Material:

Zr5AlNi4

ID:

MMD-3212

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

118

Hermann-Mauguin

P-4n2

Hall

P -4 -2n

Point group

-42m

Structure data:

Normalized formula

Zr5AlNi4

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

7.2403

b (Å)

7.2403

c (Å)

6.6126

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

346.640

Density (g/cm3)

6.878

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-441.2 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 4g 0.320422 0.820422 0.250000 0.00 . .
2 Zr 4g 0.679578 0.179578 0.250000 0.00 . .
3 Zr 4g 0.179578 0.320422 0.750000 0.00 . .
4 Zr 4g 0.820422 0.679578 0.750000 0.00 . .
5 Zr 4f 0.838738 0.661262 0.250000 0.00 . .
6 Zr 4f 0.161262 0.338738 0.250000 0.00 . .
7 Zr 4f 0.661262 0.161262 0.750000 0.00 . .
8 Zr 4f 0.338738 0.838738 0.750000 0.00 . .
9 Zr 2a 0.000000 0.000000 0.000000 0.00 . .
10 Zr 2a 0.500000 0.500000 0.500000 0.00 . .
11 Al 2b 0.000000 0.000000 0.500000 0.00 . .
12 Al 2b 0.500000 0.500000 0.000000 0.00 . .
13 Ni 8i 0.124815 0.624550 0.976095 0.00 . .
14 Ni 8i 0.875185 0.375450 0.976095 0.00 . .
15 Ni 8i 0.375185 0.124550 0.476095 0.00 . .
16 Ni 8i 0.624815 0.875450 0.476095 0.00 . .
17 Ni 8i 0.875450 0.375185 0.523905 0.00 . .
18 Ni 8i 0.124550 0.624815 0.523905 0.00 . .
19 Ni 8i 0.624550 0.875185 0.023905 0.00 . .
20 Ni 8i 0.375450 0.124815 0.023905 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 4g 2 Zr 4g 3.68 .
1 Zr 4g 3 Zr 4g 5.01 .
1 Zr 4g 4 Zr 4g 5.01 .
1 Zr 4g 5 Zr 4f 3.67 .
1 Zr 4g 6 Zr 4f 3.67 .
1 Zr 4g 7 Zr 4f 4.81 .
1 Zr 4g 8 Zr 4f 3.31 .
1 Zr 4g 9 Zr 2a 3.13 .
1 Zr 4g 10 Zr 2a 3.13 .
1 Zr 4g 11 Al 2b 3.13 .
1 Zr 4g 12 Al 2b 3.13 .
1 Zr 4g 13 Ni 8i 2.70 .
1 Zr 4g 14 Ni 8i 4.90 .
1 Zr 4g 15 Ni 8i 2.69 .
1 Zr 4g 16 Ni 8i 2.69 .
1 Zr 4g 17 Ni 8i 4.90 .
1 Zr 4g 18 Ni 8i 2.70 .
1 Zr 4g 19 Ni 8i 2.69 .
1 Zr 4g 20 Ni 8i 2.69 .
2 Zr 4g 3 Zr 4g 5.01 .
2 Zr 4g 4 Zr 4g 5.01 .
2 Zr 4g 5 Zr 4f 3.67 .
2 Zr 4g 6 Zr 4f 3.67 .
2 Zr 4g 7 Zr 4f 3.31 .
2 Zr 4g 8 Zr 4f 4.81 .
2 Zr 4g 9 Zr 2a 3.13 .
