Material:

ZrCo5

ID:

MMD-170

Explore database:

Compounds with the same formula: ZrCo5 (5 entries found)
Compounds with the same elements: Zr-Co (42 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

191

Hermann-Mauguin

P6/mmm

Hall

-P 6 2

Point group

6/mmm

Structure data:

Normalized formula

ZrCo5

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

3

Structure search

AGA search

Lattice parameters:

a (Å)

4.7570

b (Å)

4.7570

c (Å)

3.9650

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

77.703

Density (g/cm3)

8.247

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-130.8 meV/atom

Formation energy above hull

59.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZrCo5

5 entries found

Compounds with the same elements: Zr-Co

42 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

6.46 μB/cell

Averaged magnetic moment

1.08 μB/atom

Magnetic polarization, Js = μ0Ms

0.97 T (= 771.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.01 MJ/m3 (= 0.49 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.16

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 1a 0.000000 0.000000 0.000000 -0.31 . .
2 Co 2c 0.333333 0.666667 0.000000 1.34 . .
3 Co 2c 0.666667 0.333333 0.000000 1.34 . .
4 Co 3g 0.500000 0.000000 0.500000 1.54 . .
5 Co 3g 0.000000 0.500000 0.500000 1.54 . .
6 Co 3g 0.500000 0.500000 0.500000 1.54 . .
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 Zr 1a 2 Co 2c 2.75 .
1 Zr 1a 3 Co 2c 2.75 .
1 Zr 1a 4 Co 3g 3.10 .
1 Zr 1a 5 Co 3g 3.10 .
1 Zr 1a 6 Co 3g 3.10 .
2 Co 2c 3 Co 2c 2.75 .
2 Co 2c 4 Co 3g 2.41 .
2 Co 2c 5 Co 3g 2.41 .
2 Co 2c 6 Co 3g 2.41 .
3 Co 2c 4 Co 3g 2.41 .
3 Co 2c 5 Co 3g 2.41 .
3 Co 2c 6 Co 3g 2.41 .
4 Co 3g 5 Co 3g 2.38 .
4 Co 3g 6 Co 3g 2.38 .
5 Co 3g 6 Co 3g 2.38 .
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) = (16, 16, 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

Phys. Rev. Materials 2, 084410, (2018). DOI: 10.1103/PhysRevMaterials.2.084410
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