Material:

FeS

ID:

MMD-1210

Explore database:

Compounds with the same formula: FeS (7 entries found)
Compounds with the same elements: Fe-S (45 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

hexagonal

Space group number

190

Hermann-Mauguin

P-62c

Hall

P -6c -2c

Point group

-6m2

Structure data:

Normalized formula

FeS

The number of formula units per unit cell

12

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)

5.8959

b (Å)

5.8959

c (Å)

11.4205

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

343.813

Density (g/cm3)

5.095

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-218.8 meV/atom

Formation energy above hull

290.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeS

7 entries found

Compounds with the same elements: Fe-S

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

27.10 μB/cell

Averaged magnetic moment

1.13 μB/atom

Magnetic polarization, Js = μ0Ms

0.92 T (= 732.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.52 MJ/m3 (= -3.25 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.51

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 12i 0.605772 0.678281 0.121026 2.12 . .
2 Fe 12i 0.678281 0.605772 0.878974 2.12 . .
3 Fe 12i 0.072509 0.394228 0.121026 2.12 . .
4 Fe 12i 0.321719 0.927491 0.121026 2.12 . .
5 Fe 12i 0.678281 0.605772 0.621026 2.12 . .
6 Fe 12i 0.927491 0.321719 0.621026 2.12 . .
7 Fe 12i 0.321719 0.927491 0.378974 2.12 . .
8 Fe 12i 0.072509 0.394228 0.378974 2.12 . .
9 Fe 12i 0.927491 0.321719 0.878974 2.12 . .
10 Fe 12i 0.394228 0.072509 0.621026 2.12 . .
11 Fe 12i 0.605772 0.678281 0.378974 2.12 . .
12 Fe 12i 0.394228 0.072509 0.878974 2.12 . .
13 S 6h 0.662494 0.001715 0.750000 0.03 . .
14 S 6h 0.666667 0.333333 0.474629 0.02 . .
15 S 6h 0.333333 0.666667 0.974629 0.02 . .
16 S 6h 0.339221 0.337506 0.750000 0.03 . .
17 S 6h 0.998285 0.660779 0.750000 0.03 . .
18 S 6h 0.337506 0.339221 0.250000 0.03 . .
19 S 4f 0.000000 0.000000 0.500000 0.03 . .
20 S 4f 0.666667 0.333333 0.025371 0.02 . .
21 S 4f 0.333333 0.666667 0.525371 0.02 . .
22 S 4f 0.660779 0.998285 0.250000 0.03 . .
23 S 2a 0.000000 0.000000 0.000000 0.03 . .
24 S 2a 0.001715 0.662494 0.250000 0.03 . .
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 12i 2 Fe 12i 2.86 .
