Material:

ScFe3

ID:

MMD-1090

Explore database:

Compounds with the same formula: ScFe3 (1 entry found)
Compounds with the same elements: Sc-Fe (5 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

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

ScFe3

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.4870

b (Å)

5.4870

c (Å)

4.3520

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

113.470

Density (g/cm3)

6.219

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

22.7 meV/atom

Formation energy above hull

234.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ScFe3

1 entry found

Compounds with the same elements: Sc-Fe

5 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

13.47 μB/cell

Averaged magnetic moment

1.68 μB/atom

Magnetic polarization, Js = μ0Ms

1.38 T (= 1098.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.59 MJ/m3 (= -0.42 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.62

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Sc 2d 0.333333 0.666667 0.750000 -0.16 . .
2 Sc 2d 0.666667 0.333333 0.250000 -0.16 . .
3 Fe 6h 0.148273 0.296546 0.250000 2.33 . .
4 Fe 6h 0.703454 0.851727 0.250000 2.33 . .
5 Fe 6h 0.148273 0.851727 0.250000 2.33 . .
6 Fe 6h 0.851727 0.703454 0.750000 2.33 . .
7 Fe 6h 0.296546 0.148273 0.750000 2.33 . .
8 Fe 6h 0.851727 0.148273 0.750000 2.33 . .
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 Sc 2d 2 Sc 2d 3.84 .
1 Sc 2d 3 Fe 6h 2.80 .
1 Sc 2d 4 Fe 6h 2.80 .
1 Sc 2d 5 Fe 6h 2.80 .
1 Sc 2d 6 Fe 6h 2.75 .
1 Sc 2d 7 Fe 6h 2.75 .
1 Sc 2d 8 Fe 6h 2.75 .
2 Sc 2d 3 Fe 6h 2.75 .
2 Sc 2d 4 Fe 6h 2.75 .
2 Sc 2d 5 Fe 6h 2.75 .
2 Sc 2d 6 Fe 6h 2.80 .
2 Sc 2d 7 Fe 6h 2.80 .
2 Sc 2d 8 Fe 6h 2.80 .
3 Fe 6h 4 Fe 6h 2.44 .
3 Fe 6h 5 Fe 6h 2.44 .
3 Fe 6h 6 Fe 6h 3.56 .
3 Fe 6h 7 Fe 6h 2.59 .
3 Fe 6h 8 Fe 6h 2.59 .
4 Fe 6h 5 Fe 6h 2.44 .
4 Fe 6h 6 Fe 6h 2.59 .
4 Fe 6h 7 Fe 6h 3.56 .
4 Fe 6h 8 Fe 6h 2.59 .
5 Fe 6h 6 Fe 6h 2.59 .
5 Fe 6h 7 Fe 6h 2.59 .
5 Fe 6h 8 Fe 6h 3.56 .
6 Fe 6h 7 Fe 6h 2.44 .
6 Fe 6h 8 Fe 6h 2.44 .
7 Fe 6h 8 Fe 6h 2.44 .
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) = (14, 14, 14) 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-1186986
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