Material:

ScAl2Ni

ID:

MMD-3357

Explore database:

Compounds with the same formula: ScAl2Ni (1 entry found)
Compounds with the same elements: Sc-Al-Ni (4 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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

ScAl2Ni

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.0113

b (Å)

9.5449

c (Å)

6.6860

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

255.990

Density (g/cm3)

4.090

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-658.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: ScAl2Ni

1 entry found

Compounds with the same elements: Sc-Al-Ni

4 entries found

Binary compounds in Sc-Al system

No entries found

Binary compounds in Sc-Ni system

7 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 Sc 4c 0.000000 0.432876 0.750000 -0.00 . .
2 Sc 4c 0.500000 0.067124 0.250000 -0.00 . .
3 Sc 4c 0.500000 0.932876 0.750000 -0.00 . .
4 Sc 4c 0.000000 0.567124 0.250000 -0.00 . .
5 Al 8f 0.000000 0.145942 0.949267 -0.00 . .
6 Al 8f 0.500000 0.354058 0.050733 -0.00 . .
7 Al 8f 0.500000 0.354058 0.449267 -0.00 . .
8 Al 8f 0.000000 0.145942 0.550733 -0.00 . .
9 Al 8f 0.500000 0.645942 0.949267 -0.00 . .
10 Al 8f 0.000000 0.854058 0.050733 -0.00 . .
11 Al 8f 0.000000 0.854058 0.449267 -0.00 . .
12 Al 8f 0.500000 0.645942 0.550733 -0.00 . .
13 Ni 4c 0.500000 0.210483 0.750000 0.00 . .
14 Ni 4c 0.000000 0.289517 0.250000 0.00 . .
15 Ni 4c 0.000000 0.710483 0.750000 0.00 . .
16 Ni 4c 0.500000 0.789517 0.250000 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 Sc 4c 2 Sc 4c 5.23 .
1 Sc 4c 3 Sc 4c 5.18 .
1 Sc 4c 4 Sc 4c 3.58 .
1 Sc 4c 5 Al 8f 3.05 .
1 Sc 4c 6 Al 8f 2.94 .
1 Sc 4c 7 Al 8f 2.94 .
1 Sc 4c 8 Al 8f 3.05 .
1 Sc 4c 9 Al 8f 3.15 .
1 Sc 4c 10 Al 8f 4.49 .
1 Sc 4c 11 Al 8f 4.49 .
1 Sc 4c 12 Al 8f 3.15 .
1 Sc 4c 13 Ni 4c 2.92 .
1 Sc 4c 14 Ni 4c 3.61 .
1 Sc 4c 15 Ni 4c 2.65 .
1 Sc 4c 16 Ni 4c 5.18 .
2 Sc 4c 3 Sc 4c 3.58 .
2 Sc 4c 4 Sc 4c 5.18 .
2 Sc 4c 5 Al 8f 2.94 .
2 Sc 4c 6 Al 8f 3.05 .
2 Sc 4c 7 Al 8f 3.05 .
2 Sc 4c 8 Al 8f 2.94 .
2 Sc 4c 9 Al 8f 4.49 .
2 Sc 4c 10 Al 8f 3.15 .
2 Sc 4c 11 Al 8f 3.15 .
2 Sc 4c 12 Al 8f 4.49 .
2 Sc 4c 13 Ni 4c 3.61 .
2 Sc 4c 14 Ni 4c 2.92 .
2 Sc 4c 15 Ni 4c 5.18 .
2 Sc 4c 16 Ni 4c 2.65 .
3 Sc 4c 4 Sc 4c 5.23 .
