Material:

ZrCo6

ID:

MMD-507

Explore database:

Compounds with the same formula: ZrCo6 (9 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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

ZrCo6

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

6.0756

b (Å)

6.0756

c (Å)

4.6633

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

172.134

Density (g/cm3)

8.582

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-115.0 meV/atom

Formation energy above hull

48.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZrCo6

9 entries found

Compounds with the same elements: Zr-Co

42 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.16 μB/cell

Averaged magnetic moment

1.15 μB/atom

Magnetic polarization, Js = μ0Ms

1.09 T (= 867.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.61 MJ/m3 (= -1.73 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.30

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 8h 0.804160 0.804160 0.000000 1.41 . .
2 Co 8h 0.195840 0.195840 0.000000 1.41 . .
3 Co 8h 0.195840 0.804160 0.000000 1.41 . .
4 Co 8h 0.804160 0.195840 0.000000 1.41 . .
5 Co 8h 0.304160 0.304160 0.500000 1.41 . .
6 Co 8h 0.695840 0.695840 0.500000 1.41 . .
7 Co 8h 0.695840 0.304160 0.500000 1.41 . .
8 Co 8h 0.304160 0.695840 0.500000 1.41 . .
9 Co 4d 0.000000 0.500000 0.250000 1.61 . .
10 Co 4d 0.000000 0.500000 0.750000 1.61 . .
11 Co 4d 0.500000 0.000000 0.250000 1.61 . .
12 Co 4d 0.500000 0.000000 0.750000 1.61 . .
13 Zr 2b 0.000000 0.000000 0.500000 -0.24 . .
14 Zr 2b 0.500000 0.500000 0.000000 -0.24 . .
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 Co 8h 2 Co 8h 3.37 .
1 Co 8h 3 Co 8h 2.38 .
1 Co 8h 4 Co 8h 2.38 .
1 Co 8h 5 Co 8h 4.89 .
1 Co 8h 6 Co 8h 2.51 .
1 Co 8h 7 Co 8h 3.89 .
1 Co 8h 8 Co 8h 3.89 .
1 Co 8h 9 Co 4d 2.49 .
1 Co 8h 10 Co 4d 2.49 .
1 Co 8h 11 Co 4d 2.49 .
1 Co 8h 12 Co 4d 2.49 .
1 Co 8h 13 Zr 2b 2.88 .
1 Co 8h 14 Zr 2b 2.61 .
2 Co 8h 3 Co 8h 2.38 .
2 Co 8h 4 Co 8h 2.38 .
2 Co 8h 5 Co 8h 2.51 .
2 Co 8h 6 Co 8h 4.89 .
2 Co 8h 7 Co 8h 3.89 .
2 Co 8h 8 Co 8h 3.89 .
2 Co 8h 9 Co 4d 2.49 .
2 Co 8h 10 Co 4d 2.49 .
2 Co 8h 11 Co 4d 2.49 .
2 Co 8h 12 Co 4d 2.49 .
2 Co 8h 13 Zr 2b 2.88 .
2 Co 8h 14 Zr 2b 2.61 .
3 Co 8h 4 Co 8h 3.37 .
3 Co 8h 5 Co 8h 3.89 .
3 Co 8h 6 Co 8h 3.89 .
3 Co 8h 7 Co 8h 4.89 .
3 Co 8h 8 Co 8h 2.51 .
3 Co 8h 9 Co 4d 2.49 .
3 Co 8h 10 Co 4d 2.49 .
3 Co 8h 11 Co 4d 2.49 .
3 Co 8h 12 Co 4d 2.49 .
3 Co 8h 13 Zr 2b 2.88 .
3 Co 8h 14 Zr 2b 2.61 .
4 Co 8h 5 Co 8h 3.89 .
4 Co 8h 6 Co 8h 3.89 .
4 Co 8h 7 Co 8h 2.51 .
4 Co 8h 8 Co 8h 4.89 .
4 Co 8h 9 Co 4d 2.49 .
4 Co 8h 10 Co 4d 2.49 .
4 Co 8h 11 Co 4d 2.49 .
4 Co 8h 12 Co 4d 2.49 .
4 Co 8h 13 Zr 2b 2.88 .
4 Co 8h 14 Zr 2b 2.61 .
5 Co 8h 6 Co 8h 3.37 .
5 Co 8h 7 Co 8h 2.38 .
5 Co 8h 8 Co 8h 2.38 .
5 Co 8h 9 Co 4d 2.49 .
5 Co 8h 10 Co 4d 2.49 .
5 Co 8h 11 Co 4d 2.49 .
5 Co 8h 12 Co 4d 2.49 .
5 Co 8h 13 Zr 2b 2.61 .
5 Co 8h 14 Zr 2b 2.88 .
6 Co 8h 7 Co 8h 2.38 .
6 Co 8h 8 Co 8h 2.38 .
6 Co 8h 9 Co 4d 2.49 .
6 Co 8h 10 Co 4d 2.49 .
6 Co 8h 11 Co 4d 2.49 .
6 Co 8h 12 Co 4d 2.49 .
6 Co 8h 13 Zr 2b 2.61 .
6 Co 8h 14 Zr 2b 2.88 .
7 Co 8h 8 Co 8h 3.37 .
7 Co 8h 9 Co 4d 2.49 .
7 Co 8h 10 Co 4d 2.49 .
7 Co 8h 11 Co 4d 2.49 .
7 Co 8h 12 Co 4d 2.49 .
7 Co 8h 13 Zr 2b 2.61 .
7 Co 8h 14 Zr 2b 2.88 .
8 Co 8h 9 Co 4d 2.49 .
8 Co 8h 10 Co 4d 2.49 .
8 Co 8h 11 Co 4d 2.49 .
8 Co 8h 12 Co 4d 2.49 .
8 Co 8h 13 Zr 2b 2.61 .
8 Co 8h 14 Zr 2b 2.88 .
9 Co 4d 10 Co 4d 2.33 .
9 Co 4d 11 Co 4d 4.30 .
9 Co 4d 12 Co 4d 4.89 .
9 Co 4d 13 Zr 2b 3.25 .
9 Co 4d 14 Zr 2b 3.25 .
10 Co 4d 11 Co 4d 4.89 .
10 Co 4d 12 Co 4d 4.30 .
10 Co 4d 13 Zr 2b 3.25 .
10 Co 4d 14 Zr 2b 3.25 .
11 Co 4d 12 Co 4d 2.33 .
11 Co 4d 13 Zr 2b 3.25 .
11 Co 4d 14 Zr 2b 3.25 .
12 Co 4d 13 Zr 2b 3.25 .
12 Co 4d 14 Zr 2b 3.25 .
13 Zr 2b 14 Zr 2b 4.89 .
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) = (10, 10, 14) 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

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