Material:

AlSiNi2

ID:

MMD-3305

Explore database:

Compounds with the same formula: AlSiNi2 (1 entry found)
Compounds with the same elements: Al-Si-Ni (2 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

monoclinic

Space group number

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

Structure data:

Normalized formula

AlSiNi2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.5301

b (Å)

4.5797

c (Å)

4.5568

α (deg.)

90.000

β (deg.)

91.900

γ (deg.)

90.000

Volume (Å3)

94.485

Density (g/cm3)

6.062

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-576.0 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: AlSiNi2

1 entry found

Compounds with the same elements: Al-Si-Ni

2 entries found

Binary compounds in Al-Si system

No entries found

Binary compounds in Al-Ni system

13 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 Al 2a 0.095095 0.650119 0.652462 -0.00 . .
2 Al 2a 0.904905 0.150119 0.347538 -0.00 . .
3 Si 2a 0.600703 0.344660 0.841885 0.00 . .
4 Si 2a 0.399297 0.844660 0.158115 0.00 . .
5 Ni 2a 0.403435 0.356205 0.343033 0.00 . .
6 Ni 2a 0.596565 0.856205 0.656967 0.00 . .
7 Ni 2a 0.888051 0.649016 0.140186 0.00 . .
8 Ni 2a 0.111949 0.149016 0.859814 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 Al 2a 2 Al 2a 2.80 .
1 Al 2a 3 Si 2a 2.80 .
1 Al 2a 4 Si 2a 2.79 .
1 Al 2a 5 Ni 2a 2.43 .
1 Al 2a 6 Ni 2a 2.45 .
1 Al 2a 7 Ni 2a 2.44 .
1 Al 2a 8 Ni 2a 2.47 .
2 Al 2a 3 Si 2a 2.79 .
2 Al 2a 4 Si 2a 2.80 .
2 Al 2a 5 Ni 2a 2.45 .
2 Al 2a 6 Ni 2a 2.43 .
2 Al 2a 7 Ni 2a 2.47 .
2 Al 2a 8 Ni 2a 2.44 .
3 Si 2a 4 Si 2a 2.87 .
3 Si 2a 5 Ni 2a 2.42 .
3 Si 2a 6 Ni 2a 2.39 .
3 Si 2a 7 Ni 2a 2.32 .
3 Si 2a 8 Ni 2a 2.39 .
4 Si 2a 5 Ni 2a 2.39 .
4 Si 2a 6 Ni 2a 2.42 .
4 Si 2a 7 Ni 2a 2.39 .
4 Si 2a 8 Ni 2a 2.32 .
5 Ni 2a 6 Ni 2a 2.82 .
5 Ni 2a 7 Ni 2a 2.76 .
5 Ni 2a 8 Ni 2a 2.70 .
6 Ni 2a 7 Ni 2a 2.70 .
6 Ni 2a 8 Ni 2a 2.76 .
7 Ni 2a 8 Ni 2a 2.83 .
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-1228043
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