Material:

Zr5Co4Ni

ID:

MMD-2521

Explore database:

Compounds with the same formula: Zr5Co4Ni (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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Zr5Co4Ni

The number of formula units per unit cell

1

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

3.2208

b (Å)

3.2208

c (Å)

16.0609

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

166.613

Density (g/cm3)

7.480

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-306.7 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: Zr5Co4Ni

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

3.25 μB/cell

Averaged magnetic moment

0.33 μB/atom

Magnetic polarization, Js = μ0Ms

0.23 T (= 183.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.03 MJ/m3 (= 0.03 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.85

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 2h 0.500000 0.500000 0.100737 -0.07 . .
2 Zr 2h 0.500000 0.500000 0.299892 -0.08 . .
3 Zr 2h 0.500000 0.500000 0.500000 -0.08 . .
4 Zr 2h 0.500000 0.500000 0.700108 -0.08 . .
5 Zr 1d 0.500000 0.500000 0.899263 -0.07 . .
6 Co 2g 0.000000 0.000000 0.200993 1.03 . .
7 Co 2g 0.000000 0.000000 0.400364 1.06 . .
8 Co 2g 0.000000 0.000000 0.599636 1.06 . .
9 Co 2g 0.000000 0.000000 0.799007 1.03 . .
10 Ni 1a 0.000000 0.000000 0.000000 -0.10 . .
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 2h 2 Zr 2h 3.20 .
1 Zr 2h 3 Zr 2h 6.41 .
1 Zr 2h 4 Zr 2h 6.43 .
1 Zr 2h 5 Zr 1d 3.24 .
1 Zr 2h 6 Co 2g 2.79 .
1 Zr 2h 7 Co 2g 5.32 .
1 Zr 2h 8 Co 2g 8.33 .
1 Zr 2h 9 Co 2g 5.35 .
1 Zr 2h 10 Ni 1a 2.79 .
2 Zr 2h 3 Zr 2h 3.21 .
2 Zr 2h 4 Zr 2h 6.43 .
2 Zr 2h 5 Zr 1d 6.43 .
2 Zr 2h 6 Co 2g 2.78 .
2 Zr 2h 7 Co 2g 2.79 .
2 Zr 2h 8 Co 2g 5.33 .
2 Zr 2h 9 Co 2g 8.33 .
2 Zr 2h 10 Ni 1a 5.33 .
3 Zr 2h 4 Zr 2h 3.21 .
3 Zr 2h 5 Zr 1d 6.41 .
3 Zr 2h 6 Co 2g 5.31 .
3 Zr 2h 7 Co 2g 2.78 .
3 Zr 2h 8 Co 2g 2.78 .
3 Zr 2h 9 Co 2g 5.31 .
3 Zr 2h 10 Ni 1a 8.35 .
4 Zr 2h 5 Zr 1d 3.20 .
4 Zr 2h 6 Co 2g 8.33 .
4 Zr 2h 7 Co 2g 5.33 .
4 Zr 2h 8 Co 2g 2.79 .
4 Zr 2h 9 Co 2g 2.78 .
4 Zr 2h 10 Ni 1a 5.33 .
5 Zr 1d 6 Co 2g 5.35 .
5 Zr 1d 7 Co 2g 8.33 .
5 Zr 1d 8 Co 2g 5.32 .
5 Zr 1d 9 Co 2g 2.79 .
5 Zr 1d 10 Ni 1a 2.79 .
6 Co 2g 7 Co 2g 3.20 .
6 Co 2g 8 Co 2g 6.40 .
6 Co 2g 9 Co 2g 6.46 .
6 Co 2g 10 Ni 1a 3.23 .
7 Co 2g 8 Co 2g 3.20 .
7 Co 2g 9 Co 2g 6.40 .
7 Co 2g 10 Ni 1a 6.43 .
8 Co 2g 9 Co 2g 3.20 .
8 Co 2g 10 Ni 1a 6.43 .
9 Co 2g 10 Ni 1a 3.23 .
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) = (20, 20, 4) 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-1215360
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