Material:

FeCu3

ID:

MMD-1135

Explore database:

Compounds with the same formula: FeCu3 (2 entries found)
Compounds with the same elements: Fe-Cu (7 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

FeCu3

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)

2.8922

b (Å)

4.0190

c (Å)

8.2314

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

95.680

Density (g/cm3)

8.555

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

105.5 meV/atom

Formation energy above hull

105.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeCu3

2 entries found

Compounds with the same elements: Fe-Cu

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.26 μB/cell

Averaged magnetic moment

0.66 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

1.13 MJ/m3 (= 0.68 meV/cell)

Magnetic anisotropy constant, Kb-c

1.45 MJ/m3 (= 0.86 meV/cell)

Magnetic anisotropy constant, Kb-a

0.31 MJ/m3 (= 0.19 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.88

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.000000 0.000000 0.000000 2.57 . .
2 Fe 2a 0.500000 0.500000 0.000000 2.57 . .
3 Cu 4l 0.500000 0.000000 0.749226 0.05 . .
4 Cu 4l 0.000000 0.000000 0.500000 -0.00 . .
5 Cu 4l 0.500000 0.000000 0.250774 0.05 . .
6 Cu 4l 0.000000 0.500000 0.749226 0.05 . .
7 Cu 2d 0.500000 0.500000 0.500000 -0.00 . .
8 Cu 2d 0.000000 0.500000 0.250774 0.05 . .
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 2a 2 Fe 2a 2.48 .
1 Fe 2a 3 Cu 4l 2.52 .
1 Fe 2a 4 Cu 4l 4.12 .
1 Fe 2a 5 Cu 4l 2.52 .
1 Fe 2a 6 Cu 4l 2.88 .
1 Fe 2a 7 Cu 2d 4.80 .
1 Fe 2a 8 Cu 2d 2.88 .
2 Fe 2a 3 Cu 4l 2.88 .
2 Fe 2a 4 Cu 4l 4.80 .
2 Fe 2a 5 Cu 4l 2.88 .
2 Fe 2a 6 Cu 4l 2.52 .
2 Fe 2a 7 Cu 2d 4.12 .
2 Fe 2a 8 Cu 2d 2.52 .
3 Cu 4l 4 Cu 4l 2.51 .
3 Cu 4l 5 Cu 4l 4.10 .
3 Cu 4l 6 Cu 4l 2.48 .
3 Cu 4l 7 Cu 2d 2.87 .
3 Cu 4l 8 Cu 2d 4.79 .
4 Cu 4l 5 Cu 4l 2.51 .
4 Cu 4l 6 Cu 4l 2.87 .
4 Cu 4l 7 Cu 2d 2.48 .
4 Cu 4l 8 Cu 2d 2.87 .
5 Cu 4l 6 Cu 4l 4.79 .
5 Cu 4l 7 Cu 2d 2.87 .
5 Cu 4l 8 Cu 2d 2.48 .
6 Cu 4l 7 Cu 2d 2.51 .
6 Cu 4l 8 Cu 2d 4.10 .
7 Cu 2d 8 Cu 2d 2.51 .
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) = (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-1224953
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