Material:

ScSi3Ni

ID:

MMD-3409

Explore database:

Compounds with the same formula: ScSi3Ni (1 entry found)
Compounds with the same elements: Sc-Si-Ni (12 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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

ScSi3Ni

The number of formula units per unit cell

4

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)

3.8634

b (Å)

20.7535

c (Å)

3.8200

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

306.282

Density (g/cm3)

4.075

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-626.8 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: ScSi3Ni

1 entry found

Compounds with the same elements: Sc-Si-Ni

12 entries found

Binary compounds in Sc-Si system

No entries found

Binary compounds in Sc-Ni system

7 entries found

Binary compounds in Si-Ni system

11 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 4i 0.000000 0.830384 0.000000 0.00 . .
2 Sc 4i 0.500000 0.669616 0.000000 0.00 . .
3 Sc 4i 0.500000 0.330384 0.000000 0.00 . .
4 Sc 4i 0.000000 0.169616 0.000000 0.00 . .
5 Si 4j 0.500000 0.781712 0.500000 -0.00 . .
6 Si 4j 0.000000 0.557078 0.000000 -0.00 . .
7 Si 4j 0.000000 0.718288 0.500000 -0.00 . .
8 Si 4j 0.500000 0.942922 0.000000 -0.00 . .
9 Si 4i 0.500000 0.557420 0.500000 -0.00 . .
10 Si 4i 0.000000 0.942580 0.500000 -0.00 . .
11 Si 4i 0.000000 0.281712 0.500000 -0.00 . .
12 Si 4i 0.500000 0.057078 0.000000 -0.00 . .
13 Si 4j 0.500000 0.218288 0.500000 -0.00 . .
14 Si 4j 0.000000 0.442922 0.000000 -0.00 . .
15 Si 4j 0.000000 0.057420 0.500000 -0.00 . .
16 Si 4j 0.500000 0.442580 0.500000 -0.00 . .
17 Ni 4j 0.500000 0.887839 0.500000 0.00 . .
18 Ni 4j 0.000000 0.612161 0.500000 0.00 . .
19 Ni 4j 0.000000 0.387839 0.500000 0.00 . .
20 Ni 4j 0.500000 0.112161 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 4i 2 Sc 4i 3.86 .
1 Sc 4i 3 Sc 4i 10.55 .
1 Sc 4i 4 Sc 4i 7.04 .
1 Sc 4i 5 Si 4j 2.90 .
1 Sc 4i 6 Si 4j 5.67 .
1 Sc 4i 7 Si 4j 3.01 .
1 Sc 4i 8 Si 4j 3.03 .
1 Sc 4i 9 Si 4i 6.28 .
1 Sc 4i 10 Si 4i 3.01 .
1 Sc 4i 11 Si 4i 9.56 .
1 Sc 4i 12 Si 4i 5.09 .
1 Sc 4i 13 Si 4j 8.50 .
1 Sc 4i 14 Si 4j 8.04 .
1 Sc 4i 15 Si 4j 5.08 .
1 Sc 4i 16 Si 4j 8.49 .
