Material:

Fe2SeS

ID:

MMD-2246

Explore database:

Compounds with the same formula: Fe2SeS (1 entry found)
Compounds with the same elements: Fe-Se-S (2 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

187

Hermann-Mauguin

P-6m2

Hall

P -6 2

Point group

-6m2

Structure data:

Normalized formula

Fe2SeS

The number of formula units per unit cell

1

The total number of atoms per unit cell

4

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.4154

b (Å)

3.4154

c (Å)

5.6586

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

57.162

Density (g/cm3)

6.470

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-113.4 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: Fe2SeS

1 entry found

Compounds with the same elements: Fe-Se-S

2 entries found

Binary compounds in Fe-Se system

15 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in Se-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.84 μB/cell

Averaged magnetic moment

0.96 μB/atom

Magnetic polarization, Js = μ0Ms

0.78 T (= 620.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.50 MJ/m3 (= 0.54 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.75

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2i 0.000000 0.000000 0.269495 1.86 . .
2 Fe 2i 0.000000 0.000000 0.730505 1.86 . .
3 Se 1a 0.333333 0.666667 0.000000 -0.01 . .
4 S 1d 0.666667 0.333333 0.500000 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 2i 2 Fe 2i 2.61 .
1 Fe 2i 3 Se 1a 2.49 .
1 Fe 2i 4 S 1d 2.36 .
2 Fe 2i 3 Se 1a 2.49 .
2 Fe 2i 4 S 1d 2.36 .
3 Se 1a 4 S 1d 3.45 .
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) = (22, 22, 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

Materials Project: mp-1225163
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