Material:

CuNi3

ID:

MMD-1531

Explore database:

Compounds with the same formula: CuNi3 (2 entries found)
Compounds with the same elements: Cu-Ni (6 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

CuNi3

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.7904

b (Å)

3.9743

c (Å)

7.9349

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

87.998

Density (g/cm3)

9.044

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

96.4 meV/atom

Formation energy above hull

96.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CuNi3

2 entries found

Compounds with the same elements: Cu-Ni

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.85 μB/cell

Averaged magnetic moment

0.36 μB/atom

Magnetic polarization, Js = μ0Ms

0.38 T (= 302.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.16 MJ/m3 (= -0.09 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.03 MJ/m3 (= -0.57 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.87 MJ/m3 (= -0.48 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

1.20

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Cu 2a 0.000000 0.000000 0.000000 0.02 . .
2 Cu 2a 0.500000 0.500000 0.000000 0.02 . .
3 Ni 4l 0.500000 0.000000 0.745314 0.46 . .
4 Ni 4l 0.000000 0.000000 0.500000 0.57 . .
5 Ni 4l 0.500000 0.000000 0.254686 0.46 . .
6 Ni 4l 0.000000 0.500000 0.745314 0.46 . .
7 Ni 2d 0.500000 0.500000 0.500000 0.57 . .
8 Ni 2d 0.000000 0.500000 0.254686 0.46 . .
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 Cu 2a 2 Cu 2a 2.43 .
1 Cu 2a 3 Ni 4l 2.46 .
1 Cu 2a 4 Ni 4l 3.97 .
1 Cu 2a 5 Ni 4l 2.46 .
1 Cu 2a 6 Ni 4l 2.83 .
1 Cu 2a 7 Ni 2d 4.65 .
1 Cu 2a 8 Ni 2d 2.83 .
2 Cu 2a 3 Ni 4l 2.83 .
2 Cu 2a 4 Ni 4l 4.65 .
2 Cu 2a 5 Ni 4l 2.83 .
2 Cu 2a 6 Ni 4l 2.46 .
2 Cu 2a 7 Ni 2d 3.97 .
2 Cu 2a 8 Ni 2d 2.46 .
3 Ni 4l 4 Ni 4l 2.39 .
3 Ni 4l 5 Ni 4l 3.89 .
3 Ni 4l 6 Ni 4l 2.43 .
3 Ni 4l 7 Ni 2d 2.78 .
3 Ni 4l 8 Ni 2d 4.59 .
4 Ni 4l 5 Ni 4l 2.39 .
4 Ni 4l 6 Ni 4l 2.78 .
4 Ni 4l 7 Ni 2d 2.43 .
4 Ni 4l 8 Ni 2d 2.78 .
5 Ni 4l 6 Ni 4l 4.59 .
5 Ni 4l 7 Ni 2d 2.78 .
5 Ni 4l 8 Ni 2d 2.43 .
6 Ni 4l 7 Ni 2d 2.39 .
6 Ni 4l 8 Ni 2d 3.89 .
7 Ni 2d 8 Ni 2d 2.39 .
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) = (22, 16, 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-1225694
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