1 Sc 4i 17 Ni 4j 2.97 .
1 Sc 4i 18 Ni 4j 4.92 .
1 Sc 4i 19 Ni 4j 9.38 .
1 Sc 4i 20 Ni 4j 6.45 .
2 Sc 4i 3 Sc 4i 7.04 .
2 Sc 4i 4 Sc 4i 10.55 .
2 Sc 4i 5 Si 4j 3.01 .
2 Sc 4i 6 Si 4j 3.03 .
2 Sc 4i 7 Si 4j 2.90 .
2 Sc 4i 8 Si 4j 5.67 .
2 Sc 4i 9 Si 4i 3.01 .
2 Sc 4i 10 Si 4i 6.28 .
2 Sc 4i 11 Si 4i 8.50 .
2 Sc 4i 12 Si 4i 8.04 .
2 Sc 4i 13 Si 4j 9.56 .
2 Sc 4i 14 Si 4j 5.09 .
2 Sc 4i 15 Si 4j 8.49 .
2 Sc 4i 16 Si 4j 5.08 .
2 Sc 4i 17 Ni 4j 4.92 .
2 Sc 4i 18 Ni 4j 2.97 .
2 Sc 4i 19 Ni 4j 6.45 .
2 Sc 4i 20 Ni 4j 9.38 .
3 Sc 4i 4 Sc 4i 3.86 .
3 Sc 4i 5 Si 4j 9.56 .
3 Sc 4i 6 Si 4j 5.09 .
3 Sc 4i 7 Si 4j 8.50 .
3 Sc 4i 8 Si 4j 8.04 .
3 Sc 4i 9 Si 4i 5.08 .
3 Sc 4i 10 Si 4i 8.49 .
3 Sc 4i 11 Si 4i 2.90 .
3 Sc 4i 12 Si 4i 5.67 .
3 Sc 4i 13 Si 4j 3.01 .
3 Sc 4i 14 Si 4j 3.03 .
3 Sc 4i 15 Si 4j 6.28 .
3 Sc 4i 16 Si 4j 3.01 .
3 Sc 4i 17 Ni 4j 9.38 .
3 Sc 4i 18 Ni 4j 6.45 .
3 Sc 4i 19 Ni 4j 2.97 .
3 Sc 4i 20 Ni 4j 4.92 .
4 Sc 4i 5 Si 4j 8.50 .
4 Sc 4i 6 Si 4j 8.04 .
4 Sc 4i 7 Si 4j 9.56 .
4 Sc 4i 8 Si 4j 5.09 .
4 Sc 4i 9 Si 4i 8.49 .
4 Sc 4i 10 Si 4i 5.08 .
4 Sc 4i 11 Si 4i 3.01 .
4 Sc 4i 12 Si 4i 3.03 .
4 Sc 4i 13 Si 4j 2.90 .
4 Sc 4i 14 Si 4j 5.67 .
4 Sc 4i 15 Si 4j 3.01 .
4 Sc 4i 16 Si 4j 6.28 .
4 Sc 4i 17 Ni 4j 6.45 .
4 Sc 4i 18 Ni 4j 9.38 .
4 Sc 4i 19 Ni 4j 4.92 .
4 Sc 4i 20 Ni 4j 2.97 .
5 Si 4j 6 Si 4j 5.40 .
5 Si 4j 7 Si 4j 2.34 .
5 Si 4j 8 Si 4j 3.85 .
5 Si 4j 9 Si 4i 4.65 .
5 Si 4j 10 Si 4i 3.86 .
5 Si 4j 11 Si 4i 10.55 .
5 Si 4j 12 Si 4i 6.03 .
5 Si 4j 13 Si 4j 9.06 .
5 Si 4j 14 Si 4j 7.54 .
5 Si 4j 15 Si 4j 6.04 .
5 Si 4j 16 Si 4j 7.04 .
5 Si 4j 17 Ni 4j 2.20 .
5 Si 4j 18 Ni 4j 4.01 .
5 Si 4j 19 Ni 4j 8.40 .
5 Si 4j 20 Ni 4j 6.86 .
6 Si 4j 7 Si 4j 3.85 .
6 Si 4j 8 Si 4j 8.24 .
6 Si 4j 9 Si 4i 2.72 .
6 Si 4j 10 Si 4i 8.23 .
6 Si 4j 11 Si 4i 6.03 .
6 Si 4j 12 Si 4i 10.55 .
6 Si 4j 13 Si 4j 7.54 .
6 Si 4j 14 Si 4j 2.37 .
6 Si 4j 15 Si 4j 10.54 .
6 Si 4j 16 Si 4j 3.61 .
6 Si 4j 17 Ni 4j 7.38 .
6 Si 4j 18 Ni 4j 2.23 .
6 Si 4j 19 Ni 4j 4.00 .
6 Si 4j 20 Ni 4j 9.62 .
7 Si 4j 8 Si 4j 5.40 .
7 Si 4j 9 Si 4i 3.86 .
7 Si 4j 10 Si 4i 4.65 .
7 Si 4j 11 Si 4i 9.06 .
7 Si 4j 12 Si 4i 7.54 .
7 Si 4j 13 Si 4j 10.55 .
7 Si 4j 14 Si 4j 6.03 .
7 Si 4j 15 Si 4j 7.04 .
