Material:

Fe3S

ID:

MMD-759

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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

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)

8.5290

b (Å)

5.5670

c (Å)

4.1630

α (deg.)

90.069

β (deg.)

103.454

γ (deg.)

86.665

Volume (Å3)

191.898

Density (g/cm3)

6.909

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-72.3 meV/atom

Formation energy above hull

182.1 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

23.10 μB/cell

Averaged magnetic moment

1.44 μB/atom

Magnetic polarization, Js = μ0Ms

1.40 T (= 1114.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.28 MJ/m3 (= -1.53 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.21 MJ/m3 (= -1.44 meV/cell)

Magnetic anisotropy constant, Kb-a

0.07 MJ/m3 (= 0.09 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.90

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2i 0.890760 0.008310 0.687950 2.24 . .
2 Fe 2i 0.109240 0.991690 0.312050 2.24 . .
3 Fe 2i 0.598340 0.437840 0.799940 1.07 . .
4 Fe 2i 0.401660 0.562160 0.200060 1.07 . .
5 Fe 2i 0.103730 0.488730 0.294350 2.23 . .
6 Fe 2i 0.896270 0.511270 0.705650 2.23 . .
7 Fe 2i 0.410350 0.869180 0.704400 1.45 . .
8 Fe 2i 0.589650 0.130820 0.295600 1.45 . .
9 Fe 2i 0.872900 0.257650 0.187500 2.15 . .
10 Fe 2i 0.127100 0.742350 0.812500 2.15 . .
11 Fe 2i 0.858430 0.763690 0.179940 2.32 . .
12 Fe 2i 0.141570 0.236310 0.820060 2.32 . .
13 S 2i 0.657150 0.026740 0.832410 -0.02 . .
14 S 2i 0.342850 0.973260 0.167590 -0.02 . .
15 S 2i 0.330840 0.483290 0.670380 -0.03 . .
16 S 2i 0.669160 0.516710 0.329620 -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 2i 2 Fe 2i 2.70 .
1 Fe 2i 3 Fe 2i 3.46 .
1 Fe 2i 4 Fe 2i 4.91 .
1 Fe 2i 5 Fe 2i 3.89 .
1 Fe 2i 6 Fe 2i 2.77 .
1 Fe 2i 7 Fe 2i 4.23 .
1 Fe 2i 8 Fe 2i 2.75 .
1 Fe 2i 9 Fe 2i 2.47 .
1 Fe 2i 10 Fe 2i 2.39 .
1 Fe 2i 11 Fe 2i 2.48 .
1 Fe 2i 12 Fe 2i 2.50 .
1 Fe 2i 13 S 2i 2.21 .
1 Fe 2i 14 S 2i 3.90 .
1 Fe 2i 15 S 2i 4.64 .
1 Fe 2i 16 S 2i 3.45 .
2 Fe 2i 3 Fe 2i 4.91 .
2 Fe 2i 4 Fe 2i 3.46 .
2 Fe 2i 5 Fe 2i 2.77 .
2 Fe 2i 6 Fe 2i 3.89 .
2 Fe 2i 7 Fe 2i 2.75 .
2 Fe 2i 8 Fe 2i 4.23 .
2 Fe 2i 9 Fe 2i 2.39 .
2 Fe 2i 10 Fe 2i 2.47 .
2 Fe 2i 11 Fe 2i 2.50 .
2 Fe 2i 12 Fe 2i 2.48 .
2 Fe 2i 13 S 2i 3.90 .
2 Fe 2i 14 S 2i 2.21 .
2 Fe 2i 15 S 2i 3.45 .
