Material:

Y2(CuNi)5

ID:

MMD-3231

Explore database:

Compounds with the same formula: Y2(CuNi)5 (1 entry found)
Compounds with the same elements: Y-Cu-Ni (1 entry 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

47

Hermann-Mauguin

Pmmm

Hall

-P 2 2

Point group

mmm

Structure data:

Normalized formula

Y2(CuNi)5

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

7

Structure search

MP


Lattice parameters:

a (Å)

3.9688

b (Å)

4.9954

c (Å)

8.6260

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

171.016

Density (g/cm3)

7.661

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-274.6 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: Y2(CuNi)5

1 entry found

Compounds with the same elements: Y-Cu-Ni

1 entry found

Binary compounds in Y-Cu system

No entries found

Binary compounds in Y-Ni system

11 entries found

Binary compounds in Cu-Ni system

6 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 1a 0.000000 0.000000 0.000000 -0.00 . .
2 Y 1g 0.000000 0.500000 0.500000 -0.00 . .
3 Cu 2q 0.000000 0.000000 0.330927 -0.00 . .
4 Cu 2q 0.000000 0.500000 0.832421 0.00 . .
5 Cu 2r 0.000000 0.500000 0.167579 0.00 . .
6 Cu 2r 0.000000 0.000000 0.669073 -0.00 . .
7 Cu 1d 0.500000 0.000000 0.500000 0.00 . .
8 Ni 1f 0.500000 0.500000 0.000000 0.00 . .
9 Ni 4v 0.500000 0.251587 0.248599 -0.00 . .
10 Ni 4v 0.500000 0.748413 0.751401 -0.00 . .
11 Ni 4v 0.500000 0.748413 0.248599 -0.00 . .
12 Ni 4v 0.500000 0.251587 0.751401 -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 1a 2 Y 1g 4.98 .
1 Y 1a 3 Cu 2q 2.85 .
1 Y 1a 4 Cu 2q 2.89 .
1 Y 1a 5 Cu 2r 2.89 .
1 Y 1a 6 Cu 2r 2.85 .
1 Y 1a 7 Cu 1d 4.75 .
1 Y 1a 8 Ni 1f 3.19 .
1 Y 1a 9 Ni 4v 3.18 .
1 Y 1a 10 Ni 4v 3.18 .
1 Y 1a 11 Ni 4v 3.18 .
1 Y 1a 12 Ni 4v 3.18 .
2 Y 1g 3 Cu 2q 2.89 .
2 Y 1g 4 Cu 2q 2.87 .
2 Y 1g 5 Cu 2r 2.87 .
2 Y 1g 6 Cu 2r 2.89 .
2 Y 1g 7 Cu 1d 3.19 .
2 Y 1g 8 Ni 1f 4.75 .
2 Y 1g 9 Ni 4v 3.19 .
2 Y 1g 10 Ni 4v 3.19 .
2 Y 1g 11 Ni 4v 3.19 .
2 Y 1g 12 Ni 4v 3.19 .
3 Cu 2q 4 Cu 2q 4.97 .
3 Cu 2q 5 Cu 2r 2.87 .
3 Cu 2q 6 Cu 2r 2.92 .
3 Cu 2q 7 Cu 1d 2.46 .
3 Cu 2q 8 Ni 1f 4.28 .
3 Cu 2q 9 Ni 4v 2.45 .
3 Cu 2q 10 Ni 4v 4.32 .
3 Cu 2q 11 Ni 4v 2.45 .
3 Cu 2q 12 Ni 4v 4.32 .
4 Cu 2q 5 Cu 2r 2.89 .
4 Cu 2q 6 Cu 2r 2.87 .
4 Cu 2q 7 Cu 1d 4.29 .
4 Cu 2q 8 Ni 1f 2.46 .
4 Cu 2q 9 Ni 4v 4.29 .
4 Cu 2q 10 Ni 4v 2.44 .
4 Cu 2q 11 Ni 4v 4.29 .
4 Cu 2q 12 Ni 4v 2.44 .
5 Cu 2r 6 Cu 2r 4.97 .
5 Cu 2r 7 Cu 1d 4.29 .
5 Cu 2r 8 Ni 1f 2.46 .
5 Cu 2r 9 Ni 4v 2.44 .
5 Cu 2r 10 Ni 4v 4.29 .
5 Cu 2r 11 Ni 4v 2.44 .
5 Cu 2r 12 Ni 4v 4.29 .
6 Cu 2r 7 Cu 1d 2.46 .
6 Cu 2r 8 Ni 1f 4.28 .
6 Cu 2r 9 Ni 4v 4.32 .
6 Cu 2r 10 Ni 4v 2.45 .
6 Cu 2r 11 Ni 4v 4.32 .
6 Cu 2r 12 Ni 4v 2.45 .
7 Cu 1d 8 Ni 1f 4.98 .
7 Cu 1d 9 Ni 4v 2.51 .
7 Cu 1d 10 Ni 4v 2.51 .
7 Cu 1d 11 Ni 4v 2.51 .
7 Cu 1d 12 Ni 4v 2.51 .
8 Ni 1f 9 Ni 4v 2.48 .
8 Ni 1f 10 Ni 4v 2.48 .
8 Ni 1f 11 Ni 4v 2.48 .
8 Ni 1f 12 Ni 4v 2.48 .
9 Ni 4v 10 Ni 4v 4.96 .
9 Ni 4v 11 Ni 4v 2.48 .
9 Ni 4v 12 Ni 4v 4.29 .
10 Ni 4v 11 Ni 4v 4.29 .
10 Ni 4v 12 Ni 4v 2.48 .
11 Ni 4v 12 Ni 4v 4.96 .
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-1216156


You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: