Material:

Zr4FeNi

ID:

MMD-2522

Explore database:

Compounds with the same formula: Zr4FeNi (1 entry found)
Compounds with the same elements: Zr-Fe-Ni (1 entry 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

97

Hermann-Mauguin

I422

Hall

I 4 2

Point group

422

Structure data:

Normalized formula

Zr4FeNi

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.3715

b (Å)

6.3715

c (Å)

5.4952

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

223.084

Density (g/cm3)

7.137

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-234.6 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: Zr4FeNi

1 entry found

Compounds with the same elements: Zr-Fe-Ni

1 entry found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Fe-Ni system

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.52 μB/cell

Averaged magnetic moment

0.04 μB/atom

Magnetic polarization, Js = μ0Ms

0.03 T (= 23.9 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 8j 0.669975 0.169975 0.750000 0.00 . .
2 Zr 8j 0.830025 0.330025 0.250000 0.00 . .
3 Zr 8j 0.669975 0.830025 0.250000 0.00 . .
4 Zr 8j 0.830025 0.669975 0.750000 0.00 . .
5 Zr 8j 0.169975 0.669975 0.250000 0.00 . .
6 Zr 8j 0.330025 0.830025 0.750000 0.00 . .
7 Zr 8j 0.169975 0.330025 0.750000 0.00 . .
8 Zr 8j 0.330025 0.169975 0.250000 0.00 . .
9 Fe 2a 0.000000 0.000000 0.000000 0.22 . .
10 Fe 2a 0.500000 0.500000 0.500000 0.22 . .
11 Ni 2b 0.000000 0.000000 0.500000 0.00 . .
12 Ni 2b 0.500000 0.500000 0.000000 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 8j 2 Zr 8j 3.10 .
1 Zr 8j 3 Zr 8j 3.50 .
1 Zr 8j 4 Zr 8j 3.34 .
1 Zr 8j 5 Zr 8j 5.28 .
1 Zr 8j 6 Zr 8j 3.06 .
1 Zr 8j 7 Zr 8j 3.34 .
1 Zr 8j 8 Zr 8j 3.50 .
1 Zr 8j 9 Fe 2a 2.74 .
1 Zr 8j 10 Fe 2a 2.74 .
1 Zr 8j 11 Ni 2b 2.74 .
1 Zr 8j 12 Ni 2b 2.74 .
2 Zr 8j 3 Zr 8j 3.34 .
2 Zr 8j 4 Zr 8j 3.50 .
2 Zr 8j 5 Zr 8j 3.06 .
2 Zr 8j 6 Zr 8j 5.28 .
2 Zr 8j 7 Zr 8j 3.50 .
2 Zr 8j 8 Zr 8j 3.34 .
2 Zr 8j 9 Fe 2a 2.74 .
2 Zr 8j 10 Fe 2a 2.74 .
2 Zr 8j 11 Ni 2b 2.74 .
2 Zr 8j 12 Ni 2b 2.74 .
3 Zr 8j 4 Zr 8j 3.10 .
3 Zr 8j 5 Zr 8j 3.34 .
3 Zr 8j 6 Zr 8j 3.50 .
3 Zr 8j 7 Zr 8j 5.28 .
3 Zr 8j 8 Zr 8j 3.06 .
3 Zr 8j 9 Fe 2a 2.74 .
3 Zr 8j 10 Fe 2a 2.74 .
3 Zr 8j 11 Ni 2b 2.74 .
3 Zr 8j 12 Ni 2b 2.74 .
4 Zr 8j 5 Zr 8j 3.50 .
4 Zr 8j 6 Zr 8j 3.34 .
4 Zr 8j 7 Zr 8j 3.06 .
4 Zr 8j 8 Zr 8j 5.28 .
4 Zr 8j 9 Fe 2a 2.74 .
4 Zr 8j 10 Fe 2a 2.74 .
4 Zr 8j 11 Ni 2b 2.74 .
4 Zr 8j 12 Ni 2b 2.74 .
5 Zr 8j 6 Zr 8j 3.10 .
5 Zr 8j 7 Zr 8j 3.50 .
5 Zr 8j 8 Zr 8j 3.34 .
5 Zr 8j 9 Fe 2a 2.74 .
5 Zr 8j 10 Fe 2a 2.74 .
5 Zr 8j 11 Ni 2b 2.74 .
5 Zr 8j 12 Ni 2b 2.74 .
6 Zr 8j 7 Zr 8j 3.34 .
6 Zr 8j 8 Zr 8j 3.50 .
6 Zr 8j 9 Fe 2a 2.74 .
6 Zr 8j 10 Fe 2a 2.74 .
6 Zr 8j 11 Ni 2b 2.74 .
6 Zr 8j 12 Ni 2b 2.74 .
7 Zr 8j 8 Zr 8j 3.10 .
7 Zr 8j 9 Fe 2a 2.74 .
7 Zr 8j 10 Fe 2a 2.74 .
7 Zr 8j 11 Ni 2b 2.74 .
7 Zr 8j 12 Ni 2b 2.74 .
8 Zr 8j 9 Fe 2a 2.74 .
8 Zr 8j 10 Fe 2a 2.74 .
8 Zr 8j 11 Ni 2b 2.74 .
8 Zr 8j 12 Ni 2b 2.74 .
9 Fe 2a 10 Fe 2a 5.28 .
9 Fe 2a 11 Ni 2b 2.75 .
9 Fe 2a 12 Ni 2b 4.51 .
10 Fe 2a 11 Ni 2b 4.51 .
10 Fe 2a 12 Ni 2b 2.75 .
11 Ni 2b 12 Ni 2b 5.28 .
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-1215366
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