Material:

FeCu4

ID:

MMD-1138

Explore database:

Compounds with the same formula: FeCu4 (1 entry 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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

FeCu4

The number of formula units per unit cell

3

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.5505

b (Å)

2.5505

c (Å)

31.4705

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

177.285

Density (g/cm3)

8.712

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

65.3 meV/atom

Formation energy above hull

65.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeCu4

1 entry found

Compounds with the same elements: Fe-Cu

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.57 μB/cell

Averaged magnetic moment

0.50 μB/atom

Magnetic polarization, Js = μ0Ms

0.50 T (= 397.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.95 MJ/m3 (= 2.16 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

3.16

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 3a 0.000000 0.000000 0.000000 2.51 . .
2 Fe 3a 0.666667 0.333333 0.333333 2.51 . .
3 Fe 3a 0.333333 0.666667 0.666667 2.51 . .
4 Cu 6c 0.333333 0.666667 0.266482 0.03 . .
5 Cu 6c 0.000000 0.000000 0.199954 -0.00 . .
6 Cu 6c 0.666667 0.333333 0.133379 -0.00 . .
7 Cu 6c 0.333333 0.666667 0.066852 0.03 . .
8 Cu 6c 0.000000 0.000000 0.599815 0.03 . .
9 Cu 6c 0.666667 0.333333 0.533287 -0.00 . .
10 Cu 6c 0.333333 0.666667 0.466713 -0.00 . .
11 Cu 6c 0.000000 0.000000 0.400185 0.03 . .
12 Cu 6c 0.666667 0.333333 0.933148 0.03 . .
13 Cu 6c 0.333333 0.666667 0.866621 -0.00 . .
14 Cu 6c 0.000000 0.000000 0.800046 -0.00 . .
15 Cu 6c 0.666667 0.333333 0.733518 0.03 . .
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 3a 2 Fe 3a 10.59 .
1 Fe 3a 3 Fe 3a 10.59 .
1 Fe 3a 4 Cu 6c 8.51 .
1 Fe 3a 5 Cu 6c 6.29 .
1 Fe 3a 6 Cu 6c 4.45 .
1 Fe 3a 7 Cu 6c 2.57 .
1 Fe 3a 8 Cu 6c 12.59 .
1 Fe 3a 9 Cu 6c 14.76 .
1 Fe 3a 10 Cu 6c 14.76 .
1 Fe 3a 11 Cu 6c 12.59 .
1 Fe 3a 12 Cu 6c 2.57 .
1 Fe 3a 13 Cu 6c 4.45 .
1 Fe 3a 14 Cu 6c 6.29 .
1 Fe 3a 15 Cu 6c 8.51 .
2 Fe 3a 3 Fe 3a 10.59 .
2 Fe 3a 4 Cu 6c 2.57 .
2 Fe 3a 5 Cu 6c 4.45 .
2 Fe 3a 6 Cu 6c 6.29 .
2 Fe 3a 7 Cu 6c 8.51 .
2 Fe 3a 8 Cu 6c 8.51 .
2 Fe 3a 9 Cu 6c 6.29 .
