Material:

Y3Si3Ni

ID:

MMD-3229

Explore database:

Compounds with the same formula: Y3Si3Ni (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

44

Hermann-Mauguin

Imm2

Hall

I 2 -2

Point group

mm2

Structure data:

Normalized formula

Y3Si3Ni

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

7

Structure search

MP

Lattice parameters:

a (Å)

3.9085

b (Å)

4.1442

c (Å)

17.4299

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

282.318

Density (g/cm3)

4.819

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-808.9 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: Y3Si3Ni

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

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 2b 0.000000 0.500000 0.318095 0.00 . .
2 Y 2b 0.500000 0.000000 0.184407 0.00 . .
3 Y 2b 0.500000 0.500000 0.499218 -0.00 . .
4 Y 2b 0.500000 0.000000 0.818095 0.00 . .
5 Y 2a 0.000000 0.500000 0.684407 0.00 . .
6 Y 2a 0.000000 0.000000 0.999218 -0.00 . .
7 Si 2b 0.000000 0.500000 0.144154 -0.00 . .
8 Si 2b 0.500000 0.000000 0.361726 -0.00 . .
9 Si 2b 0.500000 0.500000 0.059506 -0.00 . .
10 Si 2b 0.500000 0.000000 0.644154 -0.00 . .
11 Si 2a 0.000000 0.500000 0.861726 -0.00 . .
12 Si 2a 0.000000 0.000000 0.559506 -0.00 . .
13 Ni 2a 0.000000 0.000000 0.432895 -0.00 . .
14 Ni 2a 0.500000 0.500000 0.932895 -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 2b 2 Y 2b 3.68 .
1 Y 2b 3 Y 2b 3.71 .
1 Y 2b 4 Y 2b 9.17 .
1 Y 2b 5 Y 2a 6.38 .
1 Y 2b 6 Y 2a 5.93 .
1 Y 2b 7 Si 2b 3.03 .
1 Y 2b 8 Si 2b 2.95 .
1 Y 2b 9 Si 2b 4.91 .
1 Y 2b 10 Si 2b 6.36 .
1 Y 2b 11 Si 2a 7.95 .
1 Y 2b 12 Si 2a 4.69 .
1 Y 2b 13 Ni 2a 2.88 .
1 Y 2b 14 Ni 2a 6.99 .
2 Y 2b 3 Y 2b 5.87 .
2 Y 2b 4 Y 2b 6.38 .
2 Y 2b 5 Y 2a 9.17 .
2 Y 2b 6 Y 2a 3.77 .
2 Y 2b 7 Si 2b 2.93 .
2 Y 2b 8 Si 2b 3.09 .
2 Y 2b 9 Si 2b 3.01 .
2 Y 2b 10 Si 2b 8.01 .
2 Y 2b 11 Si 2a 6.30 .
2 Y 2b 12 Si 2a 6.82 .
2 Y 2b 13 Ni 2a 4.75 .
2 Y 2b 14 Ni 2a 4.85 .
3 Y 2b 4 Y 2b 5.93 .
3 Y 2b 5 Y 2a 3.77 .
3 Y 2b 6 Y 2a 9.17 .
3 Y 2b 7 Si 2b 6.49 .
3 Y 2b 8 Si 2b 3.17 .
3 Y 2b 9 Si 2b 7.66 .
3 Y 2b 10 Si 2b 3.27 .
3 Y 2b 11 Si 2a 6.61 .
3 Y 2b 12 Si 2a 3.04 .
3 Y 2b 13 Ni 2a 3.07 .
3 Y 2b 14 Ni 2a 7.56 .
4 Y 2b 5 Y 2a 3.68 .
4 Y 2b 6 Y 2a 3.71 .
4 Y 2b 7 Si 2b 6.36 .
4 Y 2b 8 Si 2b 7.95 .
4 Y 2b 9 Si 2b 4.69 .
4 Y 2b 10 Si 2b 3.03 .
4 Y 2b 11 Si 2a 2.95 .
4 Y 2b 12 Si 2a 4.91 .
4 Y 2b 13 Ni 2a 6.99 .
4 Y 2b 14 Ni 2a 2.88 .
5 Y 2a 6 Y 2a 5.87 .
5 Y 2a 7 Si 2b 8.01 .
5 Y 2a 8 Si 2b 6.30 .
5 Y 2a 9 Si 2b 6.82 .
5 Y 2a 10 Si 2b 2.93 .
5 Y 2a 11 Si 2a 3.09 .
5 Y 2a 12 Si 2a 3.01 .
5 Y 2a 13 Ni 2a 4.85 .
5 Y 2a 14 Ni 2a 4.75 .
6 Y 2a 7 Si 2b 3.27 .
6 Y 2a 8 Si 2b 6.61 .
6 Y 2a 9 Si 2b 3.04 .
6 Y 2a 10 Si 2b 6.49 .
6 Y 2a 11 Si 2a 3.17 .
6 Y 2a 12 Si 2a 7.66 .
6 Y 2a 13 Ni 2a 7.56 .
6 Y 2a 14 Ni 2a 3.07 .
7 Si 2b 8 Si 2b 4.74 .
7 Si 2b 9 Si 2b 2.45 .
7 Si 2b 10 Si 2b 9.17 .
7 Si 2b 11 Si 2a 4.92 .
7 Si 2b 12 Si 2a 7.53 .
7 Si 2b 13 Ni 2a 5.44 .
7 Si 2b 14 Ni 2a 4.17 .
8 Si 2b 9 Si 2b 5.66 .
8 Si 2b 10 Si 2b 4.92 .
8 Si 2b 11 Si 2a 9.17 .
8 Si 2b 12 Si 2a 3.96 .
8 Si 2b 13 Ni 2a 2.31 .
8 Si 2b 14 Ni 2a 7.76 .
9 Si 2b 10 Si 2b 7.53 .
9 Si 2b 11 Si 2a 3.96 .
9 Si 2b 12 Si 2a 9.17 .
9 Si 2b 13 Ni 2a 7.10 .
9 Si 2b 14 Ni 2a 2.21 .
10 Si 2b 11 Si 2a 4.74 .
10 Si 2b 12 Si 2a 2.45 .
10 Si 2b 13 Ni 2a 4.17 .
10 Si 2b 14 Ni 2a 5.44 .
11 Si 2a 12 Si 2a 5.66 .
11 Si 2a 13 Ni 2a 7.76 .
11 Si 2a 14 Ni 2a 2.31 .
12 Si 2a 13 Ni 2a 2.21 .
12 Si 2a 14 Ni 2a 7.10 .
13 Ni 2a 14 Ni 2a 9.17 .
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-1216074
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