Material:

Zr2CoNi

ID:

MMD-2527

Explore database:

Compounds with the same formula: Zr2CoNi (1 entry found)
Compounds with the same elements: Zr-Co-Ni (4 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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Zr2CoNi

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

4

Structure search

MP

Lattice parameters:

a (Å)

4.0885

b (Å)

3.3170

c (Å)

9.8959

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

134.203

Density (g/cm3)

7.426

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-413.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2CoNi

1 entry found

Compounds with the same elements: Zr-Co-Ni

4 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Co-Ni system

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 2a 0.500000 0.358891 0.000000 -0.00 . .
2 Zr 2a 0.000000 0.138370 0.500000 -0.00 . .
3 Zr 2b 0.000000 0.858891 0.000000 -0.00 . .
4 Zr 2b 0.500000 0.638370 0.500000 -0.00 . .
5 Co 2a 0.500000 0.085560 0.000000 0.00 . .
6 Co 2a 0.000000 0.585560 0.000000 0.00 . .
7 Ni 2b 0.000000 0.417179 0.500000 0.00 . .
8 Ni 2b 0.500000 0.917179 0.500000 0.00 . .
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 2a 2 Zr 2a 5.40 .
1 Zr 2a 3 Zr 2b 2.63 .
1 Zr 2a 4 Zr 2b 5.03 .
1 Zr 2a 5 Co 2a 0.91 .
1 Zr 2a 6 Co 2a 2.18 .
1 Zr 2a 7 Ni 2b 5.36 .
1 Zr 2a 8 Ni 2b 5.16 .
2 Zr 2a 3 Zr 2b 5.03 .
2 Zr 2a 4 Zr 2b 2.63 .
2 Zr 2a 5 Co 2a 5.36 .
2 Zr 2a 6 Co 2a 5.17 .
2 Zr 2a 7 Ni 2b 0.92 .
2 Zr 2a 8 Ni 2b 2.17 .
3 Zr 2b 4 Zr 2b 5.40 .
3 Zr 2b 5 Co 2a 2.18 .
3 Zr 2b 6 Co 2a 0.91 .
3 Zr 2b 7 Ni 2b 5.16 .
3 Zr 2b 8 Ni 2b 5.36 .
4 Zr 2b 5 Co 2a 5.17 .
4 Zr 2b 6 Co 2a 5.36 .
4 Zr 2b 7 Ni 2b 2.17 .
4 Zr 2b 8 Ni 2b 0.92 .
5 Co 2a 6 Co 2a 2.63 .
5 Co 2a 7 Ni 2b 5.47 .
5 Co 2a 8 Ni 2b 4.98 .
6 Co 2a 7 Ni 2b 4.98 .
6 Co 2a 8 Ni 2b 5.47 .
7 Ni 2b 8 Ni 2b 2.63 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-1215600
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