Material:

Y3Ni

ID:

MMD-1478

Explore database:

Compounds with the same formula: Y3Ni (1 entry found)
Compounds with the same elements: Y-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

Y3Ni

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

3

Structure search

MP

Lattice parameters:

a (Å)

6.8672

b (Å)

9.7038

c (Å)

6.3667

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

424.262

Density (g/cm3)

5.095

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-242.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Y3Ni

1 entry found

Compounds with the same elements: Y-Ni

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.03 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 8d 0.321160 0.679612 0.067417 0.00 . .
2 Y 8d 0.178840 0.179612 0.432583 0.00 . .
3 Y 8d 0.678840 0.320388 0.567417 0.00 . .
4 Y 8d 0.821160 0.820388 0.932583 0.00 . .
5 Y 8d 0.678840 0.320388 0.932583 0.00 . .
6 Y 8d 0.821160 0.820388 0.567417 0.00 . .
7 Y 8d 0.321160 0.679612 0.432583 0.00 . .
8 Y 8d 0.178840 0.179612 0.067417 0.00 . .
9 Y 4c 0.853947 0.535566 0.250000 0.00 . .
10 Y 4c 0.646053 0.035566 0.250000 0.00 . .
11 Y 4c 0.146053 0.464434 0.750000 0.00 . .
12 Y 4c 0.353947 0.964434 0.750000 0.00 . .
13 Ni 4c 0.057000 0.889600 0.250000 0.00 . .
14 Ni 4c 0.443000 0.389600 0.250000 0.00 . .
15 Ni 4c 0.943000 0.110400 0.750000 0.00 . .
16 Ni 4c 0.557000 0.610400 0.750000 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 8d 2 Y 8d 5.47 .
1 Y 8d 3 Y 8d 5.32 .
1 Y 8d 4 Y 8d 3.79 .
1 Y 8d 5 Y 8d 4.35 .
1 Y 8d 6 Y 8d 4.88 .
1 Y 8d 7 Y 8d 2.32 .
1 Y 8d 8 Y 8d 4.95 .
1 Y 8d 9 Y 4c 3.69 .
1 Y 8d 10 Y 4c 4.27 .
1 Y 8d 11 Y 4c 3.14 .
1 Y 8d 12 Y 4c 3.43 .
1 Y 8d 13 Ni 4c 2.97 .
1 Y 8d 14 Ni 4c 3.16 .
1 Y 8d 15 Ni 4c 5.32 .
1 Y 8d 16 Ni 4c 2.68 .
2 Y 8d 3 Y 8d 3.79 .
2 Y 8d 4 Y 8d 5.32 .
2 Y 8d 5 Y 8d 4.88 .
2 Y 8d 6 Y 8d 4.35 .
2 Y 8d 7 Y 8d 4.95 .
2 Y 8d 8 Y 8d 2.32 .
2 Y 8d 9 Y 4c 4.27 .
2 Y 8d 10 Y 4c 3.69 .
2 Y 8d 11 Y 4c 3.43 .
2 Y 8d 12 Y 4c 3.14 .
2 Y 8d 13 Ni 4c 3.16 .
2 Y 8d 14 Ni 4c 2.97 .
2 Y 8d 15 Ni 4c 2.68 .
2 Y 8d 16 Ni 4c 5.32 .
3 Y 8d 4 Y 8d 5.47 .
3 Y 8d 5 Y 8d 2.32 .
