Material:

FeCo9

ID:

MMD-1073

Explore database:

Compounds with the same formula: FeCo9 (1 entry found)
Compounds with the same elements: Fe-Co (11 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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

FeCo9

The number of formula units per unit cell

1

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.1792

b (Å)

5.1792

c (Å)

4.8590

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

130.341

Density (g/cm3)

7.469

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

619.1 meV/atom

Formation energy above hull

632.8 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeCo9

1 entry found

Compounds with the same elements: Fe-Co

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

17.93 μB/cell

Averaged magnetic moment

1.79 μB/atom

Magnetic polarization, Js = μ0Ms

1.60 T (= 1273.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.04 MJ/m3 (= -0.03 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.13

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 0.000000 2.17 . .
2 Co 8r 0.280940 0.280940 0.250155 1.83 . .
3 Co 8r 0.719060 0.719060 0.749845 1.83 . .
4 Co 8r 0.719060 0.280940 0.250155 1.83 . .
5 Co 8r 0.280940 0.719060 0.749845 1.83 . .
6 Co 8r 0.719060 0.719060 0.250155 1.83 . .
7 Co 8r 0.280940 0.280940 0.749845 1.83 . .
8 Co 8r 0.280940 0.719060 0.250155 1.83 . .
9 Co 8r 0.719060 0.280940 0.749845 1.83 . .
10 Co 1b 0.000000 0.000000 0.500000 1.51 . .
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 Co 8r 2.39 .
1 Fe 1a 3 Co 8r 2.39 .
1 Fe 1a 4 Co 8r 2.39 .
1 Fe 1a 5 Co 8r 2.39 .
1 Fe 1a 6 Co 8r 2.39 .
1 Fe 1a 7 Co 8r 2.39 .
1 Fe 1a 8 Co 8r 2.39 .
1 Fe 1a 9 Co 8r 2.39 .
1 Fe 1a 10 Co 1b 2.43 .
2 Co 8r 3 Co 8r 4.02 .
2 Co 8r 4 Co 8r 2.27 .
2 Co 8r 5 Co 8r 3.32 .
2 Co 8r 6 Co 8r 3.21 .
2 Co 8r 7 Co 8r 2.43 .
2 Co 8r 8 Co 8r 2.27 .
2 Co 8r 9 Co 8r 3.32 .
2 Co 8r 10 Co 1b 2.39 .
3 Co 8r 4 Co 8r 3.32 .
3 Co 8r 5 Co 8r 2.27 .
3 Co 8r 6 Co 8r 2.43 .
3 Co 8r 7 Co 8r 3.21 .
3 Co 8r 8 Co 8r 3.32 .
3 Co 8r 9 Co 8r 2.27 .
3 Co 8r 10 Co 1b 2.39 .
4 Co 8r 5 Co 8r 4.02 .
4 Co 8r 6 Co 8r 2.27 .
4 Co 8r 7 Co 8r 3.32 .
4 Co 8r 8 Co 8r 3.21 .
4 Co 8r 9 Co 8r 2.43 .
4 Co 8r 10 Co 1b 2.39 .
5 Co 8r 6 Co 8r 3.32 .
5 Co 8r 7 Co 8r 2.27 .
5 Co 8r 8 Co 8r 2.43 .
5 Co 8r 9 Co 8r 3.21 .
5 Co 8r 10 Co 1b 2.39 .
6 Co 8r 7 Co 8r 4.02 .
6 Co 8r 8 Co 8r 2.27 .
6 Co 8r 9 Co 8r 3.32 .
6 Co 8r 10 Co 1b 2.39 .
7 Co 8r 8 Co 8r 3.32 .
7 Co 8r 9 Co 8r 2.27 .
7 Co 8r 10 Co 1b 2.39 .
8 Co 8r 9 Co 8r 4.02 .
8 Co 8r 10 Co 1b 2.39 .
9 Co 8r 10 Co 1b 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:

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) = (12, 12, 12) 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-1096987
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