d 5.73 .
14 S 8d 21 S 4c 4.11 .
14 S 8d 22 S 4c 2.21 .
14 S 8d 23 S 4c 3.94 .
14 S 8d 24 S 4c 5.38 .
15 S 8d 16 S 8d 4.12 .
15 S 8d 17 S 8d 3.93 .
15 S 8d 18 S 8d 3.94 .
15 S 8d 19 S 8d 3.94 .
15 S 8d 20 S 8d 5.38 .
15 S 8d 21 S 4c 3.93 .
15 S 8d 22 S 4c 2.91 .
15 S 8d 23 S 4c 4.35 .
15 S 8d 24 S 4c 6.54 .
16 S 8d 17 S 8d 2.91 .
16 S 8d 18 S 8d 5.38 .
16 S 8d 19 S 8d 5.38 .
16 S 8d 20 S 8d 3.94 .
16 S 8d 21 S 4c 2.91 .
16 S 8d 22 S 4c 3.93 .
16 S 8d 23 S 4c 6.54 .
16 S 8d 24 S 4c 4.35 .
17 S 8d 18 S 8d 6.51 .
17 S 8d 19 S 8d 5.73 .
17 S 8d 20 S 8d 4.41 .
17 S 8d 21 S 4c 2.21 .
17 S 8d 22 S 4c 4.11 .
17 S 8d 23 S 4c 5.38 .
17 S 8d 24 S 4c 3.94 .
18 S 8d 19 S 8d 2.21 .
18 S 8d 20 S 8d 4.11 .
18 S 8d 21 S 4c 5.73 .
18 S 8d 22 S 4c 4.41 .
18 S 8d 23 S 4c 2.91 .
18 S 8d 24 S 4c 3.93 .
19 S 8d 20 S 8d 2.70 .
19 S 8d 21 S 4c 6.51 .
19 S 8d 22 S 4c 4.94 .
19 S 8d 23 S 4c 2.91 .
19 S 8d 24 S 4c 3.93 .
20 S 8d 21 S 4c 4.94 .
20 S 8d 22 S 4c 6.51 .
20 S 8d 23 S 4c 3.93 .
20 S 8d 24 S 4c 2.91 .
21 S 4c 22 S 4c 2.70 .
21 S 4c 23 S 4c 5.38 .
21 S 4c 24 S 4c 3.94 .
22 S 4c 23 S 4c 3.94 .
22 S 4c 24 S 4c 5.38 .
23 S 4c 24 S 4c 4.12 .
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-603934
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