Material:

ZrCo6

ID:

MMD-497

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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

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

8

Structure search

AGA search

Lattice parameters:

a (Å)

6.5340

b (Å)

5.9710

c (Å)

4.6750

α (deg.)

76.933

β (deg.)

78.376

γ (deg.)

93.729

Volume (Å3)

172.853

Density (g/cm3)

8.547

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-91.2 meV/atom

Formation energy above hull

72.2 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

16.13 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 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 Zr 2i 0.192390 0.725600 0.299570 -0.25 . .
2 Zr 2i 0.807610 0.274400 0.700430 -0.25 . .
3 Co 1h 0.500000 0.500000 0.500000 1.30 . .
4 Co 2i 0.228230 0.231820 0.418260 1.56 . .
5 Co 2i 0.771770 0.768180 0.581740 1.56 . .
6 Co 2i 0.587770 0.156930 0.310090 1.60 . .
7 Co 2i 0.412230 0.843070 0.689910 1.60 . .
8 Co 1g 0.500000 0.500000 0.000000 1.35 . .
9 Co 2i 0.159900 0.471360 0.863460 1.33 . .
10 Co 2i 0.840100 0.528640 0.136540 1.33 . .
11 Co 2i 0.965080 0.098350 0.194230 1.53 . .
12 Co 2i 0.034920 0.901650 0.805770 1.53 . .
13 Co 2i 0.645710 0.852650 0.087680 1.51 . .
14 Co 2i 0.354290 0.147350 0.912320 1.51 . .
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 2i 2 Zr 2i 3.47 .
1 Zr 2i 3 Co 1h 2.70 .
1 Zr 2i 4 Co 2i 2.91 .
1 Zr 2i 5 Co 2i 2.85 .
1 Zr 2i 6 Co 2i 3.54 .
1 Zr 2i 7 Co 2i 2.72 .
1 Zr 2i 8 Co 1g 2.81 .
1 Zr 2i 9 Co 2i 2.69 .
1 Zr 2i 10 Co 2i 2.83 .
1 Zr 2i 11 Co 2i 2.76 .
1 Zr 2i 12 Co 2i 2.74 .
1 Zr 2i 13 Co 2i 2.92 .
1 Zr 2i 14 Co 2i 2.75 .
2 Zr 2i 3 Co 1h 2.70 .
2 Zr 2i 4 Co 2i 2.85 .
2 Zr 2i 5 Co 2i 2.91 .
2 Zr 2i 6 Co 2i 2.72 .
2 Zr 2i 7 Co 2i 3.54 .
2 Zr 2i 8 Co 1g 2.81 .
2 Zr 2i 9 Co 2i 2.83 .
2 Zr 2i 10 Co 2i 2.69 .
2 Zr 2i 11 Co 2i 2.74 .
2 Zr 2i 12 Co 2i 2.76 .
2 Zr 2i 13 Co 2i 2.75 .
2 Zr 2i 14 Co 2i 2.92 .
3 Co 1h 4 Co 2i 2.46 .
3 Co 1h 5 Co 2i 2.46 .
3 Co 1h 6 Co 2i 2.47 .
3 Co 1h 7 Co 2i 2.47 .
3 Co 1h 8 Co 1g 2.34 .
3 Co 1h 9 Co 2i 2.48 .
3 Co 1h 10 Co 2i 2.48 .
3 Co 1h 11 Co 2i 4.22 .
3 Co 1h 12 Co 2i 4.22 .
3 Co 1h 13 Co 2i 2.49 .
3 Co 1h 14 Co 2i 2.49 .
4 Co 2i 5 Co 2i 3.77 .
4 Co 2i 6 Co 2i 2.39 .
4 Co 2i 7 Co 2i 2.84 .
4 Co 2i 8 Co 1g 2.52 .
4 Co 2i 9 Co 2i 2.76 .
4 Co 2i 10 Co 2i 3.49 .
4 Co 2i 11 Co 2i 2.37 .
4 Co 2i 12 Co 2i 2.43 .
4 Co 2i 13 Co 2i 3.95 .
4 Co 2i 14 Co 2i 2.52 .
5 Co 2i 6 Co 2i 2.84 .
5 Co 2i 7 Co 2i 2.39 .
5 Co 2i 8 Co 1g 2.52 .
5 Co 2i 9 Co 2i 3.49 .
5 Co 2i 10 Co 2i 2.76 .
5 Co 2i 11 Co 2i 2.43 .
5 Co 2i 12 Co 2i 2.37 .
5 Co 2i 13 Co 2i 2.52 .
5 Co 2i 14 Co 2i 3.95 .
6 Co 2i 7 Co 2i 2.32 .
6 Co 2i 8 Co 1g 2.40 .
6 Co 2i 9 Co 2i 4.00 .
6 Co 2i 10 Co 2i 2.54 .
6 Co 2i 11 Co 2i 2.48 .
6 Co 2i 12 Co 2i 3.88 .
6 Co 2i 13 Co 2i 2.30 .
6 Co 2i 14 Co 2i 2.64 .
7 Co 2i 8 Co 1g 2.40 .
7 Co 2i 9 Co 2i 2.54 .
7 Co 2i 10 Co 2i 4.00 .
7 Co 2i 11 Co 2i 3.88 .
7 Co 2i 12 Co 2i 2.48 .
7 Co 2i 13 Co 2i 2.64 .
7 Co 2i 14 Co 2i 2.30 .
8 Co 1g 9 Co 2i 2.44 .
8 Co 1g 10 Co 2i 2.44 .
8 Co 1g 11 Co 2i 3.93 .
8 Co 1g 12 Co 2i 3.93 .
8 Co 1g 13 Co 2i 2.41 .
8 Co 1g 14 Co 2i 2.41 .
9 Co 2i 10 Co 2i 2.31 .
9 Co 2i 11 Co 2i 2.50 .
9 Co 2i 12 Co 2i 2.72 .
9 Co 2i 13 Co 2i 4.22 .
9 Co 2i 14 Co 2i 2.38 .
10 Co 2i 11 Co 2i 2.72 .
10 Co 2i 12 Co 2i 2.50 .
10 Co 2i 13 Co 2i 2.38 .
10 Co 2i 14 Co 2i 4.22 .
11 Co 2i 12 Co 2i 2.36 .
11 Co 2i 13 Co 2i 2.67 .
11 Co 2i 14 Co 2i 2.58 .
12 Co 2i 13 Co 2i 2.58 .
12 Co 2i 14 Co 2i 2.67 .
13 Co 2i 14 Co 2i 2.79 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: