Material:

Zr5AlNi4

ID:

MMD-3463

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

84

Hermann-Mauguin

P4_2/m

Hall

-P 4c

Point group

4/m

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)

7.2083

b (Å)

7.2083

c (Å)

6.6427

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

345.147

Density (g/cm3)

6.908

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-478.0 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 0.851285 0.684153 0.000000 -0.00 . .
2 Zr 4j 0.315847 0.851285 0.500000 -0.00 . .
3 Zr 4j 0.684153 0.148715 0.500000 -0.00 . .
4 Zr 4j 0.500000 0.500000 0.750000 0.00 . .
5 Zr 2f 0.689593 0.154636 0.000000 -0.00 . .
6 Zr 2f 0.148715 0.315847 0.000000 -0.00 . .
7 Zr 4j 0.845364 0.689593 0.500000 -0.00 . .
8 Zr 4j 0.154636 0.310407 0.500000 -0.00 . .
9 Zr 4j 0.310407 0.845364 0.000000 -0.00 . .
10 Zr 4j 0.500000 0.500000 0.250000 0.00 . .
11 Al 2e 0.000000 0.000000 0.250000 0.00 . .
12 Al 2e 0.000000 0.000000 0.750000 0.00 . .
13 Ni 8k 0.132216 0.620945 0.742405 -0.00 . .
14 Ni 8k 0.620945 0.867784 0.757595 -0.00 . .
15 Ni 8k 0.379055 0.132216 0.757595 -0.00 . .
16 Ni 8k 0.379055 0.132216 0.242405 -0.00 . .
17 Ni 8k 0.867784 0.379055 0.742405 -0.00 . .
18 Ni 8k 0.867784 0.379055 0.257595 -0.00 . .
19 Ni 8k 0.132216 0.620945 0.257595 -0.00 . .
20 Ni 8k 0.620945 0.867784 0.242405 -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 4.87 .
1 Zr 4j 3 Zr 4j 4.87 .
1 Zr 4j 4 Zr 4j 3.31 .
1 Zr 4j 5 Zr 2f 3.59 .
1 Zr 4j 6 Zr 2f 3.41 .
1 Zr 4j 7 Zr 4j 3.32 .
1 Zr 4j 8 Zr 4j 4.80 .
1 Zr 4j 9 Zr 4j 3.51 .
1 Zr 4j 10 Zr 4j 3.31 .
1 Zr 4j 11 Al 2e 3.02 .
1 Zr 4j 12 Al 2e 3.02 .
1 Zr 4j 13 Ni 8k 2.69 .
1 Zr 4j 14 Ni 8k 2.66 .
1 Zr 4j 15 Ni 8k 4.96 .
1 Zr 4j 16 Ni 8k 4.96 .
1 Zr 4j 17 Ni 8k 2.79 .
1 Zr 4j 18 Ni 8k 2.79 .
1 Zr 4j 19 Ni 8k 2.69 .
1 Zr 4j 20 Ni 8k 2.66 .
2 Zr 4j 3 Zr 4j 3.41 .
2 Zr 4j 4 Zr 4j 3.31 .
2 Zr 4j 5 Zr 2f 4.80 .
2 Zr 4j 6 Zr 2f 4.87 .
2 Zr 4j 7 Zr 4j 3.59 .
2 Zr 4j 8 Zr 4j 3.51 .
2 Zr 4j 9 Zr 4j 3.32 .
2 Zr 4j 10 Zr 4j 3.31 .
2 Zr 4j 11 Al 2e 3.02 .