2 Fe 3a 10 Cu 6c 4.45 .
2 Fe 3a 11 Cu 6c 2.57 .
2 Fe 3a 12 Cu 6c 12.59 .
2 Fe 3a 13 Cu 6c 14.76 .
2 Fe 3a 14 Cu 6c 14.76 .
2 Fe 3a 15 Cu 6c 12.59 .
3 Fe 3a 4 Cu 6c 12.59 .
3 Fe 3a 5 Cu 6c 14.76 .
3 Fe 3a 6 Cu 6c 14.76 .
3 Fe 3a 7 Cu 6c 12.59 .
3 Fe 3a 8 Cu 6c 2.57 .
3 Fe 3a 9 Cu 6c 4.45 .
3 Fe 3a 10 Cu 6c 6.29 .
3 Fe 3a 11 Cu 6c 8.51 .
3 Fe 3a 12 Cu 6c 8.51 .
3 Fe 3a 13 Cu 6c 6.29 .
3 Fe 3a 14 Cu 6c 4.45 .
3 Fe 3a 15 Cu 6c 2.57 .
4 Cu 6c 5 Cu 6c 2.56 .
4 Cu 6c 6 Cu 6c 4.44 .
4 Cu 6c 7 Cu 6c 6.28 .
4 Cu 6c 8 Cu 6c 10.59 .
4 Cu 6c 9 Cu 6c 8.52 .
4 Cu 6c 10 Cu 6c 6.30 .
4 Cu 6c 11 Cu 6c 4.46 .
4 Cu 6c 12 Cu 6c 10.59 .
4 Cu 6c 13 Cu 6c 12.58 .
4 Cu 6c 14 Cu 6c 14.75 .
4 Cu 6c 15 Cu 6c 14.77 .
5 Cu 6c 6 Cu 6c 2.56 .
5 Cu 6c 7 Cu 6c 4.44 .
5 Cu 6c 8 Cu 6c 12.58 .
5 Cu 6c 9 Cu 6c 10.59 .
5 Cu 6c 10 Cu 6c 8.52 .
5 Cu 6c 11 Cu 6c 6.30 .
5 Cu 6c 12 Cu 6c 8.52 .
5 Cu 6c 13 Cu 6c 10.59 .
5 Cu 6c 14 Cu 6c 12.59 .
5 Cu 6c 15 Cu 6c 14.75 .
6 Cu 6c 7 Cu 6c 2.56 .
6 Cu 6c 8 Cu 6c 14.75 .
6 Cu 6c 9 Cu 6c 12.59 .
6 Cu 6c 10 Cu 6c 10.59 .
6 Cu 6c 11 Cu 6c 8.52 .
6 Cu 6c 12 Cu 6c 6.30 .
6 Cu 6c 13 Cu 6c 8.52 .
6 Cu 6c 14 Cu 6c 10.59 .
6 Cu 6c 15 Cu 6c 12.58 .
7 Cu 6c 8 Cu 6c 14.77 .
7 Cu 6c 9 Cu 6c 14.75 .
7 Cu 6c 10 Cu 6c 12.58 .
7 Cu 6c 11 Cu 6c 10.59 .
7 Cu 6c 12 Cu 6c 4.46 .
7 Cu 6c 13 Cu 6c 6.30 .
7 Cu 6c 14 Cu 6c 8.52 .
7 Cu 6c 15 Cu 6c 10.59 .
8 Cu 6c 9 Cu 6c 2.56 .
8 Cu 6c 10 Cu 6c 4.44 .
8 Cu 6c 11 Cu 6c 6.28 .
8 Cu 6c 12 Cu 6c 10.59 .
8 Cu 6c 13 Cu 6c 8.52 .
8 Cu 6c 14 Cu 6c 6.30 .
8 Cu 6c 15 Cu 6c 4.46 .
9 Cu 6c 10 Cu 6c 2.56 .
9 Cu 6c 11 Cu 6c 4.44 .
9 Cu 6c 12 Cu 6c 12.58 .
9 Cu 6c 13 Cu 6c 10.59 .
9 Cu 6c 14 Cu 6c 8.52 .
9 Cu 6c 15 Cu 6c 6.30 .
10 Cu 6c 11 Cu 6c 2.56 .
10 Cu 6c 12 Cu 6c 14.75 .
10 Cu 6c 13 Cu 6c 12.59 .
10 Cu 6c 14 Cu 6c 10.59 .
10 Cu 6c 15 Cu 6c 8.52 .
11 Cu 6c 12 Cu 6c 14.77 .
11 Cu 6c 13 Cu 6c 14.75 .
11 Cu 6c 14 Cu 6c 12.58 .
11 Cu 6c 15 Cu 6c 10.59 .
12 Cu 6c 13 Cu 6c 2.56 .
12 Cu 6c 14 Cu 6c 4.44 .
12 Cu 6c 15 Cu 6c 6.28 .
13 Cu 6c 14 Cu 6c 2.56 .
13 Cu 6c 15 Cu 6c 4.44 .
14 Cu 6c 15 Cu 6c 2.56 .
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) = (28, 28, 2) 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-1224977
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