Material:

Zr2Al3Ni

ID:

MMD-3217

Explore database:

Compounds with the same formula: Zr2Al3Ni (1 entry 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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Zr2Al3Ni

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.2833

b (Å)

5.2833

c (Å)

12.4154

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

300.120

Density (g/cm3)

5.346

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-588.8 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: Zr2Al3Ni

1 entry 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

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 6c 0.666667 0.333333 0.959269 0.00 . .
2 Zr 6c 0.666667 0.333333 0.707397 0.00 . .
3 Zr 6c 0.333333 0.666667 0.292603 0.00 . .
4 Zr 6c 0.333333 0.666667 0.040731 0.00 . .
5 Zr 6c 0.000000 0.000000 0.625936 0.00 . .
6 Zr 6c 0.000000 0.000000 0.374064 0.00 . .
7 Al 9d 0.333333 0.166667 0.166667 -0.00 . .
8 Al 9d 0.833333 0.166667 0.166667 -0.00 . .
9 Al 9d 0.833333 0.666667 0.166667 -0.00 . .
10 Al 9d 0.000000 0.500000 0.500000 -0.00 . .
11 Al 9d 0.500000 0.500000 0.500000 -0.00 . .
12 Al 9d 0.500000 0.000000 0.500000 -0.00 . .
13 Al 9d 0.666667 0.833333 0.833333 -0.00 . .
14 Al 9d 0.166667 0.833333 0.833333 -0.00 . .
15 Al 9d 0.166667 0.333333 0.833333 -0.00 . .
16 Ni 3a 0.666667 0.333333 0.333333 0.00 . .
17 Ni 3a 0.333333 0.666667 0.666667 0.00 . .
18 Ni 3a 0.000000 0.000000 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 6c 2 Zr 6c 3.13 .
1 Zr 6c 3 Zr 6c 5.14 .
1 Zr 6c 4 Zr 6c 3.21 .
1 Zr 6c 5 Zr 6c 5.14 .
1 Zr 6c 6 Zr 6c 5.99 .
1 Zr 6c 7 Al 9d 2.99 .
1 Zr 6c 8 Al 9d 2.99 .
1 Zr 6c 9 Al 9d 2.99 .
1 Zr 6c 10 Al 9d 5.90 .
1 Zr 6c 11 Al 9d 5.90 .
1 Zr 6c 12 Al 9d 5.90 .
1 Zr 6c 13 Al 9d 3.07 .
1 Zr 6c 14 Al 9d 3.07 .
1 Zr 6c 15 Al 9d 3.07 .
1 Zr 6c 16 Ni 3a 4.64 .
1 Zr 6c 17 Ni 3a 4.74 .
1 Zr 6c 18 Ni 3a 3.09 .
2 Zr 6c 3 Zr 6c 5.99 .
2 Zr 6c 4 Zr 6c 5.14 .
2 Zr 6c 5 Zr 6c 3.21 .
2 Zr 6c 6 Zr 6c 5.14 .
2 Zr 6c 7 Al 9d 5.90 .
2 Zr 6c 8 Al 9d 5.90 .
2 Zr 6c 9 Al 9d 5.90 .
2 Zr 6c 10 Al 9d 2.99 .
2 Zr 6c 11 Al 9d 2.99 .
2 Zr 6c 12 Al 9d 2.99 .
2 Zr 6c 13 Al 9d 3.07 .
2 Zr 6c 14 Al 9d 3.07 .
2 Zr 6c 15 Al 9d 3.07 .
2 Zr 6c 16 Ni 3a 4.64 .
2 Zr 6c 17 Ni 3a 3.09 .
2 Zr 6c 18 Ni 3a 4.74 .
3 Zr 6c 4 Zr 6c 3.13 .
3 Zr 6c 5 Zr 6c 5.14 .
3 Zr 6c 6 Zr 6c 3.21 .
3 Zr 6c 7 Al 9d 3.07 .
3 Zr 6c 8 Al 9d 3.07 .
3 Zr 6c 9 Al 9d 3.07 .
3 Zr 6c 10 Al 9d 2.99 .
3 Zr 6c 11 Al 9d 2.99 .
3 Zr 6c 12 Al 9d 2.99 .
3 Zr 6c 13 Al 9d 5.90 .
3 Zr 6c 14 Al 9d 5.90 .
3 Zr 6c 15 Al 9d 5.90 .
3 Zr 6c 16 Ni 3a 3.09 .
3 Zr 6c 17 Ni 3a 4.64 .
3 Zr 6c 18 Ni 3a 4.74 .
4 Zr 6c 5 Zr 6c 5.99 .
