Material:

ScAlNi

ID:

MMD-3258

Explore database:

Compounds with the same formula: ScAlNi (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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

ScAlNi

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

8.1862

b (Å)

5.1737

c (Å)

8.8217

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

373.626

Density (g/cm3)

4.645

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-596.0 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: ScAlNi

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 0.667021 0.203107 -0.00 . .
2 Sc 4c 0.000000 0.331002 0.325360 -0.00 . .
3 Sc 4c 0.000000 0.331002 0.674640 -0.00 . .
4 Sc 4c 0.000000 0.667021 0.796893 -0.00 . .
5 Sc 4c 0.500000 0.167021 0.203107 -0.00 . .
6 Sc 4c 0.500000 0.831002 0.325360 -0.00 . .
7 Sc 4c 0.500000 0.831002 0.674640 -0.00 . .
8 Sc 4c 0.500000 0.167021 0.796893 -0.00 . .
9 Al 4c 0.000000 0.006079 0.263947 0.00 . .
10 Al 4c 0.000000 0.006079 0.736053 0.00 . .
11 Al 4c 0.244030 0.412176 0.000000 0.00 . .
12 Al 4c 0.755970 0.412176 0.000000 0.00 . .
13 Al 4d 0.500000 0.506079 0.263947 0.00 . .
14 Al 4d 0.500000 0.506079 0.736053 0.00 . .
15 Al 4d 0.744030 0.912176 0.000000 0.00 . .
16 Al 4d 0.255970 0.912176 0.000000 0.00 . .
17 Ni 2a 0.000000 0.166662 0.000000 -0.00 . .
18 Ni 2a 0.759406 0.585617 0.500000 0.00 . .
19 Ni 4e 0.240594 0.585617 0.500000 0.00 . .
20 Ni 4e 0.000000 0.829598 0.500000 0.00 . .
21 Ni 4e 0.500000 0.666667 0.000000 -0.00 . .
22 Ni 4e 0.259406 0.085617 0.500000 0.00 . .
23 Ni 2b 0.740594 0.085617 0.500000 0.00 . .
24 Ni 2b 0.500000 0.329598 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 Sc 4c 2 Sc 4c 2.05 .
1 Sc 4c 3 Sc 4c 4.51 .
1 Sc 4c 4 Sc 4c 3.58 .
1 Sc 4c 5 Sc 4c 4.84 .
1 Sc 4c 6 Sc 4c 4.32 .
1 Sc 4c 7 Sc 4c 5.90 .
1 Sc 4c 8 Sc 4c 6.02 .
1 Sc 4c 9 Al 4c 1.83 .
1 Sc 4c 10 Al 4c 4.48 .
1 Sc 4c 11 Al 4c 2.99 .
1 Sc 4c 12 Al 4c 2.99 .
1 Sc 4c 13 Al 4d 4.21 .
1 Sc 4c 14 Al 4d 5.87 .
1 Sc 4c 15 Al 4d 3.03 .
1 Sc 4c 16 Al 4d 3.03 .
1 Sc 4c 17 Ni 2a 3.15 .
1 Sc 4c 18 Ni 2a 3.30 .
1 Sc 4c 19 Ni 4e 3.30 .
1 Sc 4c 20 Ni 4e 2.75 .