2 Fe 2i 16 S 2i 4.64 .
3 Fe 2i 4 Fe 2i 2.69 .
3 Fe 2i 5 Fe 2i 4.25 .
3 Fe 2i 6 Fe 2i 2.71 .
3 Fe 2i 7 Fe 2i 2.78 .
3 Fe 2i 8 Fe 2i 2.70 .
3 Fe 2i 9 Fe 2i 2.66 .
3 Fe 2i 10 Fe 2i 4.28 .
3 Fe 2i 11 Fe 2i 3.09 .
3 Fe 2i 12 Fe 2i 4.14 .
3 Fe 2i 13 S 2i 2.31 .
3 Fe 2i 14 S 2i 4.00 .
3 Fe 2i 15 S 2i 2.22 .
3 Fe 2i 16 S 2i 2.20 .
4 Fe 2i 5 Fe 2i 2.71 .
4 Fe 2i 6 Fe 2i 4.25 .
4 Fe 2i 7 Fe 2i 2.70 .
4 Fe 2i 8 Fe 2i 2.78 .
4 Fe 2i 9 Fe 2i 4.28 .
4 Fe 2i 10 Fe 2i 2.66 .
4 Fe 2i 11 Fe 2i 4.14 .
4 Fe 2i 12 Fe 2i 3.09 .
4 Fe 2i 13 S 2i 4.00 .
4 Fe 2i 14 S 2i 2.31 .
4 Fe 2i 15 S 2i 2.20 .
4 Fe 2i 16 S 2i 2.22 .
5 Fe 2i 6 Fe 2i 2.67 .
5 Fe 2i 7 Fe 2i 3.58 .
5 Fe 2i 8 Fe 2i 4.49 .
5 Fe 2i 9 Fe 2i 2.37 .
5 Fe 2i 10 Fe 2i 2.51 .
5 Fe 2i 11 Fe 2i 2.47 .
5 Fe 2i 12 Fe 2i 2.49 .
5 Fe 2i 13 S 2i 4.74 .
5 Fe 2i 14 S 2i 3.53 .
5 Fe 2i 15 S 2i 2.19 .
5 Fe 2i 16 S 2i 3.74 .
6 Fe 2i 7 Fe 2i 4.49 .
6 Fe 2i 8 Fe 2i 3.58 .
6 Fe 2i 9 Fe 2i 2.51 .
6 Fe 2i 10 Fe 2i 2.37 .
6 Fe 2i 11 Fe 2i 2.49 .
6 Fe 2i 12 Fe 2i 2.47 .
6 Fe 2i 13 S 2i 3.53 .
6 Fe 2i 14 S 2i 4.74 .
6 Fe 2i 15 S 2i 3.74 .
6 Fe 2i 16 S 2i 2.19 .
7 Fe 2i 8 Fe 2i 2.97 .
7 Fe 2i 9 Fe 2i 4.64 .
7 Fe 2i 10 Fe 2i 2.69 .
7 Fe 2i 11 Fe 2i 3.88 .
7 Fe 2i 12 Fe 2i 3.10 .
7 Fe 2i 13 S 2i 2.28 .
7 Fe 2i 14 S 2i 2.20 .
7 Fe 2i 15 S 2i 2.28 .
7 Fe 2i 16 S 2i 3.50 .
8 Fe 2i 9 Fe 2i 2.69 .
8 Fe 2i 10 Fe 2i 4.64 .
8 Fe 2i 11 Fe 2i 3.10 .
8 Fe 2i 12 Fe 2i 3.88 .
8 Fe 2i 13 S 2i 2.20 .
8 Fe 2i 14 S 2i 2.28 .
8 Fe 2i 15 S 2i 3.50 .
8 Fe 2i 16 S 2i 2.28 .
9 Fe 2i 10 Fe 2i 4.03 .
9 Fe 2i 11 Fe 2i 2.76 .
9 Fe 2i 12 Fe 2i 3.03 .
9 Fe 2i 13 S 2i 2.50 .
9 Fe 2i 14 S 2i 4.24 .
9 Fe 2i 15 S 2i 4.22 .
9 Fe 2i 16 S 2i 2.37 .
10 Fe 2i 11 Fe 2i 3.03 .
10 Fe 2i 12 Fe 2i 2.76 .
10 Fe 2i 13 S 2i 4.24 .
10 Fe 2i 14 S 2i 2.50 .
10 Fe 2i 15 S 2i 2.37 .
10 Fe 2i 16 S 2i 4.22 .
11 Fe 2i 12 Fe 2i 4.18 .
11 Fe 2i 13 S 2i 2.40 .
11 Fe 2i 14 S 2i 4.37 .
11 Fe 2i 15 S 2i 4.28 .
11 Fe 2i 16 S 2i 2.37 .
12 Fe 2i 13 S 2i 4.37 .
12 Fe 2i 14 S 2i 2.40 .
12 Fe 2i 15 S 2i 2.37 .
12 Fe 2i 16 S 2i 4.28 .
13 S 2i 14 S 2i 3.33 .
13 S 2i 15 S 2i 3.60 .
13 S 2i 16 S 2i 3.41 .
14 S 2i 15 S 2i 3.41 .
14 S 2i 16 S 2i 3.60 .
15 S 2i 16 S 2i 3.50 .
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) = (1, 1, 1) 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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