Material:

FeCuNi

ID:

MMD-2618

Explore database:

Compounds with the same formula: FeCuNi (1 entry found)
Compounds with the same elements: Fe-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

trigonal

Space group number

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

FeCuNi

The number of formula units per unit cell

1

The total number of atoms per unit cell

3

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.4729

b (Å)

2.4729

c (Å)

6.1756

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

32.706

Density (g/cm3)

9.042

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

70.9 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: FeCuNi

1 entry found

Compounds with the same elements: Fe-Cu-Ni

1 entry found

Binary compounds in Fe-Cu system

7 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Cu-Ni system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.02 μB/cell

Averaged magnetic moment

1.01 μB/atom

Magnetic polarization, Js = μ0Ms

1.08 T (= 859.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

2.51 MJ/m3 (= 0.51 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.66

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 1a 0.000000 0.000000 0.342376 2.38 . .
2 Cu 1b 0.333333 0.666667 0.999859 0.05 . .
3 Ni 1c 0.666667 0.333333 0.657765 0.63 . .
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 Fe 1a 2 Cu 1b 2.55 .
1 Fe 1a 3 Ni 1c 2.41 .
2 Cu 1b 3 Ni 1c 2.55 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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) = (30, 30, 10) 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-1224973
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: