Material:

YCo

ID:

MMD-1438

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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

YCo

The number of formula units per unit cell

4

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)

4.0703

b (Å)

10.2796

c (Å)

3.8854

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

162.569

Density (g/cm3)

6.040

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-184.0 meV/atom

Formation energy above hull

9.9 meV/atom

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

1.36 μB/cell

Averaged magnetic moment

0.17 μB/atom

Magnetic polarization, Js = μ0Ms

0.10 T (= 79.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.19 MJ/m3 (= 0.19 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.02 MJ/m3 (= -0.02 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.20 MJ/m3 (= -0.20 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

5.11

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 4c 0.500000 0.355791 0.250000 -0.09 . .
2 Y 4c 0.000000 0.144209 0.750000 -0.09 . .
3 Y 4c 0.000000 0.855791 0.250000 -0.09 . .
4 Y 4c 0.500000 0.644209 0.750000 -0.09 . .
5 Co 4c 0.500000 0.055895 0.250000 0.59 . .
6 Co 4c 0.000000 0.444105 0.750000 0.59 . .
7 Co 4c 0.000000 0.555895 0.250000 0.59 . .
8 Co 4c 0.500000 0.944105 0.750000 0.59 . .
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 4c 2 Y 4c 3.56 .
1 Y 4c 3 Y 4c 5.53 .
1 Y 4c 4 Y 4c 3.54 .
1 Y 4c 5 Co 4c 3.08 .
1 Y 4c 6 Co 4c 2.96 .
1 Y 4c 7 Co 4c 2.89 .
1 Y 4c 8 Co 4c 4.66 .
2 Y 4c 3 Y 4c 3.54 .
2 Y 4c 4 Y 4c 5.53 .
2 Y 4c 5 Co 4c 2.96 .
2 Y 4c 6 Co 4c 3.08 .
2 Y 4c 7 Co 4c 4.66 .
2 Y 4c 8 Co 4c 2.89 .
3 Y 4c 4 Y 4c 3.56 .
3 Y 4c 5 Co 4c 2.89 .
3 Y 4c 6 Co 4c 4.66 .
3 Y 4c 7 Co 4c 3.08 .
3 Y 4c 8 Co 4c 2.96 .
4 Y 4c 5 Co 4c 4.66 .
4 Y 4c 6 Co 4c 2.89 .
4 Y 4c 7 Co 4c 2.96 .
4 Y 4c 8 Co 4c 3.08 .
5 Co 4c 6 Co 4c 4.88 .
5 Co 4c 7 Co 4c 5.53 .
5 Co 4c 8 Co 4c 2.26 .
6 Co 4c 7 Co 4c 2.26 .
6 Co 4c 8 Co 4c 5.53 .
7 Co 4c 8 Co 4c 4.88 .
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) = (16, 6, 16) 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-8053
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