3 Sc 4c 5 Al 8f 3.15 .
3 Sc 4c 6 Al 8f 4.49 .
3 Sc 4c 7 Al 8f 4.49 .
3 Sc 4c 8 Al 8f 3.15 .
3 Sc 4c 9 Al 8f 3.05 .
3 Sc 4c 10 Al 8f 2.94 .
3 Sc 4c 11 Al 8f 2.94 .
3 Sc 4c 12 Al 8f 3.05 .
3 Sc 4c 13 Ni 4c 2.65 .
3 Sc 4c 14 Ni 4c 5.18 .
3 Sc 4c 15 Ni 4c 2.92 .
3 Sc 4c 16 Ni 4c 3.61 .
4 Sc 4c 5 Al 8f 4.49 .
4 Sc 4c 6 Al 8f 3.15 .
4 Sc 4c 7 Al 8f 3.15 .
4 Sc 4c 8 Al 8f 4.49 .
4 Sc 4c 9 Al 8f 2.94 .
4 Sc 4c 10 Al 8f 3.05 .
4 Sc 4c 11 Al 8f 3.05 .
4 Sc 4c 12 Al 8f 2.94 .
4 Sc 4c 13 Ni 4c 5.18 .
4 Sc 4c 14 Ni 4c 2.65 .
4 Sc 4c 15 Ni 4c 3.61 .
4 Sc 4c 16 Ni 4c 2.92 .
5 Al 8f 6 Al 8f 2.90 .
5 Al 8f 7 Al 8f 4.38 .
5 Al 8f 8 Al 8f 2.66 .
5 Al 8f 9 Al 8f 5.18 .
5 Al 8f 10 Al 8f 2.87 .
5 Al 8f 11 Al 8f 4.35 .
5 Al 8f 12 Al 8f 5.82 .
5 Al 8f 13 Ni 4c 2.49 .
5 Al 8f 14 Ni 4c 2.43 .
5 Al 8f 15 Ni 4c 4.36 .
5 Al 8f 16 Ni 4c 4.43 .
6 Al 8f 7 Al 8f 2.66 .
6 Al 8f 8 Al 8f 4.38 .
6 Al 8f 9 Al 8f 2.87 .
6 Al 8f 10 Al 8f 5.18 .
6 Al 8f 11 Al 8f 5.82 .
6 Al 8f 12 Al 8f 4.35 .
6 Al 8f 13 Ni 4c 2.43 .
6 Al 8f 14 Ni 4c 2.49 .
6 Al 8f 15 Ni 4c 4.43 .
6 Al 8f 16 Ni 4c 4.36 .
7 Al 8f 8 Al 8f 2.90 .
7 Al 8f 9 Al 8f 4.35 .
7 Al 8f 10 Al 8f 5.82 .
7 Al 8f 11 Al 8f 5.18 .
7 Al 8f 12 Al 8f 2.87 .
7 Al 8f 13 Ni 4c 2.43 .
7 Al 8f 14 Ni 4c 2.49 .
7 Al 8f 15 Ni 4c 4.43 .
7 Al 8f 16 Ni 4c 4.36 .
8 Al 8f 9 Al 8f 5.82 .
8 Al 8f 10 Al 8f 4.35 .
8 Al 8f 11 Al 8f 2.87 .
8 Al 8f 12 Al 8f 5.18 .
8 Al 8f 13 Ni 4c 2.49 .
8 Al 8f 14 Ni 4c 2.43 .
8 Al 8f 15 Ni 4c 4.36 .
8 Al 8f 16 Ni 4c 4.43 .
9 Al 8f 10 Al 8f 2.90 .
9 Al 8f 11 Al 8f 4.38 .
9 Al 8f 12 Al 8f 2.66 .
9 Al 8f 13 Ni 4c 4.36 .
9 Al 8f 14 Ni 4c 4.43 .
9 Al 8f 15 Ni 4c 2.49 .
9 Al 8f 16 Ni 4c 2.43 .
10 Al 8f 11 Al 8f 2.66 .
10 Al 8f 12 Al 8f 4.38 .
10 Al 8f 13 Ni 4c 4.43 .
10 Al 8f 14 Ni 4c 4.36 .
10 Al 8f 15 Ni 4c 2.43 .
10 Al 8f 16 Ni 4c 2.49 .
11 Al 8f 12 Al 8f 2.90 .
11 Al 8f 13 Ni 4c 4.43 .
11 Al 8f 14 Ni 4c 4.36 .
11 Al 8f 15 Ni 4c 2.43 .
11 Al 8f 16 Ni 4c 2.49 .
12 Al 8f 13 Ni 4c 4.36 .
12 Al 8f 14 Ni 4c 4.43 .
12 Al 8f 15 Ni 4c 2.49 .
12 Al 8f 16 Ni 4c 2.43 .
13 Ni 4c 14 Ni 4c 3.97 .
13 Ni 4c 15 Ni 4c 5.18 .
13 Ni 4c 16 Ni 4c 5.23 .
14 Ni 4c 15 Ni 4c 5.23 .
14 Ni 4c 16 Ni 4c 5.18 .
15 Ni 4c 16 Ni 4c 3.97 .
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-12781
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