Material:

ZnCo3

ID:

MMD-1331

Explore database:

Compounds with the same formula: ZnCo3 (2 entries found)
Compounds with the same elements: Zn-Co (11 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

ZnCo3

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.5706

b (Å)

3.5706

c (Å)

7.1670

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

91.375

Density (g/cm3)

8.803

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

53.2 meV/atom

Formation energy above hull

78.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZnCo3

2 entries found

Compounds with the same elements: Zn-Co

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

9.11 μB/cell

Averaged magnetic moment

1.14 μB/atom

Magnetic polarization, Js = μ0Ms

1.16 T (= 923.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.21 MJ/m3 (= 0.12 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.44

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zn 2a 0.000000 0.000000 0.000000 -0.03 . .
2 Zn 2a 0.500000 0.500000 0.500000 -0.03 . .
3 Co 4d 0.000000 0.500000 0.250000 1.54 . .
4 Co 4d 0.500000 0.000000 0.250000 1.54 . .
5 Co 4d 0.500000 0.500000 0.000000 1.68 . .
6 Co 4d 0.500000 0.000000 0.750000 1.54 . .
7 Co 2b 0.000000 0.500000 0.750000 1.54 . .
8 Co 2b 0.000000 0.000000 0.500000 1.68 . .
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 Zn 2a 2 Zn 2a 4.38 .
1 Zn 2a 3 Co 4d 2.53 .
1 Zn 2a 4 Co 4d 2.53 .
1 Zn 2a 5 Co 4d 2.52 .
1 Zn 2a 6 Co 4d 2.53 .
1 Zn 2a 7 Co 2b 2.53 .
1 Zn 2a 8 Co 2b 3.58 .
2 Zn 2a 3 Co 4d 2.53 .
2 Zn 2a 4 Co 4d 2.53 .
2 Zn 2a 5 Co 4d 3.58 .
2 Zn 2a 6 Co 4d 2.53 .
2 Zn 2a 7 Co 2b 2.53 .
2 Zn 2a 8 Co 2b 2.52 .
3 Co 4d 4 Co 4d 2.52 .
3 Co 4d 5 Co 4d 2.53 .
3 Co 4d 6 Co 4d 4.38 .
3 Co 4d 7 Co 2b 3.58 .
3 Co 4d 8 Co 2b 2.53 .
4 Co 4d 5 Co 4d 2.53 .
4 Co 4d 6 Co 4d 3.58 .
4 Co 4d 7 Co 2b 4.38 .
4 Co 4d 8 Co 2b 2.53 .
5 Co 4d 6 Co 4d 2.53 .
5 Co 4d 7 Co 2b 2.53 .
5 Co 4d 8 Co 2b 4.38 .
6 Co 4d 7 Co 2b 2.52 .
6 Co 4d 8 Co 2b 2.53 .
7 Co 2b 8 Co 2b 2.53 .
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) = (18, 18, 8) 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-1187951
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