Material:

YSiNi

ID:

MMD-3374

Explore database:

Compounds with the same formula: YSiNi (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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

YSiNi

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)

6.8978

b (Å)

4.1592

c (Å)

7.1875

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

206.205

Density (g/cm3)

5.659

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-828.6 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: YSiNi

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 0.250000 0.491729 0.201481 -0.00 . .
2 Y 4c 0.750000 0.508271 0.798519 -0.00 . .
3 Y 4c 0.250000 0.991729 0.298519 -0.00 . .
4 Y 4c 0.750000 0.008271 0.701481 -0.00 . .
5 Si 4c 0.250000 0.807984 0.911465 0.00 . .
6 Si 4c 0.750000 0.192016 0.088535 0.00 . .
7 Si 4c 0.250000 0.307984 0.588535 0.00 . .
8 Si 4c 0.750000 0.692016 0.411465 0.00 . .
9 Ni 4c 0.750000 0.814243 0.081388 0.00 . .
10 Ni 4c 0.250000 0.185757 0.918612 0.00 . .
11 Ni 4c 0.750000 0.314243 0.418612 0.00 . .
12 Ni 4c 0.250000 0.685757 0.581388 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.)

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 4.50 .
1 Y 4c 3 Y 4c 2.19 .
1 Y 4c 4 Y 4c 5.37 .
1 Y 4c 5 Si 4c 2.46 .
1 Y 4c 6 Si 4c 3.76 .
1 Y 4c 7 Si 4c 2.89 .
1 Y 4c 8 Si 4c 3.86 .
1 Y 4c 9 Ni 4c 3.80 .
1 Y 4c 10 Ni 4c 2.40 .
1 Y 4c 11 Ni 4c 3.86 .
1 Y 4c 12 Ni 4c 2.85 .
2 Y 4c 3 Y 4c 5.37 .
2 Y 4c 4 Y 4c 2.19 .
2 Y 4c 5 Si 4c 3.76 .
2 Y 4c 6 Si 4c 2.46 .
2 Y 4c 7 Si 4c 3.86 .
2 Y 4c 8 Si 4c 2.89 .
2 Y 4c 9 Ni 4c 2.40 .
2 Y 4c 10 Ni 4c 3.80 .
2 Y 4c 11 Ni 4c 2.85 .
2 Y 4c 12 Ni 4c 3.86 .
3 Y 4c 4 Y 4c 4.50 .
3 Y 4c 5 Si 4c 2.89 .
3 Y 4c 6 Si 4c 3.86 .
3 Y 4c 7 Si 4c 2.46 .
3 Y 4c 8 Si 4c 3.76 .
3 Y 4c 9 Ni 4c 3.86 .
3 Y 4c 10 Ni 4c 2.85 .
3 Y 4c 11 Ni 4c 3.80 .
3 Y 4c 12 Ni 4c 2.40 .
4 Y 4c 5 Si 4c 3.86 .
4 Y 4c 6 Si 4c 2.89 .
4 Y 4c 7 Si 4c 3.76 .
4 Y 4c 8 Si 4c 2.46 .
4 Y 4c 9 Ni 4c 2.85 .
4 Y 4c 10 Ni 4c 3.86 .
4 Y 4c 11 Ni 4c 2.40 .
4 Y 4c 12 Ni 4c 3.80 .
5 Si 4c 6 Si 4c 4.01 .
5 Si 4c 7 Si 4c 3.12 .
5 Si 4c 8 Si 4c 5.00 .
5 Si 4c 9 Ni 4c 3.66 .
5 Si 4c 10 Ni 4c 1.57 .
5 Si 4c 11 Ni 4c 5.35 .
5 Si 4c 12 Ni 4c 2.43 .
6 Si 4c 7 Si 4c 5.00 .
6 Si 4c 8 Si 4c 3.12 .
6 Si 4c 9 Ni 4c 1.57 .
6 Si 4c 10 Ni 4c 3.66 .
6 Si 4c 11 Ni 4c 2.43 .
6 Si 4c 12 Ni 4c 5.35 .
7 Si 4c 8 Si 4c 4.01 .
7 Si 4c 9 Ni 4c 5.35 .
7 Si 4c 10 Ni 4c 2.43 .
7 Si 4c 11 Ni 4c 3.66 .
7 Si 4c 12 Ni 4c 1.57 .
8 Si 4c 9 Ni 4c 2.43 .
8 Si 4c 10 Ni 4c 5.35 .
8 Si 4c 11 Ni 4c 1.57 .
8 Si 4c 12 Ni 4c 3.66 .
9 Ni 4c 10 Ni 4c 3.96 .
9 Ni 4c 11 Ni 4c 3.19 .
9 Ni 4c 12 Ni 4c 5.01 .
10 Ni 4c 11 Ni 4c 5.01 .
10 Ni 4c 12 Ni 4c 3.19 .
11 Ni 4c 12 Ni 4c 3.96 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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-20557


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