Material:

YCoNi

ID:

MMD-2533

Explore database:

Compounds with the same formula: YCoNi (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

74

Hermann-Mauguin

Imma

Hall

-I 2b 2

Point group

mmm

Structure data:

Normalized formula

YCoNi

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.0284

b (Å)

5.0583

c (Å)

7.1877

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

182.820

Density (g/cm3)

7.504

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-284.5 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: YCoNi

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

3.54 μB/cell

Averaged magnetic moment

0.29 μB/atom

Magnetic polarization, Js = μ0Ms

0.23 T (= 183.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.06 MJ/m3 (= 0.07 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.08 MJ/m3 (= -0.09 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.14 MJ/m3 (= -0.15 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

1.22

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 4e 0.500000 0.750000 0.623994 -0.10 . .
2 Y 4e 0.500000 0.250000 0.376006 -0.10 . .
3 Y 4e 0.000000 0.250000 0.123994 -0.10 . .
4 Y 4e 0.000000 0.750000 0.876006 -0.10 . .
5 Co 4d 0.250000 0.250000 0.750000 0.95 . .
6 Co 4d 0.750000 0.250000 0.750000 0.95 . .
7 Co 4d 0.750000 0.750000 0.250000 0.95 . .
8 Co 4d 0.250000 0.750000 0.250000 0.95 . .
9 Ni 4b 0.000000 0.500000 0.500000 0.18 . .
10 Ni 4b 0.000000 0.000000 0.500000 0.18 . .
11 Ni 4b 0.500000 0.000000 0.000000 0.18 . .
12 Ni 4b 0.500000 0.500000 0.000000 0.18 . .
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 4e 2 Y 4e 3.09 .
1 Y 4e 3 Y 4e 5.06 .
1 Y 4e 4 Y 4e 3.10 .
1 Y 4e 5 Co 4d 2.97 .
1 Y 4e 6 Co 4d 2.97 .
1 Y 4e 7 Co 4d 2.97 .
1 Y 4e 8 Co 4d 2.97 .
1 Y 4e 9 Ni 4b 2.95 .
1 Y 4e 10 Ni 4b 2.95 .
1 Y 4e 11 Ni 4b 2.98 .
1 Y 4e 12 Ni 4b 2.98 .
2 Y 4e 3 Y 4e 3.10 .
2 Y 4e 4 Y 4e 5.06 .
2 Y 4e 5 Co 4d 2.97 .
2 Y 4e 6 Co 4d 2.97 .
2 Y 4e 7 Co 4d 2.97 .
2 Y 4e 8 Co 4d 2.97 .
2 Y 4e 9 Ni 4b 2.95 .
2 Y 4e 10 Ni 4b 2.95 .
2 Y 4e 11 Ni 4b 2.98 .
2 Y 4e 12 Ni 4b 2.98 .
3 Y 4e 4 Y 4e 3.09 .
3 Y 4e 5 Co 4d 2.97 .
3 Y 4e 6 Co 4d 2.97 .
3 Y 4e 7 Co 4d 2.97 .
3 Y 4e 8 Co 4d 2.97 .
3 Y 4e 9 Ni 4b 2.98 .
3 Y 4e 10 Ni 4b 2.98 .
3 Y 4e 11 Ni 4b 2.95 .
3 Y 4e 12 Ni 4b 2.95 .
4 Y 4e 5 Co 4d 2.97 .
4 Y 4e 6 Co 4d 2.97 .
4 Y 4e 7 Co 4d 2.97 .
4 Y 4e 8 Co 4d 2.97 .
4 Y 4e 9 Ni 4b 2.98 .
4 Y 4e 10 Ni 4b 2.98 .
4 Y 4e 11 Ni 4b 2.95 .
4 Y 4e 12 Ni 4b 2.95 .
5 Co 4d 6 Co 4d 2.51 .
5 Co 4d 7 Co 4d 5.06 .
5 Co 4d 8 Co 4d 4.39 .
5 Co 4d 9 Ni 4b 2.53 .
5 Co 4d 10 Ni 4b 2.53 .
5 Co 4d 11 Ni 4b 2.53 .
5 Co 4d 12 Ni 4b 2.53 .
6 Co 4d 7 Co 4d 4.39 .
6 Co 4d 8 Co 4d 5.06 .
6 Co 4d 9 Ni 4b 2.53 .
6 Co 4d 10 Ni 4b 2.53 .
6 Co 4d 11 Ni 4b 2.53 .
6 Co 4d 12 Ni 4b 2.53 .
7 Co 4d 8 Co 4d 2.51 .
7 Co 4d 9 Ni 4b 2.53 .
7 Co 4d 10 Ni 4b 2.53 .
7 Co 4d 11 Ni 4b 2.53 .
7 Co 4d 12 Ni 4b 2.53 .
8 Co 4d 9 Ni 4b 2.53 .
8 Co 4d 10 Ni 4b 2.53 .
8 Co 4d 11 Ni 4b 2.53 .
8 Co 4d 12 Ni 4b 2.53 .
9 Ni 4b 10 Ni 4b 2.53 .
9 Ni 4b 11 Ni 4b 5.06 .
9 Ni 4b 12 Ni 4b 4.39 .
10 Ni 4b 11 Ni 4b 4.39 .
10 Ni 4b 12 Ni 4b 5.06 .
11 Ni 4b 12 Ni 4b 2.53 .
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) = (12, 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-1215957
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