Material:

Zr5AlNi4

ID:

MMD-3355

Explore database:

Compounds with the same formula: Zr5AlNi4 (3 entries found)
Compounds with the same elements: Zr-Al-Ni (11 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

83

Hermann-Mauguin

P4/m

Hall

-P 4

Point group

4/m

Structure data:

Normalized formula

Zr5AlNi4

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

4

Structure search

MP

Lattice parameters:

a (Å)

7.1893

b (Å)

7.1893

c (Å)

3.3595

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

173.636

Density (g/cm3)

6.865

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-478.3 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: Zr5AlNi4

3 entries found

Compounds with the same elements: Zr-Al-Ni

11 entries found

Binary compounds in Zr-Al system

No entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Al-Ni system

13 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 Zr 4j 0.146931 0.311003 0.000000 -0.00 . .
2 Zr 4j 0.688997 0.146931 0.000000 -0.00 . .
3 Zr 4j 0.311003 0.853069 0.000000 -0.00 . .
4 Zr 4j 0.500000 0.500000 0.500000 0.00 . .
5 Zr 1d 0.853069 0.688997 0.000000 -0.00 . .
6 Al 1b 0.000000 0.000000 0.500000 0.00 . .
7 Ni 4k 0.867828 0.377963 0.500000 0.00 . .
8 Ni 4k 0.377963 0.132172 0.500000 0.00 . .
9 Ni 4k 0.622037 0.867828 0.500000 0.00 . .
10 Ni 4k 0.132172 0.622037 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 4j 2 Zr 4j 3.50 .
1 Zr 4j 3 Zr 4j 3.50 .
1 Zr 4j 4 Zr 4j 3.33 .
1 Zr 4j 5 Zr 1d 3.44 .
1 Zr 4j 6 Al 1b 2.99 .
1 Zr 4j 7 Ni 4k 2.66 .
1 Zr 4j 8 Ni 4k 2.69 .
1 Zr 4j 9 Ni 4k 4.96 .
1 Zr 4j 10 Ni 4k 2.80 .
2 Zr 4j 3 Zr 4j 3.44 .
2 Zr 4j 4 Zr 4j 3.33 .
2 Zr 4j 5 Zr 1d 3.50 .
2 Zr 4j 6 Al 1b 2.99 .
2 Zr 4j 7 Ni 4k 2.69 .
2 Zr 4j 8 Ni 4k 2.80 .
2 Zr 4j 9 Ni 4k 2.66 .
2 Zr 4j 10 Ni 4k 4.96 .
3 Zr 4j 4 Zr 4j 3.33 .
3 Zr 4j 5 Zr 1d 3.50 .
3 Zr 4j 6 Al 1b 2.99 .
3 Zr 4j 7 Ni 4k 4.96 .
3 Zr 4j 8 Ni 4k 2.66 .
3 Zr 4j 9 Ni 4k 2.80 .
3 Zr 4j 10 Ni 4k 2.69 .
4 Zr 4j 5 Zr 1d 3.33 .
4 Zr 4j 6 Al 1b 5.08 .
4 Zr 4j 7 Ni 4k 2.79 .
4 Zr 4j 8 Ni 4k 2.79 .
4 Zr 4j 9 Ni 4k 2.79 .
4 Zr 4j 10 Ni 4k 2.79 .
5 Zr 1d 6 Al 1b 2.99 .
5 Zr 1d 7 Ni 4k 2.80 .
5 Zr 1d 8 Ni 4k 4.96 .
5 Zr 1d 9 Ni 4k 2.69 .
5 Zr 1d 10 Ni 4k 2.66 .
6 Al 1b 7 Ni 4k 2.88 .
6 Al 1b 8 Ni 4k 2.88 .
6 Al 1b 9 Ni 4k 2.88 .
6 Al 1b 10 Ni 4k 2.88 .
7 Ni 4k 8 Ni 4k 3.94 .
7 Ni 4k 9 Ni 4k 3.94 .
7 Ni 4k 10 Ni 4k 2.59 .
8 Ni 4k 9 Ni 4k 2.59 .
8 Ni 4k 10 Ni 4k 3.94 .
9 Ni 4k 10 Ni 4k 3.94 .
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-1256151
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