1 Fe 12i 3 Fe 12i 2.72 .
1 Fe 12i 4 Fe 12i 2.72 .
1 Fe 12i 5 Fe 12i 5.76 .
1 Fe 12i 6 Fe 12i 6.59 .
1 Fe 12i 7 Fe 12i 4.01 .
1 Fe 12i 8 Fe 12i 4.01 .
1 Fe 12i 9 Fe 12i 4.29 .
1 Fe 12i 10 Fe 12i 6.52 .
1 Fe 12i 11 Fe 12i 2.95 .
1 Fe 12i 12 Fe 12i 4.18 .
1 Fe 12i 13 S 6h 4.59 .
1 Fe 12i 14 S 6h 4.62 .
1 Fe 12i 15 S 6h 2.30 .
1 Fe 12i 16 S 6h 4.62 .
1 Fe 12i 17 S 6h 4.85 .
1 Fe 12i 18 S 6h 2.35 .
1 Fe 12i 19 S 4f 4.83 .
1 Fe 12i 20 S 4f 2.49 .
1 Fe 12i 21 S 4f 4.88 .
1 Fe 12i 22 S 4f 2.29 .
1 Fe 12i 23 S 2a 2.55 .
1 Fe 12i 24 S 2a 2.80 .
2 Fe 12i 3 Fe 12i 4.18 .
2 Fe 12i 4 Fe 12i 4.29 .
2 Fe 12i 5 Fe 12i 2.95 .
2 Fe 12i 6 Fe 12i 4.01 .
2 Fe 12i 7 Fe 12i 6.59 .
2 Fe 12i 8 Fe 12i 6.52 .
2 Fe 12i 9 Fe 12i 2.72 .
2 Fe 12i 10 Fe 12i 4.01 .
2 Fe 12i 11 Fe 12i 5.76 .
2 Fe 12i 12 Fe 12i 2.72 .
2 Fe 12i 13 S 6h 2.80 .
2 Fe 12i 14 S 6h 4.88 .
2 Fe 12i 15 S 6h 2.49 .
2 Fe 12i 16 S 6h 2.35 .
2 Fe 12i 17 S 6h 2.29 .
2 Fe 12i 18 S 6h 4.62 .
2 Fe 12i 19 S 4f 4.83 .
2 Fe 12i 20 S 4f 2.30 .
2 Fe 12i 21 S 4f 4.62 .
2 Fe 12i 22 S 4f 4.85 .
2 Fe 12i 23 S 2a 2.55 .
2 Fe 12i 24 S 2a 4.59 .
3 Fe 12i 4 Fe 12i 2.72 .
3 Fe 12i 5 Fe 12i 6.52 .
3 Fe 12i 6 Fe 12i 5.76 .
3 Fe 12i 7 Fe 12i 4.01 .
3 Fe 12i 8 Fe 12i 2.95 .
3 Fe 12i 9 Fe 12i 2.86 .
3 Fe 12i 10 Fe 12i 6.59 .
3 Fe 12i 11 Fe 12i 4.01 .
3 Fe 12i 12 Fe 12i 4.29 .
3 Fe 12i 13 S 6h 4.85 .
3 Fe 12i 14 S 6h 4.62 .
3 Fe 12i 15 S 6h 2.30 .
3 Fe 12i 16 S 6h 4.59 .
3 Fe 12i 17 S 6h 4.62 .
3 Fe 12i 18 S 6h 2.29 .
3 Fe 12i 19 S 4f 4.83 .
3 Fe 12i 20 S 4f 2.49 .
3 Fe 12i 21 S 4f 4.88 .
3 Fe 12i 22 S 4f 2.80 .
3 Fe 12i 23 S 2a 2.55 .
3 Fe 12i 24 S 2a 2.35 .
4 Fe 12i 5 Fe 12i 6.59 .
4 Fe 12i 6 Fe 12i 6.52 .
4 Fe 12i 7 Fe 12i 2.95 .
4 Fe 12i 8 Fe 12i 4.01 .
4 Fe 12i 9 Fe 12i 4.18 .
4 Fe 12i 10 Fe 12i 5.76 .
4 Fe 12i 11 Fe 12i 4.01 .
4 Fe 12i 12 Fe 12i 2.86 .
4 Fe 12i 13 S 6h 4.62 .
4 Fe 12i 14 S 6h 4.62 .
4 Fe 12i 15 S 6h 2.30 .
4 Fe 12i 16 S 6h 4.85 .
4 Fe 12i 17 S 6h 4.59 .
4 Fe 12i 18 S 6h 2.80 .
4 Fe 12i 19 S 4f 4.83 .
4 Fe 12i 20 S 4f 2.49 .
4 Fe 12i 21 S 4f 4.88 .
4 Fe 12i 22 S 4f 2.35 .
4 Fe 12i 23 S 2a 2.55 .
4 Fe 12i 24 S 2a 2.29 .
5 Fe 12i 6 Fe 12i 2.72 .
5 Fe 12i 7 Fe 12i 4.29 .
5 Fe 12i 8 Fe 12i 4.18 .
5 Fe 12i 9 Fe 12i 4.01 .
5 Fe 12i 10 Fe 12i 2.72 .
5 Fe 12i 11 Fe 12i 2.86 .
5 Fe 12i 12 Fe 12i 4.01 .
5 Fe 12i 13 S 6h 2.80 .
