Material:

ScFe2

ID:

MMD-1071

Explore database:

Compounds with the same formula: ScFe2 (3 entries 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

ScFe2

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.9385

b (Å)

4.9385

c (Å)

8.0895

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

170.858

Density (g/cm3)

6.090

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-260.9 meV/atom

Formation energy above hull

21.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ScFe2

3 entries found

Compounds with the same elements: Sc-Fe

5 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.02 μB/cell

Averaged magnetic moment

0.92 μB/atom

Magnetic polarization, Js = μ0Ms

0.75 T (= 596.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.56 MJ/m3 (= 0.59 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.12

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Sc 4f 0.333333 0.666667 0.437201 -0.40 . .
2 Sc 4f 0.666667 0.333333 0.562799 -0.40 . .
3 Sc 4f 0.666667 0.333333 0.937201 -0.40 . .
4 Sc 4f 0.333333 0.666667 0.062799 -0.40 . .
5 Fe 2a 0.000000 0.000000 0.500000 1.72 . .
6 Fe 2a 0.000000 0.000000 0.000000 1.72 . .
7 Fe 6h 0.832106 0.167894 0.250000 1.76 . .
8 Fe 6h 0.832106 0.664212 0.250000 1.76 . .
9 Fe 6h 0.335788 0.167894 0.250000 1.76 . .
10 Fe 6h 0.167894 0.832106 0.750000 1.76 . .
11 Fe 6h 0.167894 0.335788 0.750000 1.76 . .
12 Fe 6h 0.664212 0.832106 0.750000 1.76 . .
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 4f 2 Sc 4f 3.03 .
1 Sc 4f 3 Sc 4f 4.95 .
1 Sc 4f 4 Sc 4f 3.03 .
1 Sc 4f 5 Fe 2a 2.90 .
1 Sc 4f 6 Fe 2a 4.54 .
1 Sc 4f 7 Fe 6h 2.90 .
1 Sc 4f 8 Fe 6h 2.90 .
1 Sc 4f 9 Fe 6h 2.90 .
1 Sc 4f 10 Fe 6h 2.90 .
1 Sc 4f 11 Fe 6h 2.90 .
1 Sc 4f 12 Fe 6h 2.90 .
2 Sc 4f 3 Sc 4f 3.03 .
2 Sc 4f 4 Sc 4f 4.95 .
2 Sc 4f 5 Fe 2a 2.90 .
2 Sc 4f 6 Fe 2a 4.54 .
2 Sc 4f 7 Fe 6h 2.90 .
2 Sc 4f 8 Fe 6h 2.90 .
2 Sc 4f 9 Fe 6h 2.90 .
2 Sc 4f 10 Fe 6h 2.90 .
2 Sc 4f 11 Fe 6h 2.90 .
2 Sc 4f 12 Fe 6h 2.90 .
3 Sc 4f 4 Sc 4f 3.03 .
3 Sc 4f 5 Fe 2a 4.54 .
3 Sc 4f 6 Fe 2a 2.90 .
3 Sc 4f 7 Fe 6h 2.90 .
3 Sc 4f 8 Fe 6h 2.90 .
3 Sc 4f 9 Fe 6h 2.90 .
3 Sc 4f 10 Fe 6h 2.90 .
3 Sc 4f 11 Fe 6h 2.90 .
3 Sc 4f 12 Fe 6h 2.90 .
4 Sc 4f 5 Fe 2a 4.54 .
4 Sc 4f 6 Fe 2a 2.90 .
4 Sc 4f 7 Fe 6h 2.90 .
4 Sc 4f 8 Fe 6h 2.90 .
4 Sc 4f 9 Fe 6h 2.90 .
4 Sc 4f 10 Fe 6h 2.90 .
4 Sc 4f 11 Fe 6h 2.90 .
4 Sc 4f 12 Fe 6h 2.90 .
5 Fe 2a 6 Fe 2a 4.04 .
5 Fe 2a 7 Fe 6h 2.48 .
5 Fe 2a 8 Fe 6h 2.48 .
5 Fe 2a 9 Fe 6h 2.48 .
5 Fe 2a 10 Fe 6h 2.48 .
5 Fe 2a 11 Fe 6h 2.48 .
5 Fe 2a 12 Fe 6h 2.48 .
6 Fe 2a 7 Fe 6h 2.48 .
6 Fe 2a 8 Fe 6h 2.48 .
6 Fe 2a 9 Fe 6h 2.48 .
6 Fe 2a 10 Fe 6h 2.48 .
6 Fe 2a 11 Fe 6h 2.48 .
6 Fe 2a 12 Fe 6h 2.48 .
7 Fe 6h 8 Fe 6h 2.45 .
7 Fe 6h 9 Fe 6h 2.45 .
7 Fe 6h 10 Fe 6h 4.94 .
7 Fe 6h 11 Fe 6h 4.29 .
7 Fe 6h 12 Fe 6h 4.29 .
8 Fe 6h 9 Fe 6h 2.45 .
8 Fe 6h 10 Fe 6h 4.29 .
8 Fe 6h 11 Fe 6h 4.94 .
8 Fe 6h 12 Fe 6h 4.29 .
9 Fe 6h 10 Fe 6h 4.29 .
9 Fe 6h 11 Fe 6h 4.29 .
9 Fe 6h 12 Fe 6h 4.94 .
10 Fe 6h 11 Fe 6h 2.45 .
10 Fe 6h 12 Fe 6h 2.45 .
11 Fe 6h 12 Fe 6h 2.45 .
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) = (14, 14, 8) 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-1095443
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