2 Zr 4j 12 Al 2e 3.02 .
2 Zr 4j 13 Ni 8k 2.66 .
2 Zr 4j 14 Ni 8k 2.79 .
2 Zr 4j 15 Ni 8k 2.69 .
2 Zr 4j 16 Ni 8k 2.69 .
2 Zr 4j 17 Ni 8k 4.96 .
2 Zr 4j 18 Ni 8k 4.96 .
2 Zr 4j 19 Ni 8k 2.66 .
2 Zr 4j 20 Ni 8k 2.79 .
3 Zr 4j 4 Zr 4j 3.31 .
3 Zr 4j 5 Zr 2f 3.32 .
3 Zr 4j 6 Zr 2f 4.87 .
3 Zr 4j 7 Zr 4j 3.51 .
3 Zr 4j 8 Zr 4j 3.59 .
3 Zr 4j 9 Zr 4j 4.80 .
3 Zr 4j 10 Zr 4j 3.31 .
3 Zr 4j 11 Al 2e 3.02 .
3 Zr 4j 12 Al 2e 3.02 .
3 Zr 4j 13 Ni 8k 4.96 .
3 Zr 4j 14 Ni 8k 2.69 .
3 Zr 4j 15 Ni 8k 2.79 .
3 Zr 4j 16 Ni 8k 2.79 .
3 Zr 4j 17 Ni 8k 2.66 .
3 Zr 4j 18 Ni 8k 2.66 .
3 Zr 4j 19 Ni 8k 4.96 .
3 Zr 4j 20 Ni 8k 2.69 .
4 Zr 4j 5 Zr 2f 3.29 .
4 Zr 4j 6 Zr 2f 3.31 .
4 Zr 4j 7 Zr 4j 3.29 .
4 Zr 4j 8 Zr 4j 3.29 .
4 Zr 4j 9 Zr 4j 3.29 .
4 Zr 4j 10 Zr 4j 3.32 .
4 Zr 4j 11 Al 2e 6.08 .
4 Zr 4j 12 Al 2e 5.10 .
4 Zr 4j 13 Ni 8k 2.79 .
4 Zr 4j 14 Ni 8k 2.79 .
4 Zr 4j 15 Ni 8k 2.79 .
4 Zr 4j 16 Ni 8k 4.30 .
4 Zr 4j 17 Ni 8k 2.79 .
4 Zr 4j 18 Ni 8k 4.30 .
4 Zr 4j 19 Ni 8k 4.30 .
4 Zr 4j 20 Ni 8k 4.30 .
5 Zr 2f 6 Zr 2f 3.51 .
5 Zr 2f 7 Zr 4j 4.85 .
5 Zr 2f 8 Zr 4j 4.85 .
5 Zr 2f 9 Zr 4j 3.53 .
5 Zr 2f 10 Zr 4j 3.29 .
5 Zr 2f 11 Al 2e 3.00 .
5 Zr 2f 12 Al 2e 3.00 .
5 Zr 2f 13 Ni 8k 4.94 .
5 Zr 2f 14 Ni 8k 2.67 .
5 Zr 2f 15 Ni 8k 2.76 .
5 Zr 2f 16 Ni 8k 2.76 .
5 Zr 2f 17 Ni 8k 2.68 .
5 Zr 2f 18 Ni 8k 2.68 .
5 Zr 2f 19 Ni 8k 4.94 .
5 Zr 2f 20 Ni 8k 2.67 .
6 Zr 2f 7 Zr 4j 4.80 .
6 Zr 2f 8 Zr 4j 3.32 .
6 Zr 2f 9 Zr 4j 3.59 .
6 Zr 2f 10 Zr 4j 3.31 .
6 Zr 2f 11 Al 2e 3.02 .
6 Zr 2f 12 Al 2e 3.02 .
6 Zr 2f 13 Ni 8k 2.79 .
6 Zr 2f 14 Ni 8k 4.96 .
6 Zr 2f 15 Ni 8k 2.66 .
6 Zr 2f 16 Ni 8k 2.66 .
6 Zr 2f 17 Ni 8k 2.69 .
6 Zr 2f 18 Ni 8k 2.69 .
6 Zr 2f 19 Ni 8k 2.79 .
6 Zr 2f 20 Ni 8k 4.96 .
7 Zr 4j 8 Zr 4j 3.53 .
7 Zr 4j 9 Zr 4j 4.85 .
7 Zr 4j 10 Zr 4j 3.29 .
7 Zr 4j 11 Al 2e 3.00 .
7 Zr 4j 12 Al 2e 3.00 .
7 Zr 4j 13 Ni 8k 2.67 .
7 Zr 4j 14 Ni 8k 2.68 .
7 Zr 4j 15 Ni 8k 4.94 .
7 Zr 4j 16 Ni 8k 4.94 .
7 Zr 4j 17 Ni 8k 2.76 .
7 Zr 4j 18 Ni 8k 2.76 .
7 Zr 4j 19 Ni 8k 2.67 .
7 Zr 4j 20 Ni 8k 2.68 .
8 Zr 4j 9 Zr 4j 4.85 .