5 Fe 12i 14 S 6h 2.30 .
5 Fe 12i 15 S 6h 4.62 .
5 Fe 12i 16 S 6h 2.35 .
5 Fe 12i 17 S 6h 2.29 .
5 Fe 12i 18 S 6h 4.62 .
5 Fe 12i 19 S 4f 2.55 .
5 Fe 12i 20 S 4f 4.88 .
5 Fe 12i 21 S 4f 2.49 .
5 Fe 12i 22 S 4f 4.85 .
5 Fe 12i 23 S 2a 4.83 .
5 Fe 12i 24 S 2a 4.59 .
6 Fe 12i 7 Fe 12i 4.18 .
6 Fe 12i 8 Fe 12i 2.86 .
6 Fe 12i 9 Fe 12i 2.95 .
6 Fe 12i 10 Fe 12i 2.72 .
6 Fe 12i 11 Fe 12i 4.29 .
6 Fe 12i 12 Fe 12i 4.01 .
6 Fe 12i 13 S 6h 2.29 .
6 Fe 12i 14 S 6h 2.30 .
6 Fe 12i 15 S 6h 4.62 .
6 Fe 12i 16 S 6h 2.80 .
6 Fe 12i 17 S 6h 2.35 .
6 Fe 12i 18 S 6h 4.85 .
6 Fe 12i 19 S 4f 2.55 .
6 Fe 12i 20 S 4f 4.88 .
6 Fe 12i 21 S 4f 2.49 .
6 Fe 12i 22 S 4f 4.59 .
6 Fe 12i 23 S 2a 4.83 .
6 Fe 12i 24 S 2a 4.62 .
7 Fe 12i 8 Fe 12i 2.72 .
7 Fe 12i 9 Fe 12i 6.52 .
7 Fe 12i 10 Fe 12i 2.86 .
7 Fe 12i 11 Fe 12i 2.72 .
7 Fe 12i 12 Fe 12i 5.76 .
7 Fe 12i 13 S 6h 4.62 .
7 Fe 12i 14 S 6h 2.49 .
7 Fe 12i 15 S 6h 4.88 .
7 Fe 12i 16 S 6h 4.85 .
7 Fe 12i 17 S 6h 4.59 .
7 Fe 12i 18 S 6h 2.80 .
7 Fe 12i 19 S 4f 2.55 .
7 Fe 12i 20 S 4f 4.62 .
7 Fe 12i 21 S 4f 2.30 .
7 Fe 12i 22 S 4f 2.35 .
7 Fe 12i 23 S 2a 4.83 .
7 Fe 12i 24 S 2a 2.29 .
8 Fe 12i 9 Fe 12i 5.76 .
8 Fe 12i 10 Fe 12i 4.29 .
8 Fe 12i 11 Fe 12i 2.72 .
8 Fe 12i 12 Fe 12i 6.59 .
8 Fe 12i 13 S 6h 4.85 .
8 Fe 12i 14 S 6h 2.49 .
8 Fe 12i 15 S 6h 4.88 .
8 Fe 12i 16 S 6h 4.59 .
8 Fe 12i 17 S 6h 4.62 .
8 Fe 12i 18 S 6h 2.29 .
8 Fe 12i 19 S 4f 2.55 .
8 Fe 12i 20 S 4f 4.62 .
8 Fe 12i 21 S 4f 2.30 .
8 Fe 12i 22 S 4f 2.80 .
8 Fe 12i 23 S 2a 4.83 .
8 Fe 12i 24 S 2a 2.35 .
9 Fe 12i 10 Fe 12i 4.01 .
9 Fe 12i 11 Fe 12i 6.59 .
9 Fe 12i 12 Fe 12i 2.72 .
9 Fe 12i 13 S 6h 2.29 .
9 Fe 12i 14 S 6h 4.88 .
9 Fe 12i 15 S 6h 2.49 .
9 Fe 12i 16 S 6h 2.80 .
9 Fe 12i 17 S 6h 2.35 .
9 Fe 12i 18 S 6h 4.85 .
9 Fe 12i 19 S 4f 4.83 .
9 Fe 12i 20 S 4f 2.30 .
9 Fe 12i 21 S 4f 4.62 .
9 Fe 12i 22 S 4f 4.59 .
9 Fe 12i 23 S 2a 2.55 .
9 Fe 12i 24 S 2a 4.62 .
10 Fe 12i 11 Fe 12i 4.18 .
10 Fe 12i 12 Fe 12i 2.95 .
10 Fe 12i 13 S 6h 2.35 .
10 Fe 12i 14 S 6h 2.30 .
10 Fe 12i 15 S 6h 4.62 .
10 Fe 12i 16 S 6h 2.29 .
10 Fe 12i 17 S 6h 2.80 .
10 Fe 12i 18 S 6h 4.59 .
10 Fe 12i 19 S 4f 2.55 .
10 Fe 12i 20 S 4f 4.88 .
10 Fe 12i 21 S 4f 2.49 .
10 Fe 12i 22 S 4f 4.62 .
10 Fe 12i 23 S 2a 4.83 .
10 Fe 12i 24 S 2a 4.85 .
11 Fe 12i 12 Fe 12i 6.52 .
11 Fe 12i 13 S 6h 4.59 .
