Material:

Fe3S

ID:

MMD-769

Explore database:

Compounds with the same formula: Fe3S (16 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

monoclinic

Space group number

10

Hermann-Mauguin

P2/m

Hall

-P 2y

Point group

2/m

Structure data:

Normalized formula

Fe3S

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

8

Structure search

AGA search

Lattice parameters:

a (Å)

8.3130

b (Å)

3.0450

c (Å)

8.8770

α (deg.)

90.000

β (deg.)

66.097

γ (deg.)

90.000

Volume (Å3)

205.432

Density (g/cm3)

6.454

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-132.1 meV/atom

Formation energy above hull

122.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3S

16 entries found

Compounds with the same elements: Fe-S

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

29.16 μB/cell

Averaged magnetic moment

1.82 μB/atom

Magnetic polarization, Js = μ0Ms

1.65 T (= 1313.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.14 MJ/m3 (= 0.19 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.81 MJ/m3 (= -1.04 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.96 MJ/m3 (= -1.23 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.26

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2m 0.181100 0.000000 0.875870 2.53 . .
2 Fe 2m 0.818900 0.000000 0.124130 2.53 . .
3 Fe 2n 0.290890 0.500000 0.613650 2.43 . .
4 Fe 2n 0.709110 0.500000 0.386350 2.43 . .
5 Fe 2m 0.512410 0.000000 0.638580 2.20 . .
6 Fe 2m 0.487590 0.000000 0.361420 2.20 . .
7 Fe 2n 0.927090 0.500000 0.886830 2.22 . .
8 Fe 2n 0.072910 0.500000 0.113170 2.22 . .
9 Fe 2m 0.682730 0.000000 0.869290 2.38 . .
10 Fe 2m 0.317270 0.000000 0.130710 2.38 . .
11 Fe 2n 0.416760 0.500000 0.888810 2.59 . .
12 Fe 2n 0.583240 0.500000 0.111190 2.59 . .
13 S 2n 0.701850 0.500000 0.663380 0.01 . .
14 S 2n 0.298150 0.500000 0.336620 0.01 . .
15 S 2m 0.048920 0.000000 0.683570 0.02 . .
16 S 2m 0.951080 0.000000 0.316430 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 2m 2 Fe 2m 2.92 .
1 Fe 2m 3 Fe 2n 2.62 .
1 Fe 2m 4 Fe 2n 4.88 .
1 Fe 2m 5 Fe 2m 2.71 .
1 Fe 2m 6 Fe 2m 4.23 .
1 Fe 2m 7 Fe 2n 2.57 .
1 Fe 2m 8 Fe 2n 2.46 .
1 Fe 2m 9 Fe 2m 4.15 .
1 Fe 2m 10 Fe 2m 2.91 .
1 Fe 2m 11 Fe 2n 2.52 .
1 Fe 2m 12 Fe 2n 4.79 .
1 Fe 2m 13 S 2n 4.24 .
1 Fe 2m 14 S 2n 4.73 .
1 Fe 2m 15 S 2m 2.38 .
1 Fe 2m 16 S 2m 3.59 .
2 Fe 2m 3 Fe 2n 4.88 .
2 Fe 2m 4 Fe 2n 2.62 .
2 Fe 2m 5 Fe 2m 4.23 .
2 Fe 2m 6 Fe 2m 2.71 .
2 Fe 2m 7 Fe 2n 2.46 .
2 Fe 2m 8 Fe 2n 2.57 .
2 Fe 2m 9 Fe 2m 2.91 .
2 Fe 2m 10 Fe 2m 4.15 .