8 Zr 4j 10 Zr 4j 3.29 .
8 Zr 4j 11 Al 2e 3.00 .
8 Zr 4j 12 Al 2e 3.00 .
8 Zr 4j 13 Ni 8k 2.76 .
8 Zr 4j 14 Ni 8k 4.94 .
8 Zr 4j 15 Ni 8k 2.68 .
8 Zr 4j 16 Ni 8k 2.68 .
8 Zr 4j 17 Ni 8k 2.67 .
8 Zr 4j 18 Ni 8k 2.67 .
8 Zr 4j 19 Ni 8k 2.76 .
8 Zr 4j 20 Ni 8k 4.94 .
9 Zr 4j 10 Zr 4j 3.29 .
9 Zr 4j 11 Al 2e 3.00 .
9 Zr 4j 12 Al 2e 3.00 .
9 Zr 4j 13 Ni 8k 2.68 .
9 Zr 4j 14 Ni 8k 2.76 .
9 Zr 4j 15 Ni 8k 2.67 .
9 Zr 4j 16 Ni 8k 2.67 .
9 Zr 4j 17 Ni 8k 4.94 .
9 Zr 4j 18 Ni 8k 4.94 .
9 Zr 4j 19 Ni 8k 2.68 .
9 Zr 4j 20 Ni 8k 2.76 .
10 Zr 4j 11 Al 2e 5.10 .
10 Zr 4j 12 Al 2e 6.08 .
10 Zr 4j 13 Ni 8k 4.30 .
10 Zr 4j 14 Ni 8k 4.30 .
10 Zr 4j 15 Ni 8k 4.30 .
10 Zr 4j 16 Ni 8k 2.79 .
10 Zr 4j 17 Ni 8k 4.30 .
10 Zr 4j 18 Ni 8k 2.79 .
10 Zr 4j 19 Ni 8k 2.79 .
10 Zr 4j 20 Ni 8k 2.79 .
11 Al 2e 12 Al 2e 3.32 .
11 Al 2e 13 Ni 8k 4.37 .
11 Al 2e 14 Ni 8k 4.37 .
11 Al 2e 15 Ni 8k 4.37 .
11 Al 2e 16 Ni 8k 2.89 .
11 Al 2e 17 Ni 8k 4.37 .
11 Al 2e 18 Ni 8k 2.89 .
11 Al 2e 19 Ni 8k 2.89 .
11 Al 2e 20 Ni 8k 2.89 .
12 Al 2e 13 Ni 8k 2.89 .
12 Al 2e 14 Ni 8k 2.89 .
12 Al 2e 15 Ni 8k 2.89 .
12 Al 2e 16 Ni 8k 4.37 .
12 Al 2e 17 Ni 8k 2.89 .
12 Al 2e 18 Ni 8k 4.37 .
12 Al 2e 19 Ni 8k 4.37 .
12 Al 2e 20 Ni 8k 4.37 .
13 Ni 8k 14 Ni 8k 3.95 .
13 Ni 8k 15 Ni 8k 3.95 .
13 Ni 8k 16 Ni 8k 5.16 .
13 Ni 8k 17 Ni 8k 2.58 .
13 Ni 8k 18 Ni 8k 4.13 .
13 Ni 8k 19 Ni 8k 3.22 .
13 Ni 8k 20 Ni 8k 5.16 .
14 Ni 8k 15 Ni 8k 2.58 .
14 Ni 8k 16 Ni 8k 4.13 .
14 Ni 8k 17 Ni 8k 3.95 .
14 Ni 8k 18 Ni 8k 5.16 .
14 Ni 8k 19 Ni 8k 5.16 .
14 Ni 8k 20 Ni 8k 3.22 .
15 Ni 8k 16 Ni 8k 3.22 .
15 Ni 8k 17 Ni 8k 3.95 .
15 Ni 8k 18 Ni 8k 5.16 .
15 Ni 8k 19 Ni 8k 5.16 .
15 Ni 8k 20 Ni 8k 4.13 .
16 Ni 8k 17 Ni 8k 5.16 .
16 Ni 8k 18 Ni 8k 3.95 .
16 Ni 8k 19 Ni 8k 3.95 .
16 Ni 8k 20 Ni 8k 2.58 .
17 Ni 8k 18 Ni 8k 3.22 .
17 Ni 8k 19 Ni 8k 4.13 .
17 Ni 8k 20 Ni 8k 5.16 .
18 Ni 8k 19 Ni 8k 2.58 .
18 Ni 8k 20 Ni 8k 3.95 .
19 Ni 8k 20 Ni 8k 3.95 .
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-637263
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