Material:

Fe3Se4

ID:

MMD-1235

Explore database:

Compounds with the same formula: Fe3Se4 (3 entries found)
Compounds with the same elements: Fe-Se (15 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

trigonal

Space group number

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

Fe3Se4

The number of formula units per unit cell

1

The total number of atoms per unit cell

7

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.5157

b (Å)

3.5157

c (Å)

11.7408

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

125.675

Density (g/cm3)

6.387

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-138.2 meV/atom

Formation energy above hull

167.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3Se4

3 entries found

Compounds with the same elements: Fe-Se

15 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.39 μB/cell

Averaged magnetic moment

0.77 μB/atom

Magnetic polarization, Js = μ0Ms

0.50 T (= 397.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

5.20 MJ/m3 (= 4.08 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

5.13

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 1b 0.000000 0.000000 0.500000 2.63 . .
2 Fe 2c 0.000000 0.000000 0.749509 1.25 . .
3 Fe 2c 0.000000 0.000000 0.250491 1.25 . .
4 Se 2d 0.666667 0.333333 0.628172 0.05 . .
5 Se 2d 0.333333 0.666667 0.371828 0.05 . .
6 Se 2d 0.666667 0.333333 0.142391 -0.01 . .
7 Se 2d 0.333333 0.666667 0.857609 -0.01 . .
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 1b 2 Fe 2c 2.93 .
1 Fe 1b 3 Fe 2c 2.93 .
1 Fe 1b 4 Se 2d 2.53 .
1 Fe 1b 5 Se 2d 2.53 .
1 Fe 1b 6 Se 2d 4.66 .
1 Fe 1b 7 Se 2d 4.66 .
2 Fe 2c 3 Fe 2c 5.86 .
2 Fe 2c 4 Se 2d 2.48 .
2 Fe 2c 5 Se 2d 4.88 .
2 Fe 2c 6 Se 2d 5.04 .
2 Fe 2c 7 Se 2d 2.39 .
3 Fe 2c 4 Se 2d 4.88 .
3 Fe 2c 5 Se 2d 2.48 .
3 Fe 2c 6 Se 2d 2.39 .
3 Fe 2c 7 Se 2d 5.04 .
4 Se 2d 5 Se 2d 3.63 .
4 Se 2d 6 Se 2d 5.70 .
4 Se 2d 7 Se 2d 3.37 .
5 Se 2d 6 Se 2d 3.37 .
5 Se 2d 7 Se 2d 5.70 .
6 Se 2d 7 Se 2d 3.91 .
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) = (20, 20, 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

Materials Project: mp-569240
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