Material:

ZnCu2Ni

ID:

MMD-3215

Explore database:

Compounds with the same formula: ZnCu2Ni (2 entries found)
Compounds with the same elements: Zn-Cu-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

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

ZnCu2Ni

The number of formula units per unit cell

3

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

2.5944

b (Å)

2.5944

c (Å)

24.7200

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

144.099

Density (g/cm3)

8.684

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-34.7 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: ZnCu2Ni

2 entries found

Compounds with the same elements: Zn-Cu-Ni

4 entries found

Binary compounds in Zn-Cu system

No entries found

Binary compounds in Zn-Ni system

10 entries found

Binary compounds in Cu-Ni system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zn 3a 0.333333 0.666667 0.414747 -0.00 . .
2 Zn 3a 0.000000 0.000000 0.748081 -0.00 . .
3 Zn 3a 0.666667 0.333333 0.081414 -0.00 . .
4 Cu 3a 0.000000 0.000000 0.501119 -0.00 . .
5 Cu 3a 0.666667 0.333333 0.584562 -0.00 . .
6 Cu 3a 0.666667 0.333333 0.834453 -0.00 . .
7 Cu 3a 0.333333 0.666667 0.917896 0.00 . .
8 Cu 3a 0.333333 0.666667 0.167786 -0.00 . .
9 Cu 3a 0.000000 0.000000 0.251229 0.00 . .
10 Ni 3a 0.333333 0.666667 0.666237 0.00 . .
11 Ni 3a 0.000000 0.000000 0.999571 -0.00 . .
12 Ni 3a 0.666667 0.333333 0.332904 -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 Zn 3a 2 Zn 3a 8.38 .
1 Zn 3a 3 Zn 3a 8.38 .
1 Zn 3a 4 Cu 3a 2.61 .
1 Zn 3a 5 Cu 3a 4.46 .
1 Zn 3a 6 Cu 3a 10.48 .
1 Zn 3a 7 Cu 3a 12.28 .
1 Zn 3a 8 Cu 3a 6.10 .
1 Zn 3a 9 Cu 3a 4.31 .
1 Zn 3a 10 Ni 3a 6.22 .
1 Zn 3a 11 Ni 3a 10.37 .
1 Zn 3a 12 Ni 3a 2.52 .
2 Zn 3a 3 Zn 3a 8.38 .
2 Zn 3a 4 Cu 3a 6.10 .
2 Zn 3a 5 Cu 3a 4.31 .
2 Zn 3a 6 Cu 3a 2.61 .
2 Zn 3a 7 Cu 3a 4.46 .
2 Zn 3a 8 Cu 3a 10.48 .
2 Zn 3a 9 Cu 3a 12.28 .
2 Zn 3a 10 Ni 3a 2.52 .
2 Zn 3a 11 Ni 3a 6.22 .
2 Zn 3a 12 Ni 3a 10.37 .
3 Zn 3a 4 Cu 3a 10.48 .
3 Zn 3a 5 Cu 3a 12.28 .
3 Zn 3a 6 Cu 3a 6.10 .
3 Zn 3a 7 Cu 3a 4.31 .
3 Zn 3a 8 Cu 3a 2.61 .
3 Zn 3a 9 Cu 3a 4.46 .
3 Zn 3a 10 Ni 3a 10.37 .
3 Zn 3a 11 Ni 3a 2.52 .
3 Zn 3a 12 Ni 3a 6.22 .
4 Cu 3a 5 Cu 3a 2.55 .
4 Cu 3a 6 Cu 3a 8.38 .
4 Cu 3a 7 Cu 3a 10.41 .
4 Cu 3a 8 Cu 3a 8.38 .
4 Cu 3a 9 Cu 3a 6.18 .
4 Cu 3a 10 Ni 3a 4.35 .
4 Cu 3a 11 Ni 3a 12.32 .
4 Cu 3a 12 Ni 3a 4.42 .
5 Cu 3a 6 Cu 3a 6.18 .
5 Cu 3a 7 Cu 3a 8.38 .
5 Cu 3a 8 Cu 3a 10.41 .
5 Cu 3a 9 Cu 3a 8.38 .
5 Cu 3a 10 Ni 3a 2.51 .
5 Cu 3a 11 Ni 3a 10.37 .
5 Cu 3a 12 Ni 3a 6.22 .
6 Cu 3a 7 Cu 3a 2.55 .
6 Cu 3a 8 Cu 3a 8.38 .
6 Cu 3a 9 Cu 3a 10.41 .
6 Cu 3a 10 Ni 3a 4.42 .
6 Cu 3a 11 Ni 3a 4.35 .
6 Cu 3a 12 Ni 3a 12.32 .
7 Cu 3a 8 Cu 3a 6.18 .
7 Cu 3a 9 Cu 3a 8.38 .
7 Cu 3a 10 Ni 3a 6.22 .
7 Cu 3a 11 Ni 3a 2.51 .
7 Cu 3a 12 Ni 3a 10.37 .
8 Cu 3a 9 Cu 3a 2.55 .
8 Cu 3a 10 Ni 3a 12.32 .
8 Cu 3a 11 Ni 3a 4.42 .
8 Cu 3a 12 Ni 3a 4.35 .
9 Cu 3a 10 Ni 3a 10.37 .
9 Cu 3a 11 Ni 3a 6.22 .
9 Cu 3a 12 Ni 3a 2.51 .
10 Ni 3a 11 Ni 3a 8.38 .
10 Ni 3a 12 Ni 3a 8.38 .
11 Ni 3a 12 Ni 3a 8.38 .
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:


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-1215413
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