Material:

YSiNi4

ID:

MMD-3106

Explore database:

Compounds with the same formula: YSiNi4 (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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

YSiNi4

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.1049

b (Å)

8.2312

c (Å)

3.9436

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

165.709

Density (g/cm3)

7.050

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-606.7 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: YSiNi4

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 2a 0.000000 0.000000 0.000000 -0.00 . .
2 Y 2a 0.500000 0.500000 0.000000 -0.00 . .
3 Si 2c 0.500000 0.000000 0.500000 0.00 . .
4 Si 2c 0.000000 0.500000 0.500000 0.00 . .
5 Ni 4i 0.500000 0.158658 0.000000 -0.00 . .
6 Ni 4i 0.500000 0.841342 0.000000 -0.00 . .
7 Ni 4i 0.750000 0.250000 0.500000 0.00 . .
8 Ni 4i 0.750000 0.750000 0.500000 0.00 . .
9 Ni 4f 0.000000 0.658658 0.000000 -0.00 . .
10 Ni 4f 0.000000 0.341342 0.000000 -0.00 . .
11 Ni 4f 0.250000 0.750000 0.500000 0.00 . .
12 Ni 4f 0.250000 0.250000 0.500000 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 2a 2 Y 2a 4.84 .
1 Y 2a 3 Si 2c 3.23 .
1 Y 2a 4 Si 2c 4.56 .
1 Y 2a 5 Ni 4i 2.87 .
1 Y 2a 6 Ni 4i 2.87 .
1 Y 2a 7 Ni 4i 3.12 .
1 Y 2a 8 Ni 4i 3.12 .
1 Y 2a 9 Ni 4f 2.81 .
1 Y 2a 10 Ni 4f 2.81 .
1 Y 2a 11 Ni 4f 3.12 .
1 Y 2a 12 Ni 4f 3.12 .
2 Y 2a 3 Si 2c 4.56 .
2 Y 2a 4 Si 2c 3.23 .
2 Y 2a 5 Ni 4i 2.81 .
2 Y 2a 6 Ni 4i 2.81 .
2 Y 2a 7 Ni 4i 3.12 .
2 Y 2a 8 Ni 4i 3.12 .
2 Y 2a 9 Ni 4f 2.87 .
2 Y 2a 10 Ni 4f 2.87 .
2 Y 2a 11 Ni 4f 3.12 .
2 Y 2a 12 Ni 4f 3.12 .
3 Si 2c 4 Si 2c 4.84 .
3 Si 2c 5 Ni 4i 2.37 .
3 Si 2c 6 Ni 4i 2.37 .
3 Si 2c 7 Ni 4i 2.42 .
3 Si 2c 8 Ni 4i 2.42 .
3 Si 2c 9 Ni 4f 4.28 .
3 Si 2c 10 Ni 4f 4.28 .
3 Si 2c 11 Ni 4f 2.42 .
3 Si 2c 12 Ni 4f 2.42 .
4 Si 2c 5 Ni 4i 4.28 .
4 Si 2c 6 Ni 4i 4.28 .
4 Si 2c 7 Ni 4i 2.42 .
4 Si 2c 8 Ni 4i 2.42 .
4 Si 2c 9 Ni 4f 2.37 .
4 Si 2c 10 Ni 4f 2.37 .
4 Si 2c 11 Ni 4f 2.42 .
4 Si 2c 12 Ni 4f 2.42 .
5 Ni 4i 6 Ni 4i 2.61 .
5 Ni 4i 7 Ni 4i 2.47 .
5 Ni 4i 8 Ni 4i 4.10 .
5 Ni 4i 9 Ni 4f 4.84 .
5 Ni 4i 10 Ni 4f 2.96 .
5 Ni 4i 11 Ni 4f 4.10 .
5 Ni 4i 12 Ni 4f 2.47 .
6 Ni 4i 7 Ni 4i 4.10 .
6 Ni 4i 8 Ni 4i 2.47 .
6 Ni 4i 9 Ni 4f 2.96 .
6 Ni 4i 10 Ni 4f 4.84 .
6 Ni 4i 11 Ni 4f 2.47 .
6 Ni 4i 12 Ni 4f 4.10 .
7 Ni 4i 8 Ni 4i 4.12 .
7 Ni 4i 9 Ni 4f 4.10 .
7 Ni 4i 10 Ni 4f 2.47 .
7 Ni 4i 11 Ni 4f 4.84 .
7 Ni 4i 12 Ni 4f 2.55 .
8 Ni 4i 9 Ni 4f 2.47 .
8 Ni 4i 10 Ni 4f 4.10 .
8 Ni 4i 11 Ni 4f 2.55 .
8 Ni 4i 12 Ni 4f 4.84 .
9 Ni 4f 10 Ni 4f 2.61 .
9 Ni 4f 11 Ni 4f 2.47 .
9 Ni 4f 12 Ni 4f 4.10 .
10 Ni 4f 11 Ni 4f 4.10 .
10 Ni 4f 12 Ni 4f 2.47 .
11 Ni 4f 12 Ni 4f 4.12 .
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-1072437
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