7 Si 4j 16 Si 4j 6.04 .
7 Si 4j 17 Ni 4j 4.01 .
7 Si 4j 18 Ni 4j 2.20 .
7 Si 4j 19 Ni 4j 6.86 .
7 Si 4j 20 Ni 4j 8.40 .
8 Si 4j 9 Si 4i 8.23 .
8 Si 4j 10 Si 4i 2.72 .
8 Si 4j 11 Si 4i 7.54 .
8 Si 4j 12 Si 4i 2.37 .
8 Si 4j 13 Si 4j 6.03 .
8 Si 4j 14 Si 4j 10.55 .
8 Si 4j 15 Si 4j 3.61 .
8 Si 4j 16 Si 4j 10.54 .
8 Si 4j 17 Ni 4j 2.23 .
8 Si 4j 18 Ni 4j 7.38 .
8 Si 4j 19 Ni 4j 9.62 .
8 Si 4j 20 Ni 4j 4.00 .
9 Si 4i 10 Si 4i 8.22 .
9 Si 4i 11 Si 4i 6.04 .
9 Si 4i 12 Si 4i 10.54 .
9 Si 4i 13 Si 4j 7.04 .
9 Si 4i 14 Si 4j 3.61 .
9 Si 4i 15 Si 4j 10.55 .
9 Si 4i 16 Si 4j 2.38 .
9 Si 4i 17 Ni 4j 6.86 .
9 Si 4i 18 Ni 4j 2.24 .
9 Si 4i 19 Ni 4j 4.01 .
9 Si 4i 20 Ni 4j 9.24 .
10 Si 4i 11 Si 4i 7.04 .
10 Si 4i 12 Si 4i 3.61 .
10 Si 4i 13 Si 4j 6.04 .
10 Si 4i 14 Si 4j 10.54 .
10 Si 4i 15 Si 4j 2.38 .
10 Si 4i 16 Si 4j 10.55 .
10 Si 4i 17 Ni 4j 2.24 .
10 Si 4i 18 Ni 4j 6.86 .
10 Si 4i 19 Ni 4j 9.24 .
10 Si 4i 20 Ni 4j 4.01 .
11 Si 4i 12 Si 4i 5.40 .
11 Si 4i 13 Si 4j 2.34 .
11 Si 4i 14 Si 4j 3.85 .
11 Si 4i 15 Si 4j 4.65 .
11 Si 4i 16 Si 4j 3.86 .
11 Si 4i 17 Ni 4j 8.40 .
11 Si 4i 18 Ni 4j 6.86 .
11 Si 4i 19 Ni 4j 2.20 .
11 Si 4i 20 Ni 4j 4.01 .
12 Si 4i 13 Si 4j 3.85 .
12 Si 4i 14 Si 4j 8.24 .
12 Si 4i 15 Si 4j 2.72 .
12 Si 4i 16 Si 4j 8.23 .
12 Si 4i 17 Ni 4j 4.00 .
12 Si 4i 18 Ni 4j 9.62 .
12 Si 4i 19 Ni 4j 7.38 .
12 Si 4i 20 Ni 4j 2.23 .
13 Si 4j 14 Si 4j 5.40 .
13 Si 4j 15 Si 4j 3.86 .
13 Si 4j 16 Si 4j 4.65 .
13 Si 4j 17 Ni 4j 6.86 .
13 Si 4j 18 Ni 4j 8.40 .
13 Si 4j 19 Ni 4j 4.01 .
13 Si 4j 20 Ni 4j 2.20 .
14 Si 4j 15 Si 4j 8.23 .
14 Si 4j 16 Si 4j 2.72 .
14 Si 4j 17 Ni 4j 9.62 .
14 Si 4j 18 Ni 4j 4.00 .
14 Si 4j 19 Ni 4j 2.23 .
14 Si 4j 20 Ni 4j 7.38 .
15 Si 4j 16 Si 4j 8.22 .
15 Si 4j 17 Ni 4j 4.01 .
15 Si 4j 18 Ni 4j 9.24 .
15 Si 4j 19 Ni 4j 6.86 .
15 Si 4j 20 Ni 4j 2.24 .
16 Si 4j 17 Ni 4j 9.24 .
16 Si 4j 18 Ni 4j 4.01 .
16 Si 4j 19 Ni 4j 2.24 .
16 Si 4j 20 Ni 4j 6.86 .
17 Ni 4j 18 Ni 4j 6.04 .
17 Ni 4j 19 Ni 4j 10.55 .
17 Ni 4j 20 Ni 4j 4.66 .
18 Ni 4j 19 Ni 4j 4.66 .
18 Ni 4j 20 Ni 4j 10.55 .
19 Ni 4j 20 Ni 4j 6.04 .
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-3129
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