Material:

ZnNi4

ID:

MMD-1518

Explore database:

Compounds with the same formula: ZnNi4 (1 entry found)
Compounds with the same elements: Zn-Ni (10 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

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

ZnNi4

The number of formula units per unit cell

3

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.5290

b (Å)

2.5290

c (Å)

30.4583

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

168.704

Density (g/cm3)

8.864

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-33.0 meV/atom

Formation energy above hull

66.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZnNi4

1 entry found

Compounds with the same elements: Zn-Ni

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.43 μB/cell

Averaged magnetic moment

0.36 μB/atom

Magnetic polarization, Js = μ0Ms

0.38 T (= 302.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.55 MJ/m3 (= -0.57 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

2.25

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zn 3a 0.000000 0.000000 0.000000 -0.01 . .
2 Zn 3a 0.666667 0.333333 0.333333 -0.01 . .
3 Zn 3a 0.333333 0.666667 0.666667 -0.01 . .
4 Ni 6c 0.666667 0.333333 0.932019 0.33 . .
5 Ni 6c 0.333333 0.666667 0.866085 0.64 . .
6 Ni 6c 0.000000 0.000000 0.800582 0.64 . .
7 Ni 6c 0.666667 0.333333 0.734647 0.33 . .
8 Ni 6c 0.333333 0.666667 0.265353 0.33 . .
9 Ni 6c 0.000000 0.000000 0.199418 0.64 . .
10 Ni 6c 0.666667 0.333333 0.133915 0.64 . .
11 Ni 6c 0.333333 0.666667 0.067981 0.33 . .
12 Ni 6c 0.000000 0.000000 0.598686 0.33 . .
13 Ni 6c 0.666667 0.333333 0.532751 0.64 . .
14 Ni 6c 0.333333 0.666667 0.467249 0.64 . .
15 Ni 6c 0.000000 0.000000 0.401314 0.33 . .
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 10.26 .
1 Zn 3a 3 Zn 3a 10.26 .
1 Zn 3a 4 Ni 6c 2.53 .
1 Zn 3a 5 Ni 6c 4.33 .
1 Zn 3a 6 Ni 6c 6.07 .
1 Zn 3a 7 Ni 6c 8.21 .
1 Zn 3a 8 Ni 6c 8.21 .
1 Zn 3a 9 Ni 6c 6.07 .
1 Zn 3a 10 Ni 6c 4.33 .
1 Zn 3a 11 Ni 6c 2.53 .
1 Zn 3a 12 Ni 6c 12.22 .
1 Zn 3a 13 Ni 6c 14.31 .
1 Zn 3a 14 Ni 6c 14.31 .
1 Zn 3a 15 Ni 6c 12.22 .
2 Zn 3a 3 Zn 3a 10.26 .
2 Zn 3a 4 Ni 6c 12.22 .
2 Zn 3a 5 Ni 6c 14.31 .
2 Zn 3a 6 Ni 6c 14.31 .
2 Zn 3a 7 Ni 6c 12.22 .
2 Zn 3a 8 Ni 6c 2.53 .
2 Zn 3a 9 Ni 6c 4.33 .
2 Zn 3a 10 Ni 6c 6.07 .
2 Zn 3a 11 Ni 6c 8.21 .
2 Zn 3a 12 Ni 6c 8.21 .
2 Zn 3a 13 Ni 6c 6.07 .
2 Zn 3a 14 Ni 6c 4.33 .
2 Zn 3a 15 Ni 6c 2.53 .
3 Zn 3a 4 Ni 6c 8.21 .
3 Zn 3a 5 Ni 6c 6.07 .
3 Zn 3a 6 Ni 6c 4.33 .
3 Zn 3a 7 Ni 6c 2.53 .
3 Zn 3a 8 Ni 6c 12.22 .
3 Zn 3a 9 Ni 6c 14.31 .
3 Zn 3a 10 Ni 6c 14.31 .
3 Zn 3a 11 Ni 6c 12.22 .
3 Zn 3a 12 Ni 6c 2.53 .
3 Zn 3a 13 Ni 6c 4.33 .
3 Zn 3a 14 Ni 6c 6.07 .
3 Zn 3a 15 Ni 6c 8.21 .
4 Ni 6c 5 Ni 6c 2.48 .
4 Ni 6c 6 Ni 6c 4.26 .
4 Ni 6c 7 Ni 6c 6.01 .
4 Ni 6c 8 Ni 6c 10.26 .
4 Ni 6c 9 Ni 6c 8.27 .
4 Ni 6c 10 Ni 6c 6.15 .
4 Ni 6c 11 Ni 6c 4.39 .
4 Ni 6c 12 Ni 6c 10.26 .
4 Ni 6c 13 Ni 6c 12.16 .
4 Ni 6c 14 Ni 6c 14.23 .
4 Ni 6c 15 Ni 6c 14.37 .
5 Ni 6c 6 Ni 6c 2.47 .
5 Ni 6c 7 Ni 6c 4.26 .
5 Ni 6c 8 Ni 6c 12.16 .
5 Ni 6c 9 Ni 6c 10.26 .
5 Ni 6c 10 Ni 6c 8.29 .
5 Ni 6c 11 Ni 6c 6.15 .
5 Ni 6c 12 Ni 6c 8.27 .
5 Ni 6c 13 Ni 6c 10.26 .
5 Ni 6c 14 Ni 6c 12.15 .
5 Ni 6c 15 Ni 6c 14.23 .
6 Ni 6c 7 Ni 6c 2.48 .
6 Ni 6c 8 Ni 6c 14.23 .
6 Ni 6c 9 Ni 6c 12.15 .
6 Ni 6c 10 Ni 6c 10.26 .
6 Ni 6c 11 Ni 6c 8.27 .
6 Ni 6c 12 Ni 6c 6.15 .
6 Ni 6c 13 Ni 6c 8.29 .
6 Ni 6c 14 Ni 6c 10.26 .
6 Ni 6c 15 Ni 6c 12.16 .
7 Ni 6c 8 Ni 6c 14.37 .
7 Ni 6c 9 Ni 6c 14.23 .
7 Ni 6c 10 Ni 6c 12.16 .
7 Ni 6c 11 Ni 6c 10.26 .
7 Ni 6c 12 Ni 6c 4.39 .
7 Ni 6c 13 Ni 6c 6.15 .
7 Ni 6c 14 Ni 6c 8.27 .
7 Ni 6c 15 Ni 6c 10.26 .
8 Ni 6c 9 Ni 6c 2.48 .
8 Ni 6c 10 Ni 6c 4.26 .
8 Ni 6c 11 Ni 6c 6.01 .
8 Ni 6c 12 Ni 6c 10.26 .
8 Ni 6c 13 Ni 6c 8.27 .
8 Ni 6c 14 Ni 6c 6.15 .
8 Ni 6c 15 Ni 6c 4.39 .
9 Ni 6c 10 Ni 6c 2.47 .
9 Ni 6c 11 Ni 6c 4.26 .
9 Ni 6c 12 Ni 6c 12.16 .
9 Ni 6c 13 Ni 6c 10.26 .
9 Ni 6c 14 Ni 6c 8.29 .
9 Ni 6c 15 Ni 6c 6.15 .
10 Ni 6c 11 Ni 6c 2.48 .
10 Ni 6c 12 Ni 6c 14.23 .
10 Ni 6c 13 Ni 6c 12.15 .
10 Ni 6c 14 Ni 6c 10.26 .
10 Ni 6c 15 Ni 6c 8.27 .
11 Ni 6c 12 Ni 6c 14.37 .
11 Ni 6c 13 Ni 6c 14.23 .
11 Ni 6c 14 Ni 6c 12.16 .
11 Ni 6c 15 Ni 6c 10.26 .
12 Ni 6c 13 Ni 6c 2.48 .
12 Ni 6c 14 Ni 6c 4.26 .
12 Ni 6c 15 Ni 6c 6.01 .
13 Ni 6c 14 Ni 6c 2.47 .
13 Ni 6c 15 Ni 6c 4.26 .
14 Ni 6c 15 Ni 6c 2.48 .
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) = (28, 28, 2) 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-1215582
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