3 Y 8d 6 Y 8d 4.95 .
3 Y 8d 7 Y 8d 4.35 .
3 Y 8d 8 Y 8d 4.88 .
3 Y 8d 9 Y 4c 3.14 .
3 Y 8d 10 Y 4c 3.43 .
3 Y 8d 11 Y 4c 3.69 .
3 Y 8d 12 Y 4c 4.27 .
3 Y 8d 13 Ni 4c 5.32 .
3 Y 8d 14 Ni 4c 2.68 .
3 Y 8d 15 Ni 4c 2.97 .
3 Y 8d 16 Ni 4c 3.16 .
4 Y 8d 5 Y 8d 4.95 .
4 Y 8d 6 Y 8d 2.32 .
4 Y 8d 7 Y 8d 4.88 .
4 Y 8d 8 Y 8d 4.35 .
4 Y 8d 9 Y 4c 3.43 .
4 Y 8d 10 Y 4c 3.14 .
4 Y 8d 11 Y 4c 4.27 .
4 Y 8d 12 Y 4c 3.69 .
4 Y 8d 13 Ni 4c 2.68 .
4 Y 8d 14 Ni 4c 5.32 .
4 Y 8d 15 Ni 4c 3.16 .
4 Y 8d 16 Ni 4c 2.97 .
5 Y 8d 6 Y 8d 5.47 .
5 Y 8d 7 Y 8d 5.32 .
5 Y 8d 8 Y 8d 3.79 .
5 Y 8d 9 Y 4c 3.14 .
5 Y 8d 10 Y 4c 3.43 .
5 Y 8d 11 Y 4c 3.69 .
5 Y 8d 12 Y 4c 4.27 .
5 Y 8d 13 Ni 4c 5.32 .
5 Y 8d 14 Ni 4c 2.68 .
5 Y 8d 15 Ni 4c 2.97 .
5 Y 8d 16 Ni 4c 3.16 .
6 Y 8d 7 Y 8d 3.79 .
6 Y 8d 8 Y 8d 5.32 .
6 Y 8d 9 Y 4c 3.43 .
6 Y 8d 10 Y 4c 3.14 .
6 Y 8d 11 Y 4c 4.27 .
6 Y 8d 12 Y 4c 3.69 .
6 Y 8d 13 Ni 4c 2.68 .
6 Y 8d 14 Ni 4c 5.32 .
6 Y 8d 15 Ni 4c 3.16 .
6 Y 8d 16 Ni 4c 2.97 .
7 Y 8d 8 Y 8d 5.47 .
7 Y 8d 9 Y 4c 3.69 .
7 Y 8d 10 Y 4c 4.27 .
7 Y 8d 11 Y 4c 3.14 .
7 Y 8d 12 Y 4c 3.43 .
7 Y 8d 13 Ni 4c 2.97 .
7 Y 8d 14 Ni 4c 3.16 .
7 Y 8d 15 Ni 4c 5.32 .
7 Y 8d 16 Ni 4c 2.68 .
8 Y 8d 9 Y 4c 4.27 .
8 Y 8d 10 Y 4c 3.69 .
8 Y 8d 11 Y 4c 3.43 .
8 Y 8d 12 Y 4c 3.14 .
8 Y 8d 13 Ni 4c 3.16 .
8 Y 8d 14 Ni 4c 2.97 .
8 Y 8d 15 Ni 4c 2.68 .
8 Y 8d 16 Ni 4c 5.32 .
9 Y 4c 10 Y 4c 5.06 .
9 Y 4c 11 Y 4c 3.83 .
9 Y 4c 12 Y 4c 6.26 .
9 Y 4c 13 Ni 4c 3.71 .
9 Y 4c 14 Ni 4c 3.16 .
9 Y 4c 15 Ni 4c 5.25 .
9 Y 4c 16 Ni 4c 3.85 .
10 Y 4c 11 Y 4c 6.26 .
10 Y 4c 12 Y 4c 3.83 .
10 Y 4c 13 Ni 4c 3.16 .
10 Y 4c 14 Ni 4c 3.71 .
10 Y 4c 15 Ni 4c 3.85 .
10 Y 4c 16 Ni 4c 5.25 .
11 Y 4c 12 Y 4c 5.06 .
11 Y 4c 13 Ni 4c 5.25 .
11 Y 4c 14 Ni 4c 3.85 .
11 Y 4c 15 Ni 4c 3.71 .
11 Y 4c 16 Ni 4c 3.16 .
12 Y 4c 13 Ni 4c 3.85 .
12 Y 4c 14 Ni 4c 5.25 .
12 Y 4c 15 Ni 4c 3.16 .
12 Y 4c 16 Ni 4c 3.71 .
13 Ni 4c 14 Ni 4c 5.53 .
13 Ni 4c 15 Ni 4c 3.92 .
13 Ni 4c 16 Ni 4c 5.41 .
14 Ni 4c 15 Ni 4c 5.41 .
14 Ni 4c 16 Ni 4c 3.92 .
15 Ni 4c 16 Ni 4c 5.53 .
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-1105633
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