2 Fe 2m 11 Fe 2n 4.79 .
2 Fe 2m 12 Fe 2n 2.52 .
2 Fe 2m 13 S 2n 4.73 .
2 Fe 2m 14 S 2n 4.24 .
2 Fe 2m 15 S 2m 3.59 .
2 Fe 2m 16 S 2m 2.38 .
3 Fe 2n 4 Fe 2n 3.24 .
3 Fe 2n 5 Fe 2m 2.47 .
3 Fe 2n 6 Fe 2m 2.65 .
3 Fe 2n 7 Fe 2n 3.01 .
3 Fe 2n 8 Fe 2n 4.05 .
3 Fe 2n 9 Fe 2m 4.87 .
3 Fe 2n 10 Fe 2m 4.47 .
3 Fe 2n 11 Fe 2n 3.02 .
3 Fe 2n 12 Fe 2n 4.13 .
3 Fe 2n 13 S 2n 3.62 .
3 Fe 2n 14 S 2n 2.44 .
3 Fe 2n 15 S 2m 2.40 .
3 Fe 2n 16 S 2m 4.83 .
4 Fe 2n 5 Fe 2m 2.65 .
4 Fe 2n 6 Fe 2m 2.47 .
4 Fe 2n 7 Fe 2n 4.05 .
4 Fe 2n 8 Fe 2n 3.01 .
4 Fe 2n 9 Fe 2m 4.47 .
4 Fe 2n 10 Fe 2m 4.87 .
4 Fe 2n 11 Fe 2n 4.13 .
4 Fe 2n 12 Fe 2n 3.02 .
4 Fe 2n 13 S 2n 2.44 .
4 Fe 2n 14 S 2n 3.62 .
4 Fe 2n 15 S 2m 4.83 .
4 Fe 2n 16 S 2m 2.40 .
5 Fe 2m 6 Fe 2m 2.55 .
5 Fe 2m 7 Fe 2n 4.71 .
5 Fe 2m 8 Fe 2n 4.58 .
5 Fe 2m 9 Fe 2m 2.92 .
5 Fe 2m 10 Fe 2m 4.00 .
5 Fe 2m 11 Fe 2n 2.54 .
5 Fe 2m 12 Fe 2n 4.72 .
5 Fe 2m 13 S 2n 2.26 .
5 Fe 2m 14 S 2n 4.07 .
5 Fe 2m 15 S 2m 3.71 .
5 Fe 2m 16 S 2m 3.61 .
6 Fe 2m 7 Fe 2n 4.58 .
6 Fe 2m 8 Fe 2n 4.71 .
6 Fe 2m 9 Fe 2m 4.00 .
6 Fe 2m 10 Fe 2m 2.92 .
6 Fe 2m 11 Fe 2n 4.72 .
6 Fe 2m 12 Fe 2n 2.54 .
6 Fe 2m 13 S 2n 4.07 .
6 Fe 2m 14 S 2n 2.26 .
6 Fe 2m 15 S 2m 3.61 .
6 Fe 2m 16 S 2m 3.71 .
7 Fe 2n 8 Fe 2n 2.73 .
7 Fe 2n 9 Fe 2m 2.59 .
7 Fe 2n 10 Fe 2m 4.82 .
7 Fe 2n 11 Fe 2n 4.08 .
7 Fe 2n 12 Fe 2n 2.74 .
7 Fe 2n 13 S 2n 3.23 .
7 Fe 2n 14 S 2n 4.60 .
7 Fe 2n 15 S 2m 2.26 .
7 Fe 2n 16 S 2m 4.19 .
8 Fe 2n 9 Fe 2m 4.82 .
8 Fe 2n 10 Fe 2m 2.59 .
8 Fe 2n 11 Fe 2n 2.74 .
8 Fe 2n 12 Fe 2n 4.08 .
8 Fe 2n 13 S 2n 4.60 .
8 Fe 2n 14 S 2n 3.23 .
8 Fe 2n 15 S 2m 4.19 .
8 Fe 2n 16 S 2m 2.26 .
9 Fe 2m 10 Fe 2m 2.98 .
9 Fe 2m 11 Fe 2n 2.63 .
9 Fe 2m 12 Fe 2n 2.48 .
9 Fe 2m 13 S 2n 2.33 .
9 Fe 2m 14 S 2n 4.36 .
9 Fe 2m 15 S 2m 2.81 .
9 Fe 2m 16 S 2m 4.49 .
10 Fe 2m 11 Fe 2n 2.48 .
10 Fe 2m 12 Fe 2n 2.63 .
10 Fe 2m 13 S 2n 4.36 .
10 Fe 2m 14 S 2n 2.33 .
10 Fe 2m 15 S 2m 4.49 .
10 Fe 2m 16 S 2m 2.81 .
11 Fe 2n 12 Fe 2n 2.83 .
11 Fe 2n 13 S 2n 2.40 .
11 Fe 2n 14 S 2n 3.69 .
11 Fe 2n 15 S 2m 4.42 .
11 Fe 2n 16 S 2m 4.45 .
12 Fe 2n 13 S 2n 3.69 .
12 Fe 2n 14 S 2n 2.40 .
12 Fe 2n 15 S 2m 4.45 .
12 Fe 2n 16 S 2m 4.42 .
13 S 2n 14 S 2n 4.62 .
13 S 2n 15 S 2m 3.33 .
13 S 2n 16 S 2m 3.31 .
14 S 2n 15 S 2m 3.31 .
14 S 2n 16 S 2m 3.33 .
15 S 2m 16 S 2m 3.66 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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) = (6, 18, 6) 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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: