Material:

SiNi3

ID:

MMD-1520

Explore database:

Compounds with the same formula: SiNi3 (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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

SiNi3

The number of formula units per unit cell

3

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)

2.5856

b (Å)

2.5856

c (Å)

22.9860

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

133.082

Density (g/cm3)

7.642

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-159.7 meV/atom

Formation energy above hull

294.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: SiNi3

2 entries found

Compounds with the same elements: Si-Ni

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.05 μB/cell

Averaged magnetic moment

0.09 μB/atom

Magnetic polarization, Js = μ0Ms

0.09 T (= 71.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.21 MJ/m3 (= -0.18 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

6.45

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Si 3a 0.000000 0.000000 0.000000 -0.00 . .
2 Si 3a 0.666667 0.333333 0.333333 -0.00 . .
3 Si 3a 0.333333 0.666667 0.666667 -0.00 . .
4 Ni 6c 0.000000 0.000000 0.254733 0.05 . .
5 Ni 6c 0.333333 0.666667 0.166667 0.27 . .
6 Ni 6c 0.666667 0.333333 0.078600 0.05 . .
7 Ni 6c 0.666667 0.333333 0.588066 0.05 . .
8 Ni 6c 0.000000 0.000000 0.500000 0.27 . .
9 Ni 6c 0.333333 0.666667 0.411934 0.05 . .
10 Ni 3b 0.333333 0.666667 0.921400 0.05 . .
11 Ni 3b 0.666667 0.333333 0.833333 0.27 . .
12 Ni 3b 0.000000 0.000000 0.745267 0.05 . .
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 3a 2 Si 3a 7.81 .
1 Si 3a 3 Si 3a 7.81 .
1 Si 3a 4 Ni 6c 5.86 .
1 Si 3a 5 Ni 6c 4.11 .
1 Si 3a 6 Ni 6c 2.34 .
1 Si 3a 7 Ni 6c 9.59 .
1 Si 3a 8 Ni 6c 11.49 .
1 Si 3a 9 Ni 6c 9.59 .
1 Si 3a 10 Ni 3b 2.34 .
1 Si 3a 11 Ni 3b 4.11 .
1 Si 3a 12 Ni 3b 5.86 .
2 Si 3a 3 Si 3a 7.81 .
2 Si 3a 4 Ni 6c 2.34 .
2 Si 3a 5 Ni 6c 4.11 .
2 Si 3a 6 Ni 6c 5.86 .
2 Si 3a 7 Ni 6c 5.86 .
2 Si 3a 8 Ni 6c 4.11 .
2 Si 3a 9 Ni 6c 2.34 .
2 Si 3a 10 Ni 3b 9.59 .
2 Si 3a 11 Ni 3b 11.49 .
2 Si 3a 12 Ni 3b 9.59 .
3 Si 3a 4 Ni 6c 9.59 .
3 Si 3a 5 Ni 6c 11.49 .
3 Si 3a 6 Ni 6c 9.59 .
3 Si 3a 7 Ni 6c 2.34 .
3 Si 3a 8 Ni 6c 4.11 .
3 Si 3a 9 Ni 6c 5.86 .
3 Si 3a 10 Ni 3b 5.86 .
3 Si 3a 11 Ni 3b 4.11 .
3 Si 3a 12 Ni 3b 2.34 .
4 Ni 6c 5 Ni 6c 2.52 .
4 Ni 6c 6 Ni 6c 4.32 .
4 Ni 6c 7 Ni 6c 7.81 .
4 Ni 6c 8 Ni 6c 5.64 .
4 Ni 6c 9 Ni 6c 3.91 .
4 Ni 6c 10 Ni 3b 7.81 .
4 Ni 6c 11 Ni 3b 9.80 .
4 Ni 6c 12 Ni 3b 11.28 .
5 Ni 6c 6 Ni 6c 2.52 .
5 Ni 6c 7 Ni 6c 9.80 .
5 Ni 6c 8 Ni 6c 7.81 .
5 Ni 6c 9 Ni 6c 5.64 .
5 Ni 6c 10 Ni 3b 5.64 .
5 Ni 6c 11 Ni 3b 7.81 .
5 Ni 6c 12 Ni 3b 9.80 .
6 Ni 6c 7 Ni 6c 11.28 .
6 Ni 6c 8 Ni 6c 9.80 .
6 Ni 6c 9 Ni 6c 7.81 .
6 Ni 6c 10 Ni 3b 3.91 .
6 Ni 6c 11 Ni 3b 5.64 .
6 Ni 6c 12 Ni 3b 7.81 .
7 Ni 6c 8 Ni 6c 2.52 .
7 Ni 6c 9 Ni 6c 4.32 .
7 Ni 6c 10 Ni 3b 7.81 .
7 Ni 6c 11 Ni 3b 5.64 .
7 Ni 6c 12 Ni 3b 3.91 .
8 Ni 6c 9 Ni 6c 2.52 .
8 Ni 6c 10 Ni 3b 9.80 .
8 Ni 6c 11 Ni 3b 7.81 .
8 Ni 6c 12 Ni 3b 5.64 .
9 Ni 6c 10 Ni 3b 11.28 .
9 Ni 6c 11 Ni 3b 9.80 .
9 Ni 6c 12 Ni 3b 7.81 .
10 Ni 3b 11 Ni 3b 2.52 .
10 Ni 3b 12 Ni 3b 4.32 .
11 Ni 3b 12 Ni 3b 2.52 .
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) = (28, 28, 2) 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-1219285
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