2 Zr 4g 10 Zr 2a 3.13 .
2 Zr 4g 11 Al 2b 3.13 .
2 Zr 4g 12 Al 2b 3.13 .
2 Zr 4g 13 Ni 8i 4.90 .
2 Zr 4g 14 Ni 8i 2.70 .
2 Zr 4g 15 Ni 8i 2.69 .
2 Zr 4g 16 Ni 8i 2.69 .
2 Zr 4g 17 Ni 8i 2.70 .
2 Zr 4g 18 Ni 8i 4.90 .
2 Zr 4g 19 Ni 8i 2.69 .
2 Zr 4g 20 Ni 8i 2.69 .
3 Zr 4g 4 Zr 4g 3.68 .
3 Zr 4g 5 Zr 4f 4.81 .
3 Zr 4g 6 Zr 4f 3.31 .
3 Zr 4g 7 Zr 4f 3.67 .
3 Zr 4g 8 Zr 4f 3.67 .
3 Zr 4g 9 Zr 2a 3.13 .
3 Zr 4g 10 Zr 2a 3.13 .
3 Zr 4g 11 Al 2b 3.13 .
3 Zr 4g 12 Al 2b 3.13 .
3 Zr 4g 13 Ni 8i 2.69 .
3 Zr 4g 14 Ni 8i 2.69 .
3 Zr 4g 15 Ni 8i 2.70 .
3 Zr 4g 16 Ni 8i 4.90 .
3 Zr 4g 17 Ni 8i 2.69 .
3 Zr 4g 18 Ni 8i 2.69 .
3 Zr 4g 19 Ni 8i 4.90 .
3 Zr 4g 20 Ni 8i 2.70 .
4 Zr 4g 5 Zr 4f 3.31 .
4 Zr 4g 6 Zr 4f 4.81 .
4 Zr 4g 7 Zr 4f 3.67 .
4 Zr 4g 8 Zr 4f 3.67 .
4 Zr 4g 9 Zr 2a 3.13 .
4 Zr 4g 10 Zr 2a 3.13 .
4 Zr 4g 11 Al 2b 3.13 .
4 Zr 4g 12 Al 2b 3.13 .
4 Zr 4g 13 Ni 8i 2.69 .
4 Zr 4g 14 Ni 8i 2.69 .
4 Zr 4g 15 Ni 8i 4.90 .
4 Zr 4g 16 Ni 8i 2.70 .
4 Zr 4g 17 Ni 8i 2.69 .
4 Zr 4g 18 Ni 8i 2.69 .
4 Zr 4g 19 Ni 8i 2.70 .
4 Zr 4g 20 Ni 8i 4.90 .
5 Zr 4f 6 Zr 4f 3.30 .
5 Zr 4f 7 Zr 4f 5.07 .
5 Zr 4f 8 Zr 4f 5.07 .
5 Zr 4f 9 Zr 2a 3.18 .
5 Zr 4f 10 Zr 2a 3.18 .
5 Zr 4f 11 Al 2b 3.18 .
5 Zr 4f 12 Al 2b 3.18 .
5 Zr 4f 13 Ni 8i 2.76 .
5 Zr 4f 14 Ni 8i 2.76 .
5 Zr 4f 15 Ni 8i 4.98 .
5 Zr 4f 16 Ni 8i 2.65 .
5 Zr 4f 17 Ni 8i 2.76 .
5 Zr 4f 18 Ni 8i 2.76 .
5 Zr 4f 19 Ni 8i 2.65 .
5 Zr 4f 20 Ni 8i 4.98 .
6 Zr 4f 7 Zr 4f 5.07 .
6 Zr 4f 8 Zr 4f 5.07 .
6 Zr 4f 9 Zr 2a 3.18 .
6 Zr 4f 10 Zr 2a 3.18 .
6 Zr 4f 11 Al 2b 3.18 .
6 Zr 4f 12 Al 2b 3.18 .
6 Zr 4f 13 Ni 8i 2.76 .
6 Zr 4f 14 Ni 8i 2.76 .
6 Zr 4f 15 Ni 8i 2.65 .
6 Zr 4f 16 Ni 8i 4.98 .
6 Zr 4f 17 Ni 8i 2.76 .
6 Zr 4f 18 Ni 8i 2.76 .
6 Zr 4f 19 Ni 8i 4.98 .
6 Zr 4f 20 Ni 8i 2.65 .
7 Zr 4f 8 Zr 4f 3.30 .
7 Zr 4f 9 Zr 2a 3.18 .
7 Zr 4f 10 Zr 2a 3.18 .
7 Zr 4f 11 Al 2b 3.18 .
7 Zr 4f 12 Al 2b 3.18 .
7 Zr 4f 13 Ni 8i 4.98 .
7 Zr 4f 14 Ni 8i 2.65 .
7 Zr 4f 15 Ni 8i 2.76 .
7 Zr 4f 16 Ni 8i 2.76 .
7 Zr 4f 17 Ni 8i 2.65 .
7 Zr 4f 18 Ni 8i 4.98 .
7 Zr 4f 19 Ni 8i 2.76 .
7 Zr 4f 20 Ni 8i 2.76 .