1 Sc 4c 21 Ni 4e 4.47 .
1 Sc 4c 22 Ni 4e 4.01 .
1 Sc 4c 23 Ni 2b 4.01 .
1 Sc 4c 24 Ni 2b 5.16 .
2 Sc 4c 3 Sc 4c 3.08 .
2 Sc 4c 4 Sc 4c 4.51 .
2 Sc 4c 5 Sc 4c 4.32 .
2 Sc 4c 6 Sc 4c 4.84 .
2 Sc 4c 7 Sc 4c 5.74 .
2 Sc 4c 8 Sc 4c 5.90 .
2 Sc 4c 9 Al 4c 1.77 .
2 Sc 4c 10 Al 4c 3.99 .
2 Sc 4c 11 Al 4c 3.52 .
2 Sc 4c 12 Al 4c 3.52 .
2 Sc 4c 13 Al 4d 4.23 .
2 Sc 4c 14 Al 4d 5.54 .
2 Sc 4c 15 Al 4d 4.16 .
2 Sc 4c 16 Al 4d 4.16 .
2 Sc 4c 17 Ni 2a 2.99 .
2 Sc 4c 18 Ni 2a 2.83 .
2 Sc 4c 19 Ni 4e 2.83 .
2 Sc 4c 20 Ni 4e 3.00 .
2 Sc 4c 21 Ni 4e 5.29 .
2 Sc 4c 22 Ni 4e 2.91 .
2 Sc 4c 23 Ni 2b 2.91 .
2 Sc 4c 24 Ni 2b 4.37 .
3 Sc 4c 4 Sc 4c 2.05 .
3 Sc 4c 5 Sc 4c 5.90 .
3 Sc 4c 6 Sc 4c 5.74 .
3 Sc 4c 7 Sc 4c 4.84 .
3 Sc 4c 8 Sc 4c 4.32 .
3 Sc 4c 9 Al 4c 3.99 .
3 Sc 4c 10 Al 4c 1.77 .
3 Sc 4c 11 Al 4c 3.52 .
3 Sc 4c 12 Al 4c 3.52 .
3 Sc 4c 13 Al 4d 5.54 .
3 Sc 4c 14 Al 4d 4.23 .
3 Sc 4c 15 Al 4d 4.16 .
3 Sc 4c 16 Al 4d 4.16 .
3 Sc 4c 17 Ni 2a 2.99 .
3 Sc 4c 18 Ni 2a 2.83 .
3 Sc 4c 19 Ni 4e 2.83 .
3 Sc 4c 20 Ni 4e 3.00 .
3 Sc 4c 21 Ni 4e 5.29 .
3 Sc 4c 22 Ni 4e 2.91 .
3 Sc 4c 23 Ni 2b 2.91 .
3 Sc 4c 24 Ni 2b 4.37 .
4 Sc 4c 5 Sc 4c 6.02 .
4 Sc 4c 6 Sc 4c 5.90 .
4 Sc 4c 7 Sc 4c 4.32 .
4 Sc 4c 8 Sc 4c 4.84 .
4 Sc 4c 9 Al 4c 4.48 .
4 Sc 4c 10 Al 4c 1.83 .
4 Sc 4c 11 Al 4c 2.99 .
4 Sc 4c 12 Al 4c 2.99 .
4 Sc 4c 13 Al 4d 5.87 .
4 Sc 4c 14 Al 4d 4.21 .
4 Sc 4c 15 Al 4d 3.03 .
4 Sc 4c 16 Al 4d 3.03 .
4 Sc 4c 17 Ni 2a 3.15 .
4 Sc 4c 18 Ni 2a 3.30 .
4 Sc 4c 19 Ni 4e 3.30 .
4 Sc 4c 20 Ni 4e 2.75 .
4 Sc 4c 21 Ni 4e 4.47 .
4 Sc 4c 22 Ni 4e 4.01 .
4 Sc 4c 23 Ni 2b 4.01 .
4 Sc 4c 24 Ni 2b 5.16 .
5 Sc 4c 6 Sc 4c 2.05 .
5 Sc 4c 7 Sc 4c 4.51 .
5 Sc 4c 8 Sc 4c 3.58 .
5 Sc 4c 9 Al 4c 4.21 .
5 Sc 4c 10 Al 4c 5.87 .
5 Sc 4c 11 Al 4c 3.03 .
5 Sc 4c 12 Al 4c 3.03 .
5 Sc 4c 13 Al 4d 1.83 .
5 Sc 4c 14 Al 4d 4.48 .
5 Sc 4c 15 Al 4d 2.99 .
5 Sc 4c 16 Al 4d 2.99 .
5 Sc 4c 17 Ni 2a 4.47 .
5 Sc 4c 18 Ni 2a 4.01 .
5 Sc 4c 19 Ni 4e 4.01 .
5 Sc 4c 20 Ni 4e 5.16 .
5 Sc 4c 21 Ni 4e 3.15 .
5 Sc 4c 22 Ni 4e 3.30 .
5 Sc 4c 23 Ni 2b 3.30 .
5 Sc 4c 24 Ni 2b 2.75 .
6 Sc 4c 7 Sc 4c 3.08 .
6 Sc 4c 8 Sc 4c 4.51 .
6 Sc 4c 9 Al 4c 4.23 .
