Material:

Y2(CoNi)5

ID:

MMD-2539

Explore database:

Compounds with the same formula: Y2(CoNi)5 (1 entry found)
Compounds with the same elements: Y-Co-Ni (3 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

47

Hermann-Mauguin

Pmmm

Hall

-P 2 2

Point group

mmm

Structure data:

Normalized formula

Y2(CoNi)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)

3.9731

b (Å)

4.9211

c (Å)

8.4449

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

165.113

Density (g/cm3)

7.703

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-172.4 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: Y2(CoNi)5

1 entry found

Compounds with the same elements: Y-Co-Ni

3 entries found

Binary compounds in Y-Co system

18 entries found

Binary compounds in Y-Ni system

11 entries found

Binary compounds in Co-Ni system

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

9.05 μB/cell

Averaged magnetic moment

0.75 μB/atom

Magnetic polarization, Js = μ0Ms

0.64 T (= 509.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-3.49 MJ/m3 (= -3.60 meV/cell)

Magnetic anisotropy constant, Kb-c

0.18 MJ/m3 (= 0.19 meV/cell)

Magnetic anisotropy constant, Kb-a

3.67 MJ/m3 (= 3.79 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

3.31

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 1e 0.000000 0.500000 0.000000 -0.10 . .
2 Y 1c 0.000000 0.000000 0.500000 -0.11 . .
3 Co 2r 0.000000 0.500000 0.339660 1.49 . .
4 Co 2r 0.000000 0.000000 0.833410 1.46 . .
5 Co 2q 0.000000 0.000000 0.166590 1.46 . .
6 Co 2q 0.000000 0.500000 0.660340 1.49 . .
7 Co 1h 0.500000 0.500000 0.500000 1.57 . .
8 Ni 1b 0.500000 0.000000 0.000000 0.48 . .
9 Ni 4v 0.500000 0.749657 0.250235 0.50 . .
10 Ni 4v 0.500000 0.250343 0.749765 0.50 . .
11 Ni 4v 0.500000 0.250343 0.250235 0.50 . .
12 Ni 4v 0.500000 0.749657 0.749765 0.50 . .
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 1e 2 Y 1c 4.89 .
1 Y 1e 3 Co 2r 2.87 .
1 Y 1e 4 Co 2r 2.83 .
1 Y 1e 5 Co 2q 2.83 .
1 Y 1e 6 Co 2q 2.87 .
1 Y 1e 7 Co 1h 4.67 .
1 Y 1e 8 Ni 1b 3.16 .
1 Y 1e 9 Ni 4v 3.15 .
1 Y 1e 10 Ni 4v 3.15 .
1 Y 1e 11 Ni 4v 3.15 .
1 Y 1e 12 Ni 4v 3.15 .
2 Y 1c 3 Co 2r 2.81 .
2 Y 1c 4 Co 2r 2.82 .
2 Y 1c 5 Co 2q 2.82 .
2 Y 1c 6 Co 2q 2.81 .
2 Y 1c 7 Co 1h 3.16 .
2 Y 1c 8 Ni 1b 4.67 .
2 Y 1c 9 Ni 4v 3.15 .
2 Y 1c 10 Ni 4v 3.15 .
2 Y 1c 11 Ni 4v 3.15 .
2 Y 1c 12 Ni 4v 3.15 .
3 Co 2r 4 Co 2r 4.84 .
3 Co 2r 5 Co 2q 2.86 .
3 Co 2r 6 Co 2q 2.71 .
3 Co 2r 7 Co 1h 2.40 .
3 Co 2r 8 Ni 1b 4.27 .
3 Co 2r 9 Ni 4v 2.45 .
3 Co 2r 10 Ni 4v 4.18 .
3 Co 2r 11 Ni 4v 2.45 .
3 Co 2r 12 Ni 4v 4.18 .
4 Co 2r 5 Co 2q 2.81 .
4 Co 2r 6 Co 2q 2.86 .
4 Co 2r 7 Co 1h 4.23 .
4 Co 2r 8 Ni 1b 2.43 .
4 Co 2r 9 Ni 4v 4.23 .
4 Co 2r 10 Ni 4v 2.44 .
4 Co 2r 11 Ni 4v 4.23 .
4 Co 2r 12 Ni 4v 2.44 .
5 Co 2q 6 Co 2q 4.84 .
5 Co 2q 7 Co 1h 4.23 .
5 Co 2q 8 Ni 1b 2.43 .
5 Co 2q 9 Ni 4v 2.44 .
5 Co 2q 10 Ni 4v 4.23 .
5 Co 2q 11 Ni 4v 2.44 .
5 Co 2q 12 Ni 4v 4.23 .
6 Co 2q 7 Co 1h 2.40 .
6 Co 2q 8 Ni 1b 4.27 .
6 Co 2q 9 Ni 4v 4.18 .
6 Co 2q 10 Ni 4v 2.45 .
6 Co 2q 11 Ni 4v 4.18 .
6 Co 2q 12 Ni 4v 2.45 .
7 Co 1h 8 Ni 1b 4.89 .
7 Co 1h 9 Ni 4v 2.44 .
7 Co 1h 10 Ni 4v 2.44 .
7 Co 1h 11 Ni 4v 2.44 .
7 Co 1h 12 Ni 4v 2.44 .
8 Ni 1b 9 Ni 4v 2.45 .
8 Ni 1b 10 Ni 4v 2.45 .
8 Ni 1b 11 Ni 4v 2.45 .
8 Ni 1b 12 Ni 4v 2.45 .
9 Ni 4v 10 Ni 4v 4.88 .
9 Ni 4v 11 Ni 4v 2.46 .
9 Ni 4v 12 Ni 4v 4.22 .
10 Ni 4v 11 Ni 4v 4.22 .
10 Ni 4v 12 Ni 4v 2.46 .
11 Ni 4v 12 Ni 4v 4.88 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (16, 12, 8) 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-1216167
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