Material:

YSi2Ni

ID:

MMD-3185

Explore database:

Compounds with the same formula: YSi2Ni (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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

YSi2Ni

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.9956

b (Å)

16.5030

c (Å)

3.9584

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

261.015

Density (g/cm3)

5.185

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-847.0 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: YSi2Ni

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 4c 0.000000 0.394416 0.750000 0.00 . .
2 Y 4c 0.500000 0.105584 0.250000 0.00 . .
3 Y 4c 0.500000 0.894416 0.750000 0.00 . .
4 Y 4c 0.000000 0.605584 0.250000 0.00 . .
5 Si 4c 0.000000 0.040036 0.750000 -0.00 . .
6 Si 4c 0.500000 0.459964 0.250000 -0.00 . .
7 Si 4c 0.500000 0.250167 0.750000 -0.00 . .
8 Si 4c 0.000000 0.249833 0.250000 -0.00 . .
9 Si 4c 0.500000 0.540036 0.750000 -0.00 . .
10 Si 4c 0.000000 0.959964 0.250000 -0.00 . .
11 Si 4c 0.000000 0.750167 0.750000 -0.00 . .
12 Si 4c 0.500000 0.749833 0.250000 -0.00 . .
13 Ni 4c 0.000000 0.177481 0.750000 0.00 . .
14 Ni 4c 0.500000 0.322519 0.250000 0.00 . .
15 Ni 4c 0.500000 0.677481 0.750000 0.00 . .
16 Ni 4c 0.000000 0.822519 0.250000 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 4c 2 Y 4c 5.53 .
1 Y 4c 3 Y 4c 8.49 .
1 Y 4c 4 Y 4c 4.01 .
1 Y 4c 5 Si 4c 5.85 .
1 Y 4c 6 Si 4c 3.01 .
1 Y 4c 7 Si 4c 3.11 .
1 Y 4c 8 Si 4c 3.10 .
1 Y 4c 9 Si 4c 3.13 .
1 Y 4c 10 Si 4c 7.44 .
1 Y 4c 11 Si 4c 5.87 .
1 Y 4c 12 Si 4c 6.50 .
1 Y 4c 13 Ni 4c 3.58 .
1 Y 4c 14 Ni 4c 3.05 .
1 Y 4c 15 Ni 4c 5.08 .
1 Y 4c 16 Ni 4c 7.34 .
2 Y 4c 3 Y 4c 4.01 .
2 Y 4c 4 Y 4c 8.49 .
2 Y 4c 5 Si 4c 3.01 .
2 Y 4c 6 Si 4c 5.85 .
2 Y 4c 7 Si 4c 3.10 .
2 Y 4c 8 Si 4c 3.11 .
2 Y 4c 9 Si 4c 7.44 .
2 Y 4c 10 Si 4c 3.13 .
2 Y 4c 11 Si 4c 6.50 .
2 Y 4c 12 Si 4c 5.87 .
2 Y 4c 13 Ni 4c 3.05 .
2 Y 4c 14 Ni 4c 3.58 .
2 Y 4c 15 Ni 4c 7.34 .
2 Y 4c 16 Ni 4c 5.08 .
3 Y 4c 4 Y 4c 5.53 .
3 Y 4c 5 Si 4c 3.13 .
3 Y 4c 6 Si 4c 7.44 .
3 Y 4c 7 Si 4c 5.87 .
3 Y 4c 8 Si 4c 6.50 .
3 Y 4c 9 Si 4c 5.85 .
3 Y 4c 10 Si 4c 3.01 .
3 Y 4c 11 Si 4c 3.11 .
3 Y 4c 12 Si 4c 3.10 .
3 Y 4c 13 Ni 4c 5.08 .
3 Y 4c 14 Ni 4c 7.34 .
3 Y 4c 15 Ni 4c 3.58 .
3 Y 4c 16 Ni 4c 3.05 .
4 Y 4c 5 Si 4c 7.44 .
4 Y 4c 6 Si 4c 3.13 .
4 Y 4c 7 Si 4c 6.50 .
4 Y 4c 8 Si 4c 5.87 .
4 Y 4c 9 Si 4c 3.01 .
4 Y 4c 10 Si 4c 5.85 .
4 Y 4c 11 Si 4c 3.10 .
4 Y 4c 12 Si 4c 3.11 .
4 Y 4c 13 Ni 4c 7.34 .
4 Y 4c 14 Ni 4c 5.08 .
4 Y 4c 15 Ni 4c 3.05 .
4 Y 4c 16 Ni 4c 3.58 .
5 Si 4c 6 Si 4c 7.48 .
5 Si 4c 7 Si 4c 4.00 .
5 Si 4c 8 Si 4c 3.99 .
5 Si 4c 9 Si 4c 8.49 .
5 Si 4c 10 Si 4c 2.38 .
5 Si 4c 11 Si 4c 4.78 .
5 Si 4c 12 Si 4c 5.55 .
5 Si 4c 13 Ni 4c 2.27 .
5 Si 4c 14 Ni 4c 5.44 .
5 Si 4c 15 Ni 4c 6.31 .
5 Si 4c 16 Ni 4c 4.10 .
6 Si 4c 7 Si 4c 3.99 .
6 Si 4c 8 Si 4c 4.00 .
6 Si 4c 9 Si 4c 2.38 .
6 Si 4c 10 Si 4c 8.49 .
6 Si 4c 11 Si 4c 5.55 .
6 Si 4c 12 Si 4c 4.78 .
6 Si 4c 13 Ni 4c 5.44 .
6 Si 4c 14 Ni 4c 2.27 .
6 Si 4c 15 Ni 4c 4.10 .
6 Si 4c 16 Ni 4c 6.31 .
7 Si 4c 8 Si 4c 2.81 .
7 Si 4c 9 Si 4c 4.78 .
7 Si 4c 10 Si 4c 5.55 .
7 Si 4c 11 Si 4c 8.49 .
7 Si 4c 12 Si 4c 8.48 .
7 Si 4c 13 Ni 4c 2.33 .
7 Si 4c 14 Ni 4c 2.31 .
7 Si 4c 15 Ni 4c 7.05 .
7 Si 4c 16 Ni 4c 7.60 .
8 Si 4c 9 Si 4c 5.55 .
8 Si 4c 10 Si 4c 4.78 .
8 Si 4c 11 Si 4c 8.48 .
8 Si 4c 12 Si 4c 8.49 .
8 Si 4c 13 Ni 4c 2.31 .
8 Si 4c 14 Ni 4c 2.33 .
8 Si 4c 15 Ni 4c 7.60 .
8 Si 4c 16 Ni 4c 7.05 .
9 Si 4c 10 Si 4c 7.48 .
9 Si 4c 11 Si 4c 4.00 .
9 Si 4c 12 Si 4c 3.99 .
9 Si 4c 13 Ni 4c 6.31 .
9 Si 4c 14 Ni 4c 4.10 .
9 Si 4c 15 Ni 4c 2.27 .
9 Si 4c 16 Ni 4c 5.44 .
10 Si 4c 11 Si 4c 3.99 .
10 Si 4c 12 Si 4c 4.00 .
10 Si 4c 13 Ni 4c 4.10 .
10 Si 4c 14 Ni 4c 6.31 .
10 Si 4c 15 Ni 4c 5.44 .
10 Si 4c 16 Ni 4c 2.27 .
11 Si 4c 12 Si 4c 2.81 .
11 Si 4c 13 Ni 4c 7.05 .
11 Si 4c 14 Ni 4c 7.60 .
11 Si 4c 15 Ni 4c 2.33 .
11 Si 4c 16 Ni 4c 2.31 .
12 Si 4c 13 Ni 4c 7.60 .
12 Si 4c 14 Ni 4c 7.05 .
12 Si 4c 15 Ni 4c 2.31 .
12 Si 4c 16 Ni 4c 2.33 .
13 Ni 4c 14 Ni 4c 3.69 .
13 Ni 4c 15 Ni 4c 8.49 .
13 Ni 4c 16 Ni 4c 6.18 .
14 Ni 4c 15 Ni 4c 6.18 .
14 Ni 4c 16 Ni 4c 8.49 .
15 Ni 4c 16 Ni 4c 3.69 .
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-1206088
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