6 Sc 4c 10 Al 4c 5.54 .
6 Sc 4c 11 Al 4c 4.16 .
6 Sc 4c 12 Al 4c 4.16 .
6 Sc 4c 13 Al 4d 1.77 .
6 Sc 4c 14 Al 4d 3.99 .
6 Sc 4c 15 Al 4d 3.52 .
6 Sc 4c 16 Al 4d 3.52 .
6 Sc 4c 17 Ni 2a 5.29 .
6 Sc 4c 18 Ni 2a 2.91 .
6 Sc 4c 19 Ni 4e 2.91 .
6 Sc 4c 20 Ni 4e 4.37 .
6 Sc 4c 21 Ni 4e 2.99 .
6 Sc 4c 22 Ni 4e 2.83 .
6 Sc 4c 23 Ni 2b 2.83 .
6 Sc 4c 24 Ni 2b 3.00 .
7 Sc 4c 8 Sc 4c 2.05 .
7 Sc 4c 9 Al 4c 5.54 .
7 Sc 4c 10 Al 4c 4.23 .
7 Sc 4c 11 Al 4c 4.16 .
7 Sc 4c 12 Al 4c 4.16 .
7 Sc 4c 13 Al 4d 3.99 .
7 Sc 4c 14 Al 4d 1.77 .
7 Sc 4c 15 Al 4d 3.52 .
7 Sc 4c 16 Al 4d 3.52 .
7 Sc 4c 17 Ni 2a 5.29 .
7 Sc 4c 18 Ni 2a 2.91 .
7 Sc 4c 19 Ni 4e 2.91 .
7 Sc 4c 20 Ni 4e 4.37 .
7 Sc 4c 21 Ni 4e 2.99 .
7 Sc 4c 22 Ni 4e 2.83 .
7 Sc 4c 23 Ni 2b 2.83 .
7 Sc 4c 24 Ni 2b 3.00 .
8 Sc 4c 9 Al 4c 5.87 .
8 Sc 4c 10 Al 4c 4.21 .
8 Sc 4c 11 Al 4c 3.03 .
8 Sc 4c 12 Al 4c 3.03 .
8 Sc 4c 13 Al 4d 4.48 .
8 Sc 4c 14 Al 4d 1.83 .
8 Sc 4c 15 Al 4d 2.99 .
8 Sc 4c 16 Al 4d 2.99 .
8 Sc 4c 17 Ni 2a 4.47 .
8 Sc 4c 18 Ni 2a 4.01 .
8 Sc 4c 19 Ni 4e 4.01 .
8 Sc 4c 20 Ni 4e 5.16 .
8 Sc 4c 21 Ni 4e 3.15 .
8 Sc 4c 22 Ni 4e 3.30 .
8 Sc 4c 23 Ni 2b 3.30 .
8 Sc 4c 24 Ni 2b 2.75 .
9 Al 4c 10 Al 4c 4.16 .
9 Al 4c 11 Al 4c 3.72 .
9 Al 4c 12 Al 4c 3.72 .
9 Al 4c 13 Al 4d 4.84 .
9 Al 4c 14 Al 4d 6.39 .
9 Al 4c 15 Al 4d 3.17 .
9 Al 4c 16 Al 4d 3.17 .
9 Al 4c 17 Ni 2a 2.47 .
9 Al 4c 18 Ni 2a 3.60 .
9 Al 4c 19 Ni 4e 3.60 .
9 Al 4c 20 Ni 4e 2.27 .
9 Al 4c 21 Ni 4e 5.03 .
9 Al 4c 22 Ni 4e 3.00 .
9 Al 4c 23 Ni 2b 3.00 .
9 Al 4c 24 Ni 2b 4.89 .
10 Al 4c 11 Al 4c 3.72 .
10 Al 4c 12 Al 4c 3.72 .
10 Al 4c 13 Al 4d 6.39 .
10 Al 4c 14 Al 4d 4.84 .
10 Al 4c 15 Al 4d 3.17 .
10 Al 4c 16 Al 4d 3.17 .
10 Al 4c 17 Ni 2a 2.47 .
10 Al 4c 18 Ni 2a 3.60 .
10 Al 4c 19 Ni 4e 3.60 .
10 Al 4c 20 Ni 4e 2.27 .
10 Al 4c 21 Ni 4e 5.03 .
10 Al 4c 22 Ni 4e 3.00 .
10 Al 4c 23 Ni 2b 3.00 .
10 Al 4c 24 Ni 2b 4.89 .
11 Al 4c 12 Al 4c 4.00 .
11 Al 4c 13 Al 4d 3.17 .
11 Al 4c 14 Al 4d 3.17 .
11 Al 4c 15 Al 4d 4.84 .
11 Al 4c 16 Al 4d 2.59 .
11 Al 4c 17 Ni 2a 2.37 .
11 Al 4c 18 Ni 2a 6.00 .
11 Al 4c 19 Ni 4e 4.50 .
11 Al 4c 20 Ni 4e 5.30 .
11 Al 4c 21 Ni 4e 2.47 .
11 Al 4c 22 Ni 4e 4.73 .
