Material:

Co3Pt

ID:

MMD-1366

Explore database:

Compounds with the same formula: Co3Pt (3 entries found)
Compounds with the same elements: Co-Pt (8 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

Co3Pt

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

3

Structure search

MP

Lattice parameters:

a (Å)

2.6286

b (Å)

2.6286

c (Å)

24.9548

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

149.321

Density (g/cm3)

12.407

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

50.0 meV/atom

Formation energy above hull

141.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co3Pt

3 entries found

Compounds with the same elements: Co-Pt

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.43 μB/cell

Averaged magnetic moment

1.37 μB/atom

Magnetic polarization, Js = μ0Ms

1.28 T (= 1018.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.89 MJ/m3 (= 1.76 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.21

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 6c 0.333333 0.666667 0.911287 1.84 . .
2 Co 6c 0.666667 0.333333 0.833333 1.80 . .
3 Co 6c 0.000000 0.000000 0.755380 1.84 . .
4 Co 6c 0.000000 0.000000 0.244620 1.84 . .
5 Co 6c 0.333333 0.666667 0.166667 1.80 . .
6 Co 6c 0.666667 0.333333 0.088713 1.84 . .
7 Co 3b 0.666667 0.333333 0.577954 1.84 . .
8 Co 3b 0.000000 0.000000 0.500000 1.80 . .
9 Co 3b 0.333333 0.666667 0.422046 1.84 . .
10 Pt 3a 0.000000 0.000000 0.000000 0.22 . .
11 Pt 3a 0.666667 0.333333 0.333333 0.22 . .
12 Pt 3a 0.333333 0.666667 0.666667 0.22 . .
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 Co 6c 2 Co 6c 2.47 .
1 Co 6c 3 Co 6c 4.18 .
1 Co 6c 4 Co 6c 8.46 .
1 Co 6c 5 Co 6c 6.37 .
1 Co 6c 6 Co 6c 4.68 .
1 Co 6c 7 Co 3b 8.46 .
1 Co 6c 8 Co 3b 10.38 .
1 Co 6c 9 Co 3b 12.21 .
1 Co 6c 10 Pt 3a 2.68 .
1 Co 6c 11 Pt 3a 10.64 .
1 Co 6c 12 Pt 3a 6.10 .
2 Co 6c 3 Co 6c 2.47 .
2 Co 6c 4 Co 6c 10.38 .
2 Co 6c 5 Co 6c 8.46 .
2 Co 6c 6 Co 6c 6.37 .
2 Co 6c 7 Co 3b 6.37 .
2 Co 6c 8 Co 3b 8.46 .
2 Co 6c 9 Co 3b 10.38 .
2 Co 6c 10 Pt 3a 4.43 .
2 Co 6c 11 Pt 3a 12.48 .
2 Co 6c 12 Pt 3a 4.43 .
3 Co 6c 4 Co 6c 12.21 .
3 Co 6c 5 Co 6c 10.38 .
3 Co 6c 6 Co 6c 8.46 .
3 Co 6c 7 Co 3b 4.68 .
3 Co 6c 8 Co 3b 6.37 .
3 Co 6c 9 Co 3b 8.46 .
3 Co 6c 10 Pt 3a 6.10 .
3 Co 6c 11 Pt 3a 10.64 .
3 Co 6c 12 Pt 3a 2.68 .
4 Co 6c 5 Co 6c 2.47 .
4 Co 6c 6 Co 6c 4.18 .
4 Co 6c 7 Co 3b 8.46 .
4 Co 6c 8 Co 3b 6.37 .
4 Co 6c 9 Co 3b 4.68 .
4 Co 6c 10 Pt 3a 6.10 .
4 Co 6c 11 Pt 3a 2.68 .
4 Co 6c 12 Pt 3a 10.64 .
5 Co 6c 6 Co 6c 2.47 .
5 Co 6c 7 Co 3b 10.38 .
5 Co 6c 8 Co 3b 8.46 .
5 Co 6c 9 Co 3b 6.37 .
5 Co 6c 10 Pt 3a 4.43 .
5 Co 6c 11 Pt 3a 4.43 .
5 Co 6c 12 Pt 3a 12.48 .
6 Co 6c 7 Co 3b 12.21 .
6 Co 6c 8 Co 3b 10.38 .
6 Co 6c 9 Co 3b 8.46 .
6 Co 6c 10 Pt 3a 2.68 .
6 Co 6c 11 Pt 3a 6.10 .
6 Co 6c 12 Pt 3a 10.64 .
7 Co 3b 8 Co 3b 2.47 .
7 Co 3b 9 Co 3b 4.18 .
7 Co 3b 10 Pt 3a 10.64 .
7 Co 3b 11 Pt 3a 6.10 .
7 Co 3b 12 Pt 3a 2.68 .
8 Co 3b 9 Co 3b 2.47 .
8 Co 3b 10 Pt 3a 12.48 .
8 Co 3b 11 Pt 3a 4.43 .
8 Co 3b 12 Pt 3a 4.43 .
9 Co 3b 10 Pt 3a 10.64 .
9 Co 3b 11 Pt 3a 2.68 .
9 Co 3b 12 Pt 3a 6.10 .
10 Pt 3a 11 Pt 3a 8.46 .
10 Pt 3a 12 Pt 3a 8.46 .
11 Pt 3a 12 Pt 3a 8.46 .
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) = (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-1226450
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: