Material:

Y3(SiNi)2

ID:

MMD-3192

Explore database:

Compounds with the same formula: Y3(SiNi)2 (1 entry found)
Compounds with the same elements: Y-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

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Y3(SiNi)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.0580

b (Å)

4.1193

c (Å)

16.9829

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

283.890

Density (g/cm3)

5.151

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-711.8 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: Y3(SiNi)2

1 entry found

Compounds with the same elements: Y-Si-Ni

11 entries found

Binary compounds in Y-Si system

No entries found

Binary compounds in Y-Ni system

11 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 Y 4j 0.500000 0.000000 0.180693 -0.00 . .
2 Y 4j 0.000000 0.500000 0.319307 -0.00 . .
3 Y 4j 0.000000 0.000000 0.000000 -0.00 . .
4 Y 4j 0.000000 0.500000 0.680693 -0.00 . .
5 Y 2a 0.500000 0.000000 0.819307 -0.00 . .
6 Y 2a 0.500000 0.500000 0.500000 -0.00 . .
7 Si 4j 0.500000 0.000000 0.362251 -0.00 . .
8 Si 4j 0.000000 0.500000 0.137749 -0.00 . .
9 Si 4j 0.000000 0.500000 0.862251 -0.00 . .
10 Si 4j 0.500000 0.000000 0.637749 -0.00 . .
11 Ni 4i 0.000000 0.000000 0.430396 0.00 . .
12 Ni 4i 0.500000 0.500000 0.069604 0.00 . .
13 Ni 4i 0.500000 0.500000 0.930396 0.00 . .
14 Ni 4i 0.000000 0.000000 0.569604 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 Y 4j 2 Y 4j 3.73 .
1 Y 4j 3 Y 4j 3.68 .
1 Y 4j 4 Y 4j 8.97 .
1 Y 4j 5 Y 2a 6.14 .
1 Y 4j 6 Y 2a 5.80 .
1 Y 4j 7 Si 4j 3.08 .
1 Y 4j 8 Si 4j 2.98 .
1 Y 4j 9 Si 4j 6.13 .
1 Y 4j 10 Si 4j 7.76 .
1 Y 4j 11 Ni 4i 4.70 .
1 Y 4j 12 Ni 4i 2.79 .
1 Y 4j 13 Ni 4i 4.72 .
1 Y 4j 14 Ni 4i 6.91 .
2 Y 4j 3 Y 4j 5.80 .
2 Y 4j 4 Y 4j 6.14 .
2 Y 4j 5 Y 2a 8.97 .
2 Y 4j 6 Y 2a 3.68 .
2 Y 4j 7 Si 4j 2.98 .
2 Y 4j 8 Si 4j 3.08 .
2 Y 4j 9 Si 4j 7.76 .
2 Y 4j 10 Si 4j 6.13 .
2 Y 4j 11 Ni 4i 2.79 .
2 Y 4j 12 Ni 4i 4.70 .
2 Y 4j 13 Ni 4i 6.91 .
2 Y 4j 14 Ni 4i 4.72 .
3 Y 4j 4 Y 4j 5.80 .
3 Y 4j 5 Y 2a 3.68 .
3 Y 4j 6 Y 2a 8.97 .
3 Y 4j 7 Si 4j 6.48 .
3 Y 4j 8 Si 4j 3.12 .
3 Y 4j 9 Si 4j 3.12 .
3 Y 4j 10 Si 4j 6.48 .
3 Y 4j 11 Ni 4i 7.31 .
3 Y 4j 12 Ni 4i 3.12 .
3 Y 4j 13 Ni 4i 3.12 .
3 Y 4j 14 Ni 4i 7.31 .
4 Y 4j 5 Y 2a 3.73 .
4 Y 4j 6 Y 2a 3.68 .
4 Y 4j 7 Si 4j 6.13 .
4 Y 4j 8 Si 4j 7.76 .
4 Y 4j 9 Si 4j 3.08 .
4 Y 4j 10 Si 4j 2.98 .
4 Y 4j 11 Ni 4i 4.72 .
4 Y 4j 12 Ni 4i 6.91 .
4 Y 4j 13 Ni 4i 4.70 .
4 Y 4j 14 Ni 4i 2.79 .
5 Y 2a 6 Y 2a 5.80 .
5 Y 2a 7 Si 4j 7.76 .
5 Y 2a 8 Si 4j 6.13 .
5 Y 2a 9 Si 4j 2.98 .
5 Y 2a 10 Si 4j 3.08 .
5 Y 2a 11 Ni 4i 6.91 .
5 Y 2a 12 Ni 4i 4.72 .
5 Y 2a 13 Ni 4i 2.79 .
5 Y 2a 14 Ni 4i 4.70 .
6 Y 2a 7 Si 4j 3.12 .
6 Y 2a 8 Si 4j 6.48 .
6 Y 2a 9 Si 4j 6.48 .
6 Y 2a 10 Si 4j 3.12 .
6 Y 2a 11 Ni 4i 3.12 .
6 Y 2a 12 Ni 4i 7.31 .
6 Y 2a 13 Ni 4i 7.31 .
6 Y 2a 14 Ni 4i 3.12 .
7 Si 4j 8 Si 4j 4.78 .
7 Si 4j 9 Si 4j 8.97 .
7 Si 4j 10 Si 4j 4.68 .
7 Si 4j 11 Ni 4i 2.34 .
7 Si 4j 12 Ni 4i 5.38 .
7 Si 4j 13 Ni 4i 7.62 .
7 Si 4j 14 Ni 4i 4.06 .
8 Si 4j 9 Si 4j 4.68 .
8 Si 4j 10 Si 4j 8.97 .
8 Si 4j 11 Ni 4i 5.38 .
8 Si 4j 12 Ni 4i 2.34 .
8 Si 4j 13 Ni 4i 4.06 .
8 Si 4j 14 Ni 4i 7.62 .
9 Si 4j 10 Si 4j 4.78 .
9 Si 4j 11 Ni 4i 7.62 .
9 Si 4j 12 Ni 4i 4.06 .
9 Si 4j 13 Ni 4i 2.34 .
9 Si 4j 14 Ni 4i 5.38 .
10 Si 4j 11 Ni 4i 4.06 .
10 Si 4j 12 Ni 4i 7.62 .
10 Si 4j 13 Ni 4i 5.38 .
10 Si 4j 14 Ni 4i 2.34 .
11 Ni 4i 12 Ni 4i 6.78 .
11 Ni 4i 13 Ni 4i 8.97 .
11 Ni 4i 14 Ni 4i 2.36 .
12 Ni 4i 13 Ni 4i 2.36 .
12 Ni 4i 14 Ni 4i 8.97 .
13 Ni 4i 14 Ni 4i 6.78 .
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-1207763
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