Material:

Sc2Co

ID:

MMD-1411

Explore database:

Compounds with the same formula: Sc2Co (1 entry found)
Compounds with the same elements: Sc-Co (4 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

tetragonal

Space group number

140

Hermann-Mauguin

I4/mcm

Hall

-I 4 2c

Point group

4/mmm

Structure data:

Normalized formula

Sc2Co

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

2

Structure search

MP


Lattice parameters:

a (Å)

6.3002

b (Å)

6.3002

c (Å)

5.6406

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

223.890

Density (g/cm3)

4.416

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-249.2 meV/atom

Formation energy above hull

8.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Sc2Co

1 entry found

Compounds with the same elements: Sc-Co

4 entries found


Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)

LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ


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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Sc 8h 0.822172 0.322172 0.000000 0.00 . .
2 Sc 8h 0.677828 0.822172 0.000000 0.00 . .
3 Sc 8h 0.677828 0.177828 0.500000 0.00 . .
4 Sc 8h 0.822172 0.677828 0.500000 0.00 . .
5 Sc 8h 0.322172 0.822172 0.500000 0.00 . .
6 Sc 8h 0.177828 0.322172 0.500000 0.00 . .
7 Sc 8h 0.177828 0.677828 0.000000 0.00 . .
8 Sc 8h 0.322172 0.177828 0.000000 0.00 . .
9 Co 4a 0.000000 0.000000 0.250000 -0.00 . .
10 Co 4a 0.000000 0.000000 0.750000 -0.00 . .
11 Co 4a 0.500000 0.500000 0.750000 -0.00 . .
12 Co 4a 0.500000 0.500000 0.250000 -0.00 . .
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.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Sc 8h 2 Sc 8h 3.28 .
1 Sc 8h 3 Sc 8h 3.10 .
1 Sc 8h 4 Sc 8h 3.60 .
1 Sc 8h 5 Sc 8h 5.27 .
1 Sc 8h 6 Sc 8h 3.60 .
1 Sc 8h 7 Sc 8h 3.17 .
1 Sc 8h 8 Sc 8h 3.28 .
1 Sc 8h 9 Co 4a 2.71 .
1 Sc 8h 10 Co 4a 2.71 .
1 Sc 8h 11 Co 4a 2.71 .
1 Sc 8h 12 Co 4a 2.71 .
2 Sc 8h 3 Sc 8h 3.60 .
2 Sc 8h 4 Sc 8h 3.10 .
2 Sc 8h 5 Sc 8h 3.60 .
2 Sc 8h 6 Sc 8h 5.27 .
2 Sc 8h 7 Sc 8h 3.28 .
2 Sc 8h 8 Sc 8h 3.17 .
2 Sc 8h 9 Co 4a 2.71 .
2 Sc 8h 10 Co 4a 2.71 .
2 Sc 8h 11 Co 4a 2.71 .
2 Sc 8h 12 Co 4a 2.71 .
3 Sc 8h 4 Sc 8h 3.28 .
3 Sc 8h 5 Sc 8h 3.17 .
3 Sc 8h 6 Sc 8h 3.28 .
3 Sc 8h 7 Sc 8h 5.27 .
3 Sc 8h 8 Sc 8h 3.60 .
3 Sc 8h 9 Co 4a 2.71 .
3 Sc 8h 10 Co 4a 2.71 .
3 Sc 8h 11 Co 4a 2.71 .
3 Sc 8h 12 Co 4a 2.71 .
4 Sc 8h 5 Sc 8h 3.28 .
4 Sc 8h 6 Sc 8h 3.17 .
4 Sc 8h 7 Sc 8h 3.60 .
4 Sc 8h 8 Sc 8h 5.27 .
4 Sc 8h 9 Co 4a 2.71 .
4 Sc 8h 10 Co 4a 2.71 .
4 Sc 8h 11 Co 4a 2.71 .
4 Sc 8h 12 Co 4a 2.71 .
5 Sc 8h 6 Sc 8h 3.28 .
5 Sc 8h 7 Sc 8h 3.10 .
5 Sc 8h 8 Sc 8h 3.60 .
5 Sc 8h 9 Co 4a 2.71 .
5 Sc 8h 10 Co 4a 2.71 .
5 Sc 8h 11 Co 4a 2.71 .
5 Sc 8h 12 Co 4a 2.71 .
6 Sc 8h 7 Sc 8h 3.60 .
6 Sc 8h 8 Sc 8h 3.10 .
6 Sc 8h 9 Co 4a 2.71 .
6 Sc 8h 10 Co 4a 2.71 .
6 Sc 8h 11 Co 4a 2.71 .
6 Sc 8h 12 Co 4a 2.71 .
7 Sc 8h 8 Sc 8h 3.28 .
7 Sc 8h 9 Co 4a 2.71 .
7 Sc 8h 10 Co 4a 2.71 .
7 Sc 8h 11 Co 4a 2.71 .
7 Sc 8h 12 Co 4a 2.71 .
8 Sc 8h 9 Co 4a 2.71 .
8 Sc 8h 10 Co 4a 2.71 .
8 Sc 8h 11 Co 4a 2.71 .
8 Sc 8h 12 Co 4a 2.71 .
9 Co 4a 10 Co 4a 2.82 .
9 Co 4a 11 Co 4a 5.27 .
9 Co 4a 12 Co 4a 4.45 .
10 Co 4a 11 Co 4a 4.45 .
10 Co 4a 12 Co 4a 5.27 .
11 Co 4a 12 Co 4a 2.82 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) 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-30562


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