Material:

YAlCo4

ID:

MMD-1841

Explore database:

Compounds with the same formula: YAlCo4 (1 entry found)
Compounds with the same elements: Y-Al-Co (6 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

187

Hermann-Mauguin

P-6m2

Hall

P -6 2

Point group

-6m2

Structure data:

Normalized formula

YAlCo4

The number of formula units per unit cell

1

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.0459

b (Å)

5.0459

c (Å)

3.8713

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

85.361

Density (g/cm3)

6.840

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-252.0 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: YAlCo4

1 entry found

Compounds with the same elements: Y-Al-Co

6 entries found

Binary compounds in Y-Al system

No entries found

Binary compounds in Y-Co system

18 entries found

Binary compounds in Al-Co system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.46 μB/cell

Averaged magnetic moment

0.74 μB/atom

Magnetic polarization, Js = μ0Ms

0.61 T (= 485.4 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 1e 0.666667 0.333333 0.000000 -0.16 . .
2 Al 1a 0.000000 0.000000 0.000000 -0.04 . .
3 Co 1c 0.333333 0.666667 0.000000 1.47 . .
4 Co 3k 0.659871 0.829936 0.500000 1.21 . .
5 Co 3k 0.170064 0.829936 0.500000 1.21 . .
6 Co 3k 0.170064 0.340129 0.500000 1.21 . .
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 1e 2 Al 1a 2.91 .
1 Y 1e 3 Co 1c 2.91 .
1 Y 1e 4 Co 3k 3.18 .
1 Y 1e 5 Co 3k 3.18 .
1 Y 1e 6 Co 3k 3.18 .
2 Al 1a 3 Co 1c 2.91 .
2 Al 1a 4 Co 3k 2.44 .
2 Al 1a 5 Co 3k 2.44 .
2 Al 1a 6 Co 3k 2.44 .
3 Co 1c 4 Co 3k 2.40 .
3 Co 1c 5 Co 3k 2.40 .
3 Co 1c 6 Co 3k 2.40 .
4 Co 3k 5 Co 3k 2.47 .
4 Co 3k 6 Co 3k 2.47 .
5 Co 3k 6 Co 3k 2.47 .
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) = (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-1215955
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