11 Al 4c 23 Ni 2b 6.23 .
11 Al 4c 24 Ni 2b 4.90 .
12 Al 4c 13 Al 4d 3.17 .
12 Al 4c 14 Al 4d 3.17 .
12 Al 4c 15 Al 4d 2.59 .
12 Al 4c 16 Al 4d 4.84 .
12 Al 4c 17 Ni 2a 2.37 .
12 Al 4c 18 Ni 2a 4.50 .
12 Al 4c 19 Ni 4e 6.00 .
12 Al 4c 20 Ni 4e 5.30 .
12 Al 4c 21 Ni 4e 2.47 .
12 Al 4c 22 Ni 4e 6.23 .
12 Al 4c 23 Ni 2b 4.73 .
12 Al 4c 24 Ni 2b 4.90 .
13 Al 4d 14 Al 4d 4.16 .
13 Al 4d 15 Al 4d 3.72 .
13 Al 4d 16 Al 4d 3.72 .
13 Al 4d 17 Ni 2a 5.03 .
13 Al 4d 18 Ni 2a 3.00 .
13 Al 4d 19 Ni 4e 3.00 .
13 Al 4d 20 Ni 4e 4.89 .
13 Al 4d 21 Ni 4e 2.47 .
13 Al 4d 22 Ni 4e 3.60 .
13 Al 4d 23 Ni 2b 3.60 .
13 Al 4d 24 Ni 2b 2.27 .
14 Al 4d 15 Al 4d 3.72 .
14 Al 4d 16 Al 4d 3.72 .
14 Al 4d 17 Ni 2a 5.03 .
14 Al 4d 18 Ni 2a 3.00 .
14 Al 4d 19 Ni 4e 3.00 .
14 Al 4d 20 Ni 4e 4.89 .
14 Al 4d 21 Ni 4e 2.47 .
14 Al 4d 22 Ni 4e 3.60 .
14 Al 4d 23 Ni 2b 3.60 .
14 Al 4d 24 Ni 2b 2.27 .
15 Al 4d 16 Al 4d 4.00 .
15 Al 4d 17 Ni 2a 2.47 .
15 Al 4d 18 Ni 2a 4.73 .
15 Al 4d 19 Ni 4e 6.23 .
15 Al 4d 20 Ni 4e 4.90 .
15 Al 4d 21 Ni 4e 2.37 .
15 Al 4d 22 Ni 4e 6.00 .
15 Al 4d 23 Ni 2b 4.50 .
15 Al 4d 24 Ni 2b 5.30 .
16 Al 4d 17 Ni 2a 2.47 .
16 Al 4d 18 Ni 2a 6.23 .
16 Al 4d 19 Ni 4e 4.73 .
16 Al 4d 20 Ni 4e 4.90 .
16 Al 4d 21 Ni 4e 2.37 .
16 Al 4d 22 Ni 4e 4.50 .
16 Al 4d 23 Ni 2b 6.00 .
16 Al 4d 24 Ni 2b 5.30 .
17 Ni 2a 18 Ni 2a 5.29 .
17 Ni 2a 19 Ni 4e 5.29 .
17 Ni 2a 20 Ni 4e 4.74 .
17 Ni 2a 21 Ni 4e 4.84 .
17 Ni 2a 22 Ni 4e 4.91 .
17 Ni 2a 23 Ni 2b 4.91 .
17 Ni 2a 24 Ni 2b 6.08 .
18 Ni 2a 19 Ni 4e 3.94 .
18 Ni 2a 20 Ni 4e 2.34 .
18 Ni 2a 21 Ni 4e 4.91 .
18 Ni 2a 22 Ni 4e 4.84 .
18 Ni 2a 23 Ni 2b 2.59 .
18 Ni 2a 24 Ni 2b 2.50 .
19 Ni 4e 20 Ni 4e 2.34 .
19 Ni 4e 21 Ni 4e 4.91 .
19 Ni 4e 22 Ni 4e 2.59 .
19 Ni 4e 23 Ni 2b 4.84 .
19 Ni 4e 24 Ni 2b 2.50 .
20 Ni 4e 21 Ni 4e 6.08 .
20 Ni 4e 22 Ni 4e 2.50 .
20 Ni 4e 23 Ni 2b 2.50 .
20 Ni 4e 24 Ni 2b 4.84 .
21 Ni 4e 22 Ni 4e 5.29 .
21 Ni 4e 23 Ni 2b 5.29 .
21 Ni 4e 24 Ni 2b 4.74 .
22 Ni 4e 23 Ni 2b 3.94 .
22 Ni 4e 24 Ni 2b 2.34 .
23 Ni 2b 24 Ni 2b 2.34 .
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-1219369
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