Material:

Fe4Cu2S7

ID:

MMD-2388

Explore database:

Compounds with the same formula: Fe4Cu2S7 (1 entry 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

51

Hermann-Mauguin

Pmma

Hall

-P 2a 2a

Point group

mmm

Structure data:

Normalized formula

Fe4Cu2S7

The number of formula units per unit cell

2

The total number of atoms per unit cell

26

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

5.1204

b (Å)

8.2759

c (Å)

11.7076

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

496.122

Density (g/cm3)

3.849

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-221.2 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: Fe4Cu2S7

1 entry 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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8l 0.000405 0.346938 0.272401 -0.00 . .
2 Fe 8l 0.500405 0.653062 0.727599 -0.00 . .
3 Fe 8l 0.999595 0.346938 0.727599 -0.00 . .
4 Fe 8l 0.499595 0.653062 0.272401 -0.00 . .
5 Fe 8l 0.999595 0.653062 0.727599 -0.00 . .
6 Fe 8l 0.499595 0.346938 0.272401 -0.00 . .
7 Fe 8l 0.000405 0.653062 0.272401 -0.00 . .
8 Fe 8l 0.500405 0.346938 0.727599 -0.00 . .
9 Cu 4i 0.989244 0.000000 0.227442 -0.00 . .
10 Cu 4i 0.489244 0.000000 0.772558 -0.00 . .
11 Cu 4i 0.010756 0.000000 0.772558 -0.00 . .
12 Cu 4i 0.510756 0.000000 0.227442 -0.00 . .
13 S 4k 0.250000 0.214705 0.161973 0.00 . .
14 S 4k 0.750000 0.785295 0.838027 0.00 . .
15 S 4k 0.750000 0.214705 0.838027 0.00 . .
16 S 4k 0.250000 0.785295 0.161973 0.00 . .
17 S 2f 0.250000 0.500000 0.832220 -0.00 . .
18 S 2f 0.750000 0.500000 0.167780 -0.00 . .
19 S 2e 0.250000 0.000000 0.945238 -0.00 . .
20 S 2e 0.750000 0.000000 0.054762 -0.00 . .
21 S 4k 0.250000 0.191280 0.633976 0.00 . .
22 S 4k 0.750000 0.808720 0.366024 0.00 . .
23 S 4k 0.750000 0.191280 0.366024 0.00 . .
24 S 4k 0.250000 0.808720 0.633976 0.00 . .
25 S 2f 0.250000 0.500000 0.378546 -0.00 . .
26 S 2f 0.750000 0.500000 0.621454 -0.00 . .