8 Zr 4f 9 Zr 2a 3.18 .
8 Zr 4f 10 Zr 2a 3.18 .
8 Zr 4f 11 Al 2b 3.18 .
8 Zr 4f 12 Al 2b 3.18 .
8 Zr 4f 13 Ni 8i 2.65 .
8 Zr 4f 14 Ni 8i 4.98 .
8 Zr 4f 15 Ni 8i 2.76 .
8 Zr 4f 16 Ni 8i 2.76 .
8 Zr 4f 17 Ni 8i 4.98 .
8 Zr 4f 18 Ni 8i 2.65 .
8 Zr 4f 19 Ni 8i 2.76 .
8 Zr 4f 20 Ni 8i 2.76 .
9 Zr 2a 10 Zr 2a 6.09 .
9 Zr 2a 11 Al 2b 3.31 .
9 Zr 2a 12 Al 2b 5.12 .
9 Zr 2a 13 Ni 8i 2.87 .
9 Zr 2a 14 Ni 8i 2.87 .
9 Zr 2a 15 Ni 8i 4.25 .
9 Zr 2a 16 Ni 8i 4.25 .
9 Zr 2a 17 Ni 8i 4.25 .
9 Zr 2a 18 Ni 8i 4.25 .
9 Zr 2a 19 Ni 8i 2.87 .
9 Zr 2a 20 Ni 8i 2.87 .
10 Zr 2a 11 Al 2b 5.12 .
10 Zr 2a 12 Al 2b 3.31 .
10 Zr 2a 13 Ni 8i 4.25 .
10 Zr 2a 14 Ni 8i 4.25 .
10 Zr 2a 15 Ni 8i 2.87 .
10 Zr 2a 16 Ni 8i 2.87 .
10 Zr 2a 17 Ni 8i 2.87 .
10 Zr 2a 18 Ni 8i 2.87 .
10 Zr 2a 19 Ni 8i 4.25 .
10 Zr 2a 20 Ni 8i 4.25 .
11 Al 2b 12 Al 2b 6.09 .
11 Al 2b 13 Ni 8i 4.26 .
11 Al 2b 14 Ni 8i 4.26 .
11 Al 2b 15 Ni 8i 2.87 .
11 Al 2b 16 Ni 8i 2.87 .
11 Al 2b 17 Ni 8i 2.87 .
11 Al 2b 18 Ni 8i 2.87 .
11 Al 2b 19 Ni 8i 4.26 .
11 Al 2b 20 Ni 8i 4.26 .
12 Al 2b 13 Ni 8i 2.87 .
12 Al 2b 14 Ni 8i 2.87 .
12 Al 2b 15 Ni 8i 4.26 .
12 Al 2b 16 Ni 8i 4.26 .
12 Al 2b 17 Ni 8i 4.26 .
12 Al 2b 18 Ni 8i 4.26 .
12 Al 2b 19 Ni 8i 2.87 .
12 Al 2b 20 Ni 8i 2.87 .
13 Ni 8i 14 Ni 8i 2.55 .
13 Ni 8i 15 Ni 8i 5.23 .
13 Ni 8i 16 Ni 8i 5.23 .
13 Ni 8i 17 Ni 8i 3.93 .
13 Ni 8i 18 Ni 8i 2.99 .
13 Ni 8i 19 Ni 8i 4.06 .
13 Ni 8i 20 Ni 8i 4.06 .
14 Ni 8i 15 Ni 8i 5.23 .
14 Ni 8i 16 Ni 8i 5.23 .
14 Ni 8i 17 Ni 8i 2.99 .
14 Ni 8i 18 Ni 8i 3.93 .
14 Ni 8i 19 Ni 8i 4.06 .
14 Ni 8i 20 Ni 8i 4.06 .
15 Ni 8i 16 Ni 8i 2.55 .
15 Ni 8i 17 Ni 8i 4.06 .
15 Ni 8i 18 Ni 8i 4.06 .
15 Ni 8i 19 Ni 8i 3.93 .
15 Ni 8i 20 Ni 8i 2.99 .
16 Ni 8i 17 Ni 8i 4.06 .
16 Ni 8i 18 Ni 8i 4.06 .
16 Ni 8i 19 Ni 8i 2.99 .
16 Ni 8i 20 Ni 8i 3.93 .
17 Ni 8i 18 Ni 8i 2.55 .
17 Ni 8i 19 Ni 8i 5.23 .
17 Ni 8i 20 Ni 8i 5.23 .
18 Ni 8i 19 Ni 8i 5.23 .
18 Ni 8i 20 Ni 8i 5.23 .
19 Ni 8i 20 Ni 8i 2.55 .
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-1215365
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