11 Fe 12i 14 S 6h 2.49 .
11 Fe 12i 15 S 6h 4.88 .
11 Fe 12i 16 S 6h 4.62 .
11 Fe 12i 17 S 6h 4.85 .
11 Fe 12i 18 S 6h 2.35 .
11 Fe 12i 19 S 4f 2.55 .
11 Fe 12i 20 S 4f 4.62 .
11 Fe 12i 21 S 4f 2.30 .
11 Fe 12i 22 S 4f 2.29 .
11 Fe 12i 23 S 2a 4.83 .
11 Fe 12i 24 S 2a 2.80 .
12 Fe 12i 13 S 6h 2.35 .
12 Fe 12i 14 S 6h 4.88 .
12 Fe 12i 15 S 6h 2.49 .
12 Fe 12i 16 S 6h 2.29 .
12 Fe 12i 17 S 6h 2.80 .
12 Fe 12i 18 S 6h 4.59 .
12 Fe 12i 19 S 4f 4.83 .
12 Fe 12i 20 S 4f 2.30 .
12 Fe 12i 21 S 4f 4.62 .
12 Fe 12i 22 S 4f 4.62 .
12 Fe 12i 23 S 2a 2.55 .
12 Fe 12i 24 S 2a 4.85 .
13 S 6h 14 S 6h 3.70 .
13 S 6h 15 S 6h 3.23 .
13 S 6h 16 S 6h 3.37 .
13 S 6h 17 S 6h 3.37 .
13 S 6h 18 S 6h 6.64 .
13 S 6h 19 S 4f 3.48 .
13 S 6h 20 S 4f 3.70 .
13 S 6h 21 S 4f 3.23 .
13 S 6h 22 S 4f 5.71 .
13 S 6h 23 S 2a 3.48 .
13 S 6h 24 S 2a 6.63 .
14 S 6h 15 S 6h 6.65 .
14 S 6h 16 S 6h 3.70 .
14 S 6h 17 S 6h 3.70 .
14 S 6h 18 S 6h 3.23 .
14 S 6h 19 S 4f 3.42 .
14 S 6h 20 S 4f 5.13 .
14 S 6h 21 S 4f 3.45 .
14 S 6h 22 S 4f 3.23 .
14 S 6h 23 S 2a 6.40 .
14 S 6h 24 S 2a 3.23 .
15 S 6h 16 S 6h 3.23 .
15 S 6h 17 S 6h 3.23 .
15 S 6h 18 S 6h 3.70 .
15 S 6h 19 S 4f 6.40 .
15 S 6h 20 S 4f 3.45 .
15 S 6h 21 S 4f 5.13 .
15 S 6h 22 S 4f 3.70 .
15 S 6h 23 S 2a 3.42 .
15 S 6h 24 S 2a 3.70 .
16 S 6h 17 S 6h 3.37 .
16 S 6h 18 S 6h 5.71 .
16 S 6h 19 S 4f 3.48 .
16 S 6h 20 S 4f 3.70 .
16 S 6h 21 S 4f 3.23 .
16 S 6h 22 S 4f 6.63 .
16 S 6h 23 S 2a 3.48 .
16 S 6h 24 S 2a 6.64 .
17 S 6h 18 S 6h 6.63 .
17 S 6h 19 S 4f 3.48 .
17 S 6h 20 S 4f 3.70 .
17 S 6h 21 S 4f 3.23 .
17 S 6h 22 S 4f 6.64 .
17 S 6h 23 S 2a 3.48 .
17 S 6h 24 S 2a 5.71 .
18 S 6h 19 S 4f 3.48 .
18 S 6h 20 S 4f 3.23 .
18 S 6h 21 S 4f 3.70 .
18 S 6h 22 S 4f 3.37 .
18 S 6h 23 S 2a 3.48 .
18 S 6h 24 S 2a 3.37 .
19 S 4f 20 S 4f 6.40 .
19 S 4f 21 S 4f 3.42 .
19 S 4f 22 S 4f 3.48 .
19 S 4f 23 S 2a 5.71 .
19 S 4f 24 S 2a 3.48 .
20 S 4f 21 S 4f 6.65 .
20 S 4f 22 S 4f 3.23 .
20 S 4f 23 S 2a 3.42 .
20 S 4f 24 S 2a 3.23 .
21 S 4f 22 S 4f 3.70 .
21 S 4f 23 S 2a 6.40 .
21 S 4f 24 S 2a 3.70 .
22 S 4f 23 S 2a 3.48 .
22 S 4f 24 S 2a 3.37 .
23 S 2a 24 S 2a 3.48 .
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) = (10, 10, 4) 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-2779
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