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 8l 2 Fe 8l 6.43 .
1 Fe 8l 3 Fe 8l 5.33 .
1 Fe 8l 4 Fe 8l 3.60 .
1 Fe 8l 5 Fe 8l 5.90 .
1 Fe 8l 6 Fe 8l 2.56 .
1 Fe 8l 7 Fe 8l 2.53 .
1 Fe 8l 8 Fe 8l 5.91 .
1 Fe 8l 9 Cu 4i 2.92 .
1 Fe 8l 10 Cu 4i 6.98 .
1 Fe 8l 11 Cu 4i 6.52 .
1 Fe 8l 12 Cu 4i 3.85 .
1 Fe 8l 13 S 4k 2.12 .
1 Fe 8l 14 S 4k 6.38 .
1 Fe 8l 15 S 4k 5.36 .
1 Fe 8l 16 S 4k 4.06 .
1 Fe 8l 17 S 2f 5.46 .
1 Fe 8l 18 S 2f 2.18 .
1 Fe 8l 19 S 2e 4.95 .
1 Fe 8l 20 S 2e 4.05 .
1 Fe 8l 21 S 4k 4.61 .
1 Fe 8l 22 S 4k 4.18 .
1 Fe 8l 23 S 4k 2.12 .
1 Fe 8l 24 S 4k 5.84 .
1 Fe 8l 25 S 2f 2.19 .
1 Fe 8l 26 S 2f 4.47 .
2 Fe 8l 3 Fe 8l 3.60 .
2 Fe 8l 4 Fe 8l 5.33 .
2 Fe 8l 5 Fe 8l 2.56 .
2 Fe 8l 6 Fe 8l 5.90 .
2 Fe 8l 7 Fe 8l 5.91 .
2 Fe 8l 8 Fe 8l 2.53 .
2 Fe 8l 9 Cu 4i 6.98 .
2 Fe 8l 10 Cu 4i 2.92 .
2 Fe 8l 11 Cu 4i 3.85 .
2 Fe 8l 12 Cu 4i 6.52 .
2 Fe 8l 13 S 4k 6.38 .
2 Fe 8l 14 S 4k 2.12 .
2 Fe 8l 15 S 4k 4.06 .
2 Fe 8l 16 S 4k 5.36 .
2 Fe 8l 17 S 2f 2.18 .
2 Fe 8l 18 S 2f 5.46 .
2 Fe 8l 19 S 2e 4.05 .
2 Fe 8l 20 S 2e 4.95 .
2 Fe 8l 21 S 4k 4.18 .
2 Fe 8l 22 S 4k 4.61 .
2 Fe 8l 23 S 4k 5.84 .
2 Fe 8l 24 S 4k 2.12 .
2 Fe 8l 25 S 2f 4.47 .
2 Fe 8l 26 S 2f 2.19 .
3 Fe 8l 4 Fe 8l 6.43 .
3 Fe 8l 5 Fe 8l 2.53 .
3 Fe 8l 6 Fe 8l 5.91 .
3 Fe 8l 7 Fe 8l 5.90 .
3 Fe 8l 8 Fe 8l 2.56 .
3 Fe 8l 9 Cu 4i 6.52 .
3 Fe 8l 10 Cu 4i 3.85 .
3 Fe 8l 11 Cu 4i 2.92 .
3 Fe 8l 12 Cu 4i 6.98 .
3 Fe 8l 13 S 4k 5.36 .
3 Fe 8l 14 S 4k 4.06 .
3 Fe 8l 15 S 4k 2.12 .
3 Fe 8l 16 S 4k 6.38 .
3 Fe 8l 17 S 2f 2.18 .
3 Fe 8l 18 S 2f 5.46 .
3 Fe 8l 19 S 2e 4.05 .
3 Fe 8l 20 S 2e 4.95 .
3 Fe 8l 21 S 4k 2.12 .
3 Fe 8l 22 S 4k 5.84 .
3 Fe 8l 23 S 4k 4.61 .
3 Fe 8l 24 S 4k 4.18 .
3 Fe 8l 25 S 2f 4.47 .
3 Fe 8l 26 S 2f 2.19 .
4 Fe 8l 5 Fe 8l 5.91 .
4 Fe 8l 6 Fe 8l 2.53 .
4 Fe 8l 7 Fe 8l 2.56 .
4 Fe 8l 8 Fe 8l 5.90 .
4 Fe 8l 9 Cu 4i 3.85 .
4 Fe 8l 10 Cu 4i 6.52 .
4 Fe 8l 11 Cu 4i 6.98 .
4 Fe 8l 12 Cu 4i 2.92 .
4 Fe 8l 13 S 4k 4.06 .
