Material:

Fe3S

ID:

MMD-760

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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

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

3

Structure search

AGA search

Lattice parameters:

a (Å)

4.9910

b (Å)

7.0380

c (Å)

5.3700

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

188.630

Density (g/cm3)

7.028

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-95.2 meV/atom

Formation energy above hull

159.2 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

27.03 μB/cell

Averaged magnetic moment

1.69 μB/atom

Magnetic polarization, Js = μ0Ms

1.67 T (= 1328.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.30 MJ/m3 (= -0.36 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.05 MJ/m3 (= -0.06 meV/cell)

Magnetic anisotropy constant, Kb-a

0.25 MJ/m3 (= 0.29 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.37

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4c 0.972090 0.250000 0.791210 2.09 . .
2 Fe 4c 0.027910 0.750000 0.208790 2.09 . .
3 Fe 4c 0.527910 0.750000 0.291210 2.09 . .
4 Fe 4c 0.472090 0.250000 0.708790 2.09 . .
5 Fe 8d 0.265480 0.448200 0.091450 2.32 . .
6 Fe 8d 0.734520 0.551800 0.908550 2.32 . .
7 Fe 8d 0.234520 0.551800 0.591450 2.32 . .
8 Fe 8d 0.765480 0.448200 0.408550 2.32 . .
9 Fe 8d 0.734520 0.948200 0.908550 2.32 . .
10 Fe 8d 0.265480 0.051800 0.091450 2.32 . .
11 Fe 8d 0.765480 0.051800 0.408550 2.32 . .
12 Fe 8d 0.234520 0.948200 0.591450 2.32 . .
13 S 4c 0.160730 0.250000 0.416880 0.00 . .
14 S 4c 0.839270 0.750000 0.583120 0.00 . .
15 S 4c 0.339270 0.750000 0.916880 0.00 . .
16 S 4c 0.660730 0.250000 0.083120 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 4c 2 Fe 4c 4.18 .
1 Fe 4c 3 Fe 4c 4.95 .
1 Fe 4c 4 Fe 4c 2.53 .
1 Fe 4c 5 Fe 8d 2.59 .
1 Fe 4c 6 Fe 8d 2.51 .
1 Fe 4c 7 Fe 8d 2.72 .
1 Fe 4c 8 Fe 8d 2.69 .
1 Fe 4c 9 Fe 8d 2.51 .
1 Fe 4c 10 Fe 8d 2.59 .
1 Fe 4c 11 Fe 8d 2.69 .
1 Fe 4c 12 Fe 8d 2.72 .
1 Fe 4c 13 S 4c 2.22 .
1 Fe 4c 14 S 4c 3.75 .
1 Fe 4c 15 S 4c 4.02 .
1 Fe 4c 16 S 4c 2.21 .
2 Fe 4c 3 Fe 4c 2.53 .
2 Fe 4c 4 Fe 4c 4.95 .
2 Fe 4c 5 Fe 8d 2.51 .
2 Fe 4c 6 Fe 8d 2.59 .
2 Fe 4c 7 Fe 8d 2.69 .
2 Fe 4c 8 Fe 8d 2.72 .
2 Fe 4c 9 Fe 8d 2.59 .
2 Fe 4c 10 Fe 8d 2.51 .
2 Fe 4c 11 Fe 8d 2.72 .
2 Fe 4c 12 Fe 8d 2.69 .
2 Fe 4c 13 S 4c 3.75 .
2 Fe 4c 14 S 4c 2.22 .
