Material:

SiNi2

ID:

MMD-1479

Explore database:

Compounds with the same formula: SiNi2 (2 entries found)
Compounds with the same elements: Si-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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

SiNi2

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.9830

b (Å)

3.7340

c (Å)

7.0680

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

131.509

Density (g/cm3)

7.347

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-543.7 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: SiNi2

2 entries found

Compounds with the same elements: Si-Ni

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 Si 4c 0.250000 0.289214 0.614334 0.00 . .
2 Si 4c 0.750000 0.710786 0.385666 0.00 . .
3 Si 4c 0.250000 0.789214 0.885666 0.00 . .
4 Si 4c 0.750000 0.210786 0.114334 0.00 . .
5 Ni 4c 0.250000 0.458234 0.294834 0.00 . .
6 Ni 4c 0.750000 0.541766 0.705166 0.00 . .
7 Ni 4c 0.250000 0.958234 0.205166 0.00 . .
8 Ni 4c 0.750000 0.041766 0.794834 0.00 . .
9 Ni 4c 0.250000 0.329511 0.940006 0.00 . .
10 Ni 4c 0.750000 0.670489 0.059994 0.00 . .
11 Ni 4c 0.250000 0.829511 0.559994 0.00 . .
12 Ni 4c 0.750000 0.170489 0.440006 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 Si 4c 2 Si 4c 3.36 .
1 Si 4c 3 Si 4c 2.68 .
1 Si 4c 4 Si 4c 4.33 .
1 Si 4c 5 Ni 4c 2.34 .
1 Si 4c 6 Ni 4c 2.74 .
1 Si 4c 7 Ni 4c 3.15 .
1 Si 4c 8 Ni 4c 2.95 .
1 Si 4c 9 Ni 4c 2.31 .
1 Si 4c 10 Ni 4c 4.26 .
1 Si 4c 11 Ni 4c 1.76 .
1 Si 4c 12 Ni 4c 2.81 .
2 Si 4c 3 Si 4c 4.33 .
2 Si 4c 4 Si 4c 2.68 .
2 Si 4c 5 Ni 4c 2.74 .
2 Si 4c 6 Ni 4c 2.34 .
2 Si 4c 7 Ni 4c 2.95 .
2 Si 4c 8 Ni 4c 3.15 .
2 Si 4c 9 Ni 4c 4.26 .
2 Si 4c 10 Ni 4c 2.31 .
2 Si 4c 11 Ni 4c 2.81 .
2 Si 4c 12 Ni 4c 1.76 .
3 Si 4c 4 Si 4c 3.36 .
3 Si 4c 5 Ni 4c 3.15 .
3 Si 4c 6 Ni 4c 2.95 .
3 Si 4c 7 Ni 4c 2.34 .
3 Si 4c 8 Ni 4c 2.74 .
3 Si 4c 9 Ni 4c 1.76 .
3 Si 4c 10 Ni 4c 2.81 .
3 Si 4c 11 Ni 4c 2.31 .
3 Si 4c 12 Ni 4c 4.26 .
4 Si 4c 5 Ni 4c 2.95 .
4 Si 4c 6 Ni 4c 3.15 .
4 Si 4c 7 Ni 4c 2.74 .
4 Si 4c 8 Ni 4c 2.34 .
4 Si 4c 9 Ni 4c 2.81 .
4 Si 4c 10 Ni 4c 1.76 .
4 Si 4c 11 Ni 4c 4.26 .
4 Si 4c 12 Ni 4c 2.31 .
5 Ni 4c 6 Ni 4c 3.84 .
5 Ni 4c 7 Ni 4c 1.97 .
5 Ni 4c 8 Ni 4c 4.60 .
5 Ni 4c 9 Ni 4c 2.55 .
5 Ni 4c 10 Ni 4c 3.10 .
5 Ni 4c 11 Ni 4c 2.33 .
5 Ni 4c 12 Ni 4c 2.90 .
6 Ni 4c 7 Ni 4c 4.60 .
6 Ni 4c 8 Ni 4c 1.97 .
6 Ni 4c 9 Ni 4c 3.10 .
6 Ni 4c 10 Ni 4c 2.55 .
6 Ni 4c 11 Ni 4c 2.90 .
6 Ni 4c 12 Ni 4c 2.33 .
7 Ni 4c 8 Ni 4c 3.84 .
7 Ni 4c 9 Ni 4c 2.33 .
7 Ni 4c 10 Ni 4c 2.90 .
7 Ni 4c 11 Ni 4c 2.55 .
7 Ni 4c 12 Ni 4c 3.10 .
8 Ni 4c 9 Ni 4c 2.90 .
8 Ni 4c 10 Ni 4c 2.33 .
8 Ni 4c 11 Ni 4c 3.10 .
8 Ni 4c 12 Ni 4c 2.55 .
9 Ni 4c 10 Ni 4c 2.92 .
9 Ni 4c 11 Ni 4c 3.27 .
9 Ni 4c 12 Ni 4c 4.36 .
10 Ni 4c 11 Ni 4c 4.36 .
10 Ni 4c 12 Ni 4c 3.27 .
11 Ni 4c 12 Ni 4c 2.92 .
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-1118
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