4 Fe 8l 14 S 4k 5.36 .
4 Fe 8l 15 S 4k 6.38 .
4 Fe 8l 16 S 4k 2.12 .
4 Fe 8l 17 S 2f 5.46 .
4 Fe 8l 18 S 2f 2.18 .
4 Fe 8l 19 S 2e 4.95 .
4 Fe 8l 20 S 2e 4.05 .
4 Fe 8l 21 S 4k 5.84 .
4 Fe 8l 22 S 4k 2.12 .
4 Fe 8l 23 S 4k 4.18 .
4 Fe 8l 24 S 4k 4.61 .
4 Fe 8l 25 S 2f 2.19 .
4 Fe 8l 26 S 2f 4.47 .
5 Fe 8l 6 Fe 8l 6.43 .
5 Fe 8l 7 Fe 8l 5.33 .
5 Fe 8l 8 Fe 8l 3.60 .
5 Fe 8l 9 Cu 4i 6.52 .
5 Fe 8l 10 Cu 4i 3.85 .
5 Fe 8l 11 Cu 4i 2.92 .
5 Fe 8l 12 Cu 4i 6.98 .
5 Fe 8l 13 S 4k 6.38 .
5 Fe 8l 14 S 4k 2.12 .
5 Fe 8l 15 S 4k 4.06 .
5 Fe 8l 16 S 4k 5.36 .
5 Fe 8l 17 S 2f 2.18 .
5 Fe 8l 18 S 2f 5.46 .
5 Fe 8l 19 S 2e 4.05 .
5 Fe 8l 20 S 2e 4.95 .
5 Fe 8l 21 S 4k 4.18 .
5 Fe 8l 22 S 4k 4.61 .
5 Fe 8l 23 S 4k 5.84 .
5 Fe 8l 24 S 4k 2.12 .
5 Fe 8l 25 S 2f 4.47 .
5 Fe 8l 26 S 2f 2.19 .
6 Fe 8l 7 Fe 8l 3.60 .
6 Fe 8l 8 Fe 8l 5.33 .
6 Fe 8l 9 Cu 4i 3.85 .
6 Fe 8l 10 Cu 4i 6.52 .
6 Fe 8l 11 Cu 4i 6.98 .
6 Fe 8l 12 Cu 4i 2.92 .
6 Fe 8l 13 S 4k 2.12 .
6 Fe 8l 14 S 4k 6.38 .
6 Fe 8l 15 S 4k 5.36 .
6 Fe 8l 16 S 4k 4.06 .
6 Fe 8l 17 S 2f 5.46 .
6 Fe 8l 18 S 2f 2.18 .
6 Fe 8l 19 S 2e 4.95 .
6 Fe 8l 20 S 2e 4.05 .
6 Fe 8l 21 S 4k 4.61 .
6 Fe 8l 22 S 4k 4.18 .
6 Fe 8l 23 S 4k 2.12 .
6 Fe 8l 24 S 4k 5.84 .
6 Fe 8l 25 S 2f 2.19 .
6 Fe 8l 26 S 2f 4.47 .
7 Fe 8l 8 Fe 8l 6.43 .
7 Fe 8l 9 Cu 4i 2.92 .
7 Fe 8l 10 Cu 4i 6.98 .
7 Fe 8l 11 Cu 4i 6.52 .
7 Fe 8l 12 Cu 4i 3.85 .
7 Fe 8l 13 S 4k 4.06 .
7 Fe 8l 14 S 4k 5.36 .
7 Fe 8l 15 S 4k 6.38 .
7 Fe 8l 16 S 4k 2.12 .
7 Fe 8l 17 S 2f 5.46 .
7 Fe 8l 18 S 2f 2.18 .
7 Fe 8l 19 S 2e 4.95 .
7 Fe 8l 20 S 2e 4.05 .
7 Fe 8l 21 S 4k 5.84 .
7 Fe 8l 22 S 4k 2.12 .
7 Fe 8l 23 S 4k 4.18 .
7 Fe 8l 24 S 4k 4.61 .
7 Fe 8l 25 S 2f 2.19 .
7 Fe 8l 26 S 2f 4.47 .
8 Fe 8l 9 Cu 4i 6.98 .
8 Fe 8l 10 Cu 4i 2.92 .
8 Fe 8l 11 Cu 4i 3.85 .
8 Fe 8l 12 Cu 4i 6.52 .
8 Fe 8l 13 S 4k 5.36 .
8 Fe 8l 14 S 4k 4.06 .
8 Fe 8l 15 S 4k 2.12 .
8 Fe 8l 16 S 4k 6.38 .
8 Fe 8l 17 S 2f 2.18 .
8 Fe 8l 18 S 2f 5.46 .
8 Fe 8l 19 S 2e 4.05 .
8 Fe 8l 20 S 2e 4.95 .
8 Fe 8l 21 S 4k 2.12 .
8 Fe 8l 22 S 4k 5.84 .
8 Fe 8l 23 S 4k 4.61 .
8 Fe 8l 24 S 4k 4.18 .
8 Fe 8l 25 S 2f 4.47 .
8 Fe 8l 26 S 2f 2.19 .
9 Cu 4i 10 Cu 4i 5.91 .
9 Cu 4i 11 Cu 4i 5.33 .
9 Cu 4i 12 Cu 4i 2.45 .
9 Cu 4i 13 S 4k 2.35 .
9 Cu 4i 14 S 4k 5.04 .
9 Cu 4i 15 S 4k 5.04 .
9 Cu 4i 16 S 4k 2.35 .
9 Cu 4i 17 S 2f 6.35 .
9 Cu 4i 18 S 2f 4.37 .
9 Cu 4i 19 S 2e 3.56 .
9 Cu 4i 20 S 2e 2.36 .
9 Cu 4i 21 S 4k 5.19 .
9 Cu 4i 22 S 4k 2.58 .
9 Cu 4i 23 S 4k 2.58 .
9 Cu 4i 24 S 4k 5.19 .
9 Cu 4i 25 S 2f 4.69 .
9 Cu 4i 26 S 2f 6.32 .
10 Cu 4i 11 Cu 4i 2.45 .
10 Cu 4i 12 Cu 4i 5.33 .
10 Cu 4i 13 S 4k 5.04 .
10 Cu 4i 14 S 4k 2.35 .
10 Cu 4i 15 S 4k 2.35 .
10 Cu 4i 16 S 4k 5.04 .
10 Cu 4i 17 S 2f 4.37 .
10 Cu 4i 18 S 2f 6.35 .
10 Cu 4i 19 S 2e 2.36 .
10 Cu 4i 20 S 2e 3.56 .
10 Cu 4i 21 S 4k 2.58 .
10 Cu 4i 22 S 4k 5.19 .
10 Cu 4i 23 S 4k 5.19 .
10 Cu 4i 24 S 4k 2.58 .
10 Cu 4i 25 S 2f 6.32 .
10 Cu 4i 26 S 2f 4.69 .
11 Cu 4i 12 Cu 4i 5.91 .
11 Cu 4i 13 S 4k 5.04 .
11 Cu 4i 14 S 4k 2.35 .
11 Cu 4i 15 S 4k 2.35 .
11 Cu 4i 16 S 4k 5.04 .
11 Cu 4i 17 S 2f 4.37 .
11 Cu 4i 18 S 2f 6.35 .
11 Cu 4i 19 S 2e 2.36 .
11 Cu 4i 20 S 2e 3.56 .
11 Cu 4i 21 S 4k 2.58 .
11 Cu 4i 22 S 4k 5.19 .
11 Cu 4i 23 S 4k 5.19 .
11 Cu 4i 24 S 4k 2.58 .
11 Cu 4i 25 S 2f 6.32 .
11 Cu 4i 26 S 2f 4.69 .
12 Cu 4i 13 S 4k 2.35 .
12 Cu 4i 14 S 4k 5.04 .
12 Cu 4i 15 S 4k 5.04 .
12 Cu 4i 16 S 4k 2.35 .
12 Cu 4i 17 S 2f 6.35 .
12 Cu 4i 18 S 2f 4.37 .
12 Cu 4i 19 S 2e 3.56 .
12 Cu 4i 20 S 2e 2.36 .
12 Cu 4i 21 S 4k 5.19 .
12 Cu 4i 22 S 4k 2.58 .
12 Cu 4i 23 S 4k 2.58 .
12 Cu 4i 24 S 4k 5.19 .
12 Cu 4i 25 S 2f 4.69 .
12 Cu 4i 26 S 2f 6.32 .
13 S 4k 14 S 4k 5.79 .
13 S 4k 15 S 4k 4.58 .
13 S 4k 16 S 4k 3.55 .
13 S 4k 17 S 2f 4.53 .
13 S 4k 18 S 2f 3.48 .
13 S 4k 19 S 2e 3.10 .
13 S 4k 20 S 2e 3.36 .
13 S 4k 21 S 4k 5.53 .
13 S 4k 22 S 4k 4.85 .
13 S 4k 23 S 4k 3.51 .
13 S 4k 24 S 4k 6.47 .
13 S 4k 25 S 2f 3.46 .
