Material:

YCo

ID:

MMD-1442

Explore database:

Compounds with the same formula: YCo (2 entries found)
Compounds with the same elements: Y-Co (18 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

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

YCo

The number of formula units per unit cell

6

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)

3.9083

b (Å)

3.9083

c (Å)

20.5421

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

271.744

Density (g/cm3)

5.420

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-193.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: YCo

2 entries found

Compounds with the same elements: Y-Co

18 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.23 μB/cell

Averaged magnetic moment

0.10 μB/atom

Magnetic polarization, Js = μ0Ms

0.05 T (= 39.8 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 Y 6c 0.000000 0.000000 0.912579 -0.05 . .
2 Y 6c 0.333333 0.666667 0.754088 -0.05 . .
3 Y 6c 0.666667 0.333333 0.245912 -0.05 . .
4 Y 6c 0.000000 0.000000 0.087421 -0.05 . .
5 Y 6c 0.333333 0.666667 0.579246 -0.05 . .
6 Y 6c 0.666667 0.333333 0.420754 -0.05 . .
7 Co 6c 0.333333 0.666667 0.999302 0.34 . .
8 Co 6c 0.000000 0.000000 0.667365 0.34 . .
9 Co 6c 0.000000 0.000000 0.332635 0.34 . .
10 Co 6c 0.666667 0.333333 0.000698 0.34 . .
11 Co 6c 0.666667 0.333333 0.665968 0.34 . .
12 Co 6c 0.333333 0.666667 0.334032 0.34 . .
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 Y 6c 2 Y 6c 3.96 .
1 Y 6c 3 Y 6c 7.21 .
1 Y 6c 4 Y 6c 3.59 .
1 Y 6c 5 Y 6c 7.21 .
1 Y 6c 6 Y 6c 10.35 .
1 Y 6c 7 Co 6c 2.87 .
1 Y 6c 8 Co 6c 5.04 .
1 Y 6c 9 Co 6c 8.63 .
1 Y 6c 10 Co 6c 2.89 .
1 Y 6c 11 Co 6c 5.55 .
1 Y 6c 12 Co 6c 8.95 .
2 Y 6c 3 Y 6c 10.35 .
2 Y 6c 4 Y 6c 7.21 .
2 Y 6c 5 Y 6c 3.59 .
2 Y 6c 6 Y 6c 7.21 .
2 Y 6c 7 Co 6c 5.04 .
2 Y 6c 8 Co 6c 2.87 .
2 Y 6c 9 Co 6c 8.95 .
2 Y 6c 10 Co 6c 5.55 .
2 Y 6c 11 Co 6c 2.89 .
2 Y 6c 12 Co 6c 8.63 .
3 Y 6c 4 Y 6c 3.96 .
3 Y 6c 5 Y 6c 7.21 .
3 Y 6c 6 Y 6c 3.59 .
3 Y 6c 7 Co 6c 5.55 .
3 Y 6c 8 Co 6c 8.95 .
3 Y 6c 9 Co 6c 2.87 .
3 Y 6c 10 Co 6c 5.04 .
3 Y 6c 11 Co 6c 8.63 .
3 Y 6c 12 Co 6c 2.89 .
4 Y 6c 5 Y 6c 10.35 .
4 Y 6c 6 Y 6c 7.21 .
4 Y 6c 7 Co 6c 2.89 .
4 Y 6c 8 Co 6c 8.63 .
4 Y 6c 9 Co 6c 5.04 .
4 Y 6c 10 Co 6c 2.87 .
4 Y 6c 11 Co 6c 8.95 .
4 Y 6c 12 Co 6c 5.55 .
5 Y 6c 6 Y 6c 3.96 .
5 Y 6c 7 Co 6c 8.63 .
5 Y 6c 8 Co 6c 2.89 .
5 Y 6c 9 Co 6c 5.55 .
5 Y 6c 10 Co 6c 8.95 .
5 Y 6c 11 Co 6c 2.87 .
5 Y 6c 12 Co 6c 5.04 .
6 Y 6c 7 Co 6c 8.95 .
6 Y 6c 8 Co 6c 5.55 .
6 Y 6c 9 Co 6c 2.89 .
6 Y 6c 10 Co 6c 8.63 .
6 Y 6c 11 Co 6c 5.04 .
6 Y 6c 12 Co 6c 2.87 .
7 Co 6c 8 Co 6c 7.18 .
7 Co 6c 9 Co 6c 7.21 .
7 Co 6c 10 Co 6c 2.26 .
7 Co 6c 11 Co 6c 7.21 .
7 Co 6c 12 Co 6c 6.88 .
8 Co 6c 9 Co 6c 6.88 .
8 Co 6c 10 Co 6c 7.21 .
8 Co 6c 11 Co 6c 2.26 .
8 Co 6c 12 Co 6c 7.21 .
9 Co 6c 10 Co 6c 7.18 .
9 Co 6c 11 Co 6c 7.21 .
9 Co 6c 12 Co 6c 2.26 .
10 Co 6c 11 Co 6c 6.88 .
10 Co 6c 12 Co 6c 7.21 .
11 Co 6c 12 Co 6c 7.18 .
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:


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-865373
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