4 Zr 6c 6 Zr 6c 5.14 .
4 Zr 6c 7 Al 9d 3.07 .
4 Zr 6c 8 Al 9d 3.07 .
4 Zr 6c 9 Al 9d 3.07 .
4 Zr 6c 10 Al 9d 5.90 .
4 Zr 6c 11 Al 9d 5.90 .
4 Zr 6c 12 Al 9d 5.90 .
4 Zr 6c 13 Al 9d 2.99 .
4 Zr 6c 14 Al 9d 2.99 .
4 Zr 6c 15 Al 9d 2.99 .
4 Zr 6c 16 Ni 3a 4.74 .
4 Zr 6c 17 Ni 3a 4.64 .
4 Zr 6c 18 Ni 3a 3.09 .
5 Zr 6c 6 Zr 6c 3.13 .
5 Zr 6c 7 Al 9d 5.90 .
5 Zr 6c 8 Al 9d 5.90 .
5 Zr 6c 9 Al 9d 5.90 .
5 Zr 6c 10 Al 9d 3.07 .
5 Zr 6c 11 Al 9d 3.07 .
5 Zr 6c 12 Al 9d 3.07 .
5 Zr 6c 13 Al 9d 2.99 .
5 Zr 6c 14 Al 9d 2.99 .
5 Zr 6c 15 Al 9d 2.99 .
5 Zr 6c 16 Ni 3a 4.74 .
5 Zr 6c 17 Ni 3a 3.09 .
5 Zr 6c 18 Ni 3a 4.64 .
6 Zr 6c 7 Al 9d 2.99 .
6 Zr 6c 8 Al 9d 2.99 .
6 Zr 6c 9 Al 9d 2.99 .
6 Zr 6c 10 Al 9d 3.07 .
6 Zr 6c 11 Al 9d 3.07 .
6 Zr 6c 12 Al 9d 3.07 .
6 Zr 6c 13 Al 9d 5.90 .
6 Zr 6c 14 Al 9d 5.90 .
6 Zr 6c 15 Al 9d 5.90 .
6 Zr 6c 16 Ni 3a 3.09 .
6 Zr 6c 17 Ni 3a 4.74 .
6 Zr 6c 18 Ni 3a 4.64 .
7 Al 9d 8 Al 9d 2.64 .
7 Al 9d 9 Al 9d 2.64 .
7 Al 9d 10 Al 9d 5.14 .
7 Al 9d 11 Al 9d 4.41 .
7 Al 9d 12 Al 9d 4.41 .
7 Al 9d 13 Al 9d 5.14 .
7 Al 9d 14 Al 9d 4.41 .
7 Al 9d 15 Al 9d 4.41 .
7 Al 9d 16 Ni 3a 2.57 .
7 Al 9d 17 Ni 3a 6.75 .
7 Al 9d 18 Ni 3a 2.57 .
8 Al 9d 9 Al 9d 2.64 .
8 Al 9d 10 Al 9d 4.41 .
8 Al 9d 11 Al 9d 5.14 .
8 Al 9d 12 Al 9d 4.41 .
8 Al 9d 13 Al 9d 4.41 .
8 Al 9d 14 Al 9d 5.14 .
8 Al 9d 15 Al 9d 4.41 .
8 Al 9d 16 Ni 3a 2.57 .
8 Al 9d 17 Ni 3a 6.75 .
8 Al 9d 18 Ni 3a 2.57 .
9 Al 9d 10 Al 9d 4.41 .
9 Al 9d 11 Al 9d 4.41 .
9 Al 9d 12 Al 9d 5.14 .
9 Al 9d 13 Al 9d 4.41 .
9 Al 9d 14 Al 9d 4.41 .
9 Al 9d 15 Al 9d 5.14 .
9 Al 9d 16 Ni 3a 2.57 .
9 Al 9d 17 Ni 3a 6.75 .
9 Al 9d 18 Ni 3a 2.57 .
10 Al 9d 11 Al 9d 2.64 .
10 Al 9d 12 Al 9d 2.64 .
10 Al 9d 13 Al 9d 5.14 .
10 Al 9d 14 Al 9d 4.41 .
10 Al 9d 15 Al 9d 4.41 .
10 Al 9d 16 Ni 3a 2.57 .
10 Al 9d 17 Ni 3a 2.57 .
10 Al 9d 18 Ni 3a 6.75 .
11 Al 9d 12 Al 9d 2.64 .
11 Al 9d 13 Al 9d 4.41 .
11 Al 9d 14 Al 9d 5.14 .
11 Al 9d 15 Al 9d 4.41 .
11 Al 9d 16 Ni 3a 2.57 .
11 Al 9d 17 Ni 3a 2.57 .
11 Al 9d 18 Ni 3a 6.75 .
12 Al 9d 13 Al 9d 4.41 .
12 Al 9d 14 Al 9d 4.41 .
12 Al 9d 15 Al 9d 5.14 .
12 Al 9d 16 Ni 3a 2.57 .
12 Al 9d 17 Ni 3a 2.57 .
12 Al 9d 18 Ni 3a 6.75 .
13 Al 9d 14 Al 9d 2.64 .
13 Al 9d 15 Al 9d 2.64 .
13 Al 9d 16 Ni 3a 6.75 .
13 Al 9d 17 Ni 3a 2.57 .
13 Al 9d 18 Ni 3a 2.57 .
14 Al 9d 15 Al 9d 2.64 .
14 Al 9d 16 Ni 3a 6.75 .
14 Al 9d 17 Ni 3a 2.57 .
14 Al 9d 18 Ni 3a 2.57 .
15 Al 9d 16 Ni 3a 6.75 .
15 Al 9d 17 Ni 3a 2.57 .
15 Al 9d 18 Ni 3a 2.57 .
16 Ni 3a 17 Ni 3a 5.14 .
16 Ni 3a 18 Ni 3a 5.14 .
17 Ni 3a 18 Ni 3a 5.14 .
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-1215477
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