13 S 4k 26 S 2f 6.41 .
14 S 4k 15 S 4k 3.55 .
14 S 4k 16 S 4k 4.58 .
14 S 4k 17 S 2f 3.48 .
14 S 4k 18 S 2f 4.53 .
14 S 4k 19 S 2e 3.36 .
14 S 4k 20 S 2e 3.10 .
14 S 4k 21 S 4k 4.85 .
14 S 4k 22 S 4k 5.53 .
14 S 4k 23 S 4k 6.47 .
14 S 4k 24 S 4k 3.51 .
14 S 4k 25 S 2f 6.41 .
14 S 4k 26 S 2f 3.46 .
15 S 4k 16 S 4k 5.79 .
15 S 4k 17 S 2f 3.48 .
15 S 4k 18 S 2f 4.53 .
15 S 4k 19 S 2e 3.36 .
15 S 4k 20 S 2e 3.10 .
15 S 4k 21 S 4k 3.51 .
15 S 4k 22 S 4k 6.47 .
15 S 4k 23 S 4k 5.53 .
15 S 4k 24 S 4k 4.85 .
15 S 4k 25 S 2f 6.41 .
15 S 4k 26 S 2f 3.46 .
16 S 4k 17 S 2f 4.53 .
16 S 4k 18 S 2f 3.48 .
16 S 4k 19 S 2e 3.10 .
16 S 4k 20 S 2e 3.36 .
16 S 4k 21 S 4k 6.47 .
16 S 4k 22 S 4k 3.51 .
16 S 4k 23 S 4k 4.85 .
16 S 4k 24 S 4k 5.53 .
16 S 4k 25 S 2f 3.46 .
16 S 4k 26 S 2f 6.41 .
17 S 2f 18 S 2f 4.69 .
17 S 2f 19 S 2e 4.34 .
17 S 2f 20 S 2e 5.52 .
17 S 2f 21 S 4k 3.45 .
17 S 2f 22 S 4k 6.55 .
17 S 2f 23 S 4k 6.55 .
17 S 2f 24 S 4k 3.45 .
17 S 2f 25 S 2f 5.31 .
17 S 2f 26 S 2f 3.56 .
18 S 2f 19 S 2e 5.52 .
18 S 2f 20 S 2e 4.34 .
18 S 2f 21 S 4k 6.55 .
18 S 2f 22 S 4k 3.45 .
18 S 2f 23 S 4k 3.45 .
18 S 2f 24 S 4k 6.55 .
18 S 2f 25 S 2f 3.56 .
18 S 2f 26 S 2f 5.31 .
19 S 2e 20 S 2e 2.86 .
19 S 2e 21 S 4k 3.97 .
19 S 2e 22 S 4k 5.77 .
19 S 2e 23 S 4k 5.77 .
19 S 2e 24 S 4k 3.97 .
19 S 2e 25 S 2f 6.55 .
19 S 2e 26 S 2f 6.17 .
20 S 2e 21 S 4k 5.77 .
20 S 2e 22 S 4k 3.97 .
20 S 2e 23 S 4k 3.97 .
20 S 2e 24 S 4k 5.77 .
20 S 2e 25 S 2f 6.17 .
20 S 2e 26 S 2f 6.55 .
21 S 4k 22 S 4k 5.14 .
21 S 4k 23 S 4k 4.05 .
21 S 4k 24 S 4k 3.17 .
21 S 4k 25 S 2f 3.93 .
21 S 4k 26 S 2f 3.62 .
22 S 4k 23 S 4k 3.17 .
22 S 4k 24 S 4k 4.05 .
22 S 4k 25 S 2f 3.62 .
22 S 4k 26 S 2f 3.93 .
23 S 4k 24 S 4k 5.14 .
23 S 4k 25 S 2f 3.62 .
23 S 4k 26 S 2f 3.93 .
24 S 4k 25 S 2f 3.93 .
24 S 4k 26 S 2f 3.62 .
25 S 2f 26 S 2f 3.83 .
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-540724
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