Material:

FeCoPt2

ID:

MMD-2626

Explore database:

Compounds with the same formula: FeCoPt2 (2 entries found)
Compounds with the same elements: Fe-Co-Pt (2 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

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

FeCoPt2

The number of formula units per unit cell

3

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

2.6787

b (Å)

2.6787

c (Å)

25.8284

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

160.498

Density (g/cm3)

15.673

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-7.8 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: FeCoPt2

2 entries found

Compounds with the same elements: Fe-Co-Pt

2 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-Pt system

6 entries found

Binary compounds in Co-Pt system

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

15.07 μB/cell

Averaged magnetic moment

1.26 μB/atom

Magnetic polarization, Js = μ0Ms

1.09 T (= 867.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.97 MJ/m3 (= -0.97 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.02

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 3a 0.666667 0.333333 0.076786 2.78 . .
2 Fe 3a 0.333333 0.666667 0.410120 2.78 . .
3 Fe 3a 0.000000 0.000000 0.743453 2.78 . .
4 Co 3a 0.000000 0.000000 0.007148 1.81 . .
5 Co 3a 0.666667 0.333333 0.340482 1.81 . .
6 Co 3a 0.333333 0.666667 0.673815 1.81 . .
7 Pt 3a 0.333333 0.666667 0.159612 0.27 . .
8 Pt 3a 0.000000 0.000000 0.256453 0.19 . .
9 Pt 3a 0.000000 0.000000 0.492945 0.27 . .
10 Pt 3a 0.666667 0.333333 0.589786 0.19 . .
11 Pt 3a 0.666667 0.333333 0.826279 0.27 . .
12 Pt 3a 0.333333 0.666667 0.923120 0.19 . .
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 8.75 .
1 Fe 3a 3 Fe 3a 8.75 .
1 Fe 3a 4 Co 3a 2.37 .
1 Fe 3a 5 Co 3a 6.81 .
1 Fe 3a 6 Co 3a 10.52 .
1 Fe 3a 7 Pt 3a 2.64 .
1 Fe 3a 8 Pt 3a 4.89 .
1 Fe 3a 9 Pt 3a 10.86 .
1 Fe 3a 10 Pt 3a 12.58 .
1 Fe 3a 11 Pt 3a 6.47 .
1 Fe 3a 12 Pt 3a 4.26 .
2 Fe 3a 3 Fe 3a 8.75 .
2 Fe 3a 4 Co 3a 10.52 .
2 Fe 3a 5 Co 3a 2.37 .
2 Fe 3a 6 Co 3a 6.81 .
2 Fe 3a 7 Pt 3a 6.47 .
2 Fe 3a 8 Pt 3a 4.26 .
2 Fe 3a 9 Pt 3a 2.64 .
2 Fe 3a 10 Pt 3a 4.89 .
2 Fe 3a 11 Pt 3a 10.86 .
2 Fe 3a 12 Pt 3a 12.58 .
3 Fe 3a 4 Co 3a 6.81 .
3 Fe 3a 5 Co 3a 10.52 .
3 Fe 3a 6 Co 3a 2.37 .
3 Fe 3a 7 Pt 3a 10.86 .
3 Fe 3a 8 Pt 3a 12.58 .
3 Fe 3a 9 Pt 3a 6.47 .
3 Fe 3a 10 Pt 3a 4.26 .
3 Fe 3a 11 Pt 3a 2.64 .
3 Fe 3a 12 Pt 3a 4.89 .
4 Co 3a 5 Co 3a 8.75 .
4 Co 3a 6 Co 3a 8.75 .
4 Co 3a 7 Pt 3a 4.23 .
4 Co 3a 8 Pt 3a 6.44 .
4 Co 3a 9 Pt 3a 12.55 .
4 Co 3a 10 Pt 3a 10.89 .
4 Co 3a 11 Pt 3a 4.92 .
4 Co 3a 12 Pt 3a 2.66 .
5 Co 3a 6 Co 3a 8.75 .
5 Co 3a 7 Pt 3a 4.92 .
5 Co 3a 8 Pt 3a 2.66 .
5 Co 3a 9 Pt 3a 4.23 .
5 Co 3a 10 Pt 3a 6.44 .
5 Co 3a 11 Pt 3a 12.55 .
5 Co 3a 12 Pt 3a 10.89 .
6 Co 3a 7 Pt 3a 12.55 .
6 Co 3a 8 Pt 3a 10.89 .
6 Co 3a 9 Pt 3a 4.92 .
6 Co 3a 10 Pt 3a 2.66 .
6 Co 3a 11 Pt 3a 4.23 .
6 Co 3a 12 Pt 3a 6.44 .
7 Pt 3a 8 Pt 3a 2.94 .
7 Pt 3a 9 Pt 3a 8.75 .
7 Pt 3a 10 Pt 3a 11.22 .
7 Pt 3a 11 Pt 3a 8.75 .
7 Pt 3a 12 Pt 3a 6.11 .
8 Pt 3a 9 Pt 3a 6.11 .
8 Pt 3a 10 Pt 3a 8.75 .
8 Pt 3a 11 Pt 3a 11.22 .
8 Pt 3a 12 Pt 3a 8.75 .
9 Pt 3a 10 Pt 3a 2.94 .
9 Pt 3a 11 Pt 3a 8.75 .
9 Pt 3a 12 Pt 3a 11.22 .
10 Pt 3a 11 Pt 3a 6.11 .
10 Pt 3a 12 Pt 3a 8.75 .
11 Pt 3a 12 Pt 3a 2.94 .
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-1225018
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