2 Fe 4c 15 S 4c 2.21 .
2 Fe 4c 16 S 4c 4.02 .
3 Fe 4c 4 Fe 4c 4.18 .
3 Fe 4c 5 Fe 8d 2.72 .
3 Fe 4c 6 Fe 8d 2.69 .
3 Fe 4c 7 Fe 8d 2.59 .
3 Fe 4c 8 Fe 8d 2.51 .
3 Fe 4c 9 Fe 8d 2.69 .
3 Fe 4c 10 Fe 8d 2.72 .
3 Fe 4c 11 Fe 8d 2.51 .
3 Fe 4c 12 Fe 8d 2.59 .
3 Fe 4c 13 S 4c 4.02 .
3 Fe 4c 14 S 4c 2.21 .
3 Fe 4c 15 S 4c 2.22 .
3 Fe 4c 16 S 4c 3.75 .
4 Fe 4c 5 Fe 8d 2.69 .
4 Fe 4c 6 Fe 8d 2.72 .
4 Fe 4c 7 Fe 8d 2.51 .
4 Fe 4c 8 Fe 8d 2.59 .
4 Fe 4c 9 Fe 8d 2.72 .
4 Fe 4c 10 Fe 8d 2.69 .
4 Fe 4c 11 Fe 8d 2.59 .
4 Fe 4c 12 Fe 8d 2.51 .
4 Fe 4c 13 S 4c 2.21 .
4 Fe 4c 14 S 4c 4.02 .
4 Fe 4c 15 S 4c 3.75 .
4 Fe 4c 16 S 4c 2.22 .
5 Fe 8d 6 Fe 8d 2.64 .
5 Fe 8d 7 Fe 8d 2.79 .
5 Fe 8d 8 Fe 8d 3.02 .
5 Fe 8d 9 Fe 8d 4.34 .
5 Fe 8d 10 Fe 8d 2.79 .
5 Fe 8d 11 Fe 8d 4.11 .
5 Fe 8d 12 Fe 8d 4.43 .
5 Fe 8d 13 S 4c 2.30 .
5 Fe 8d 14 S 4c 4.00 .
5 Fe 8d 15 S 4c 2.35 .
5 Fe 8d 16 S 4c 2.42 .
6 Fe 8d 7 Fe 8d 3.02 .
6 Fe 8d 8 Fe 8d 2.79 .
6 Fe 8d 9 Fe 8d 2.79 .
6 Fe 8d 10 Fe 8d 4.34 .
6 Fe 8d 11 Fe 8d 4.43 .
6 Fe 8d 12 Fe 8d 4.11 .
6 Fe 8d 13 S 4c 4.00 .
6 Fe 8d 14 S 4c 2.30 .
6 Fe 8d 15 S 4c 2.42 .
6 Fe 8d 16 S 4c 2.35 .
7 Fe 8d 8 Fe 8d 2.64 .
7 Fe 8d 9 Fe 8d 4.11 .
7 Fe 8d 10 Fe 8d 4.43 .
7 Fe 8d 11 Fe 8d 4.34 .
7 Fe 8d 12 Fe 8d 2.79 .
7 Fe 8d 13 S 4c 2.35 .
7 Fe 8d 14 S 4c 2.42 .
7 Fe 8d 15 S 4c 2.30 .
7 Fe 8d 16 S 4c 4.00 .
8 Fe 8d 9 Fe 8d 4.43 .
8 Fe 8d 10 Fe 8d 4.11 .
8 Fe 8d 11 Fe 8d 2.79 .
8 Fe 8d 12 Fe 8d 4.34 .
8 Fe 8d 13 S 4c 2.42 .
8 Fe 8d 14 S 4c 2.35 .
8 Fe 8d 15 S 4c 4.00 .
8 Fe 8d 16 S 4c 2.30 .
9 Fe 8d 10 Fe 8d 2.64 .
9 Fe 8d 11 Fe 8d 2.79 .
9 Fe 8d 12 Fe 8d 3.02 .
9 Fe 8d 13 S 4c 4.00 .
9 Fe 8d 14 S 4c 2.30 .
9 Fe 8d 15 S 4c 2.42 .
9 Fe 8d 16 S 4c 2.35 .
10 Fe 8d 11 Fe 8d 3.02 .
10 Fe 8d 12 Fe 8d 2.79 .
10 Fe 8d 13 S 4c 2.30 .
10 Fe 8d 14 S 4c 4.00 .
10 Fe 8d 15 S 4c 2.35 .
10 Fe 8d 16 S 4c 2.42 .
11 Fe 8d 12 Fe 8d 2.64 .
11 Fe 8d 13 S 4c 2.42 .
11 Fe 8d 14 S 4c 2.35 .
11 Fe 8d 15 S 4c 4.00 .
11 Fe 8d 16 S 4c 2.30 .
12 Fe 8d 13 S 4c 2.35 .
12 Fe 8d 14 S 4c 2.42 .
12 Fe 8d 15 S 4c 2.30 .
12 Fe 8d 16 S 4c 4.00 .
13 S 4c 14 S 4c 3.97 .
13 S 4c 15 S 4c 4.52 .
13 S 4c 16 S 4c 3.07 .
14 S 4c 15 S 4c 3.07 .
14 S 4c 16 S 4c 4.52 .
15 S 4c 16 S 4c 3.97 .
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) = (12, 8, 12) 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

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