Material:

CoPt3

ID:

MMD-1361

Explore database:

Compounds with the same formula: CoPt3 (2 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

CoPt3

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)

2.7566

b (Å)

2.7566

c (Å)

27.0333

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

177.900

Density (g/cm3)

18.039

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-43.6 meV/atom

Formation energy above hull

10.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CoPt3

2 entries found

Compounds with the same elements: Co-Pt

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.52 μB/cell

Averaged magnetic moment

0.71 μB/atom

Magnetic polarization, Js = μ0Ms

0.56 T (= 445.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

5.23 MJ/m3 (= 5.80 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

4.77

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 3a 0.000000 0.000000 0.000000 2.07 . .
2 Co 3a 0.666667 0.333333 0.333333 2.07 . .
3 Co 3a 0.333333 0.666667 0.666667 2.07 . .
4 Pt 6c 0.333333 0.666667 0.922715 0.33 . .
5 Pt 6c 0.666667 0.333333 0.833333 0.18 . .
6 Pt 6c 0.000000 0.000000 0.743952 0.33 . .
7 Pt 6c 0.000000 0.000000 0.256048 0.33 . .
8 Pt 6c 0.333333 0.666667 0.166667 0.18 . .
9 Pt 6c 0.666667 0.333333 0.077285 0.33 . .
10 Pt 3b 0.666667 0.333333 0.589381 0.33 . .
11 Pt 3b 0.000000 0.000000 0.500000 0.18 . .
12 Pt 3b 0.333333 0.666667 0.410619 0.33 . .
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 3a 2 Co 3a 9.15 .
1 Co 3a 3 Co 3a 9.15 .
1 Co 3a 4 Pt 6c 2.63 .
1 Co 3a 5 Pt 6c 4.78 .
1 Co 3a 6 Pt 6c 6.92 .
1 Co 3a 7 Pt 6c 6.92 .
1 Co 3a 8 Pt 6c 4.78 .
1 Co 3a 9 Pt 6c 2.63 .
1 Co 3a 10 Pt 3b 11.21 .
1 Co 3a 11 Pt 3b 13.52 .
1 Co 3a 12 Pt 3b 11.21 .
2 Co 3a 3 Co 3a 9.15 .
2 Co 3a 4 Pt 6c 11.21 .
2 Co 3a 5 Pt 6c 13.52 .
2 Co 3a 6 Pt 6c 11.21 .
2 Co 3a 7 Pt 6c 2.63 .
2 Co 3a 8 Pt 6c 4.78 .
2 Co 3a 9 Pt 6c 6.92 .
2 Co 3a 10 Pt 3b 6.92 .
2 Co 3a 11 Pt 3b 4.78 .
2 Co 3a 12 Pt 3b 2.63 .
3 Co 3a 4 Pt 6c 6.92 .
3 Co 3a 5 Pt 6c 4.78 .
3 Co 3a 6 Pt 6c 2.63 .
3 Co 3a 7 Pt 6c 11.21 .
3 Co 3a 8 Pt 6c 13.52 .
3 Co 3a 9 Pt 6c 11.21 .
3 Co 3a 10 Pt 3b 2.63 .
3 Co 3a 11 Pt 3b 4.78 .
3 Co 3a 12 Pt 3b 6.92 .
4 Pt 6c 5 Pt 6c 2.89 .
4 Pt 6c 6 Pt 6c 5.09 .
4 Pt 6c 7 Pt 6c 9.15 .
4 Pt 6c 8 Pt 6c 6.59 .
4 Pt 6c 9 Pt 6c 4.47 .
4 Pt 6c 10 Pt 3b 9.15 .
4 Pt 6c 11 Pt 3b 11.54 .
4 Pt 6c 12 Pt 3b 13.19 .
5 Pt 6c 6 Pt 6c 2.89 .
5 Pt 6c 7 Pt 6c 11.54 .
5 Pt 6c 8 Pt 6c 9.15 .
5 Pt 6c 9 Pt 6c 6.59 .
5 Pt 6c 10 Pt 3b 6.59 .
5 Pt 6c 11 Pt 3b 9.15 .
5 Pt 6c 12 Pt 3b 11.54 .
6 Pt 6c 7 Pt 6c 13.19 .
6 Pt 6c 8 Pt 6c 11.54 .
6 Pt 6c 9 Pt 6c 9.15 .
6 Pt 6c 10 Pt 3b 4.47 .
6 Pt 6c 11 Pt 3b 6.59 .
6 Pt 6c 12 Pt 3b 9.15 .
7 Pt 6c 8 Pt 6c 2.89 .
7 Pt 6c 9 Pt 6c 5.09 .
7 Pt 6c 10 Pt 3b 9.15 .
7 Pt 6c 11 Pt 3b 6.59 .
7 Pt 6c 12 Pt 3b 4.47 .
8 Pt 6c 9 Pt 6c 2.89 .
8 Pt 6c 10 Pt 3b 11.54 .
8 Pt 6c 11 Pt 3b 9.15 .
8 Pt 6c 12 Pt 3b 6.59 .
9 Pt 6c 10 Pt 3b 13.19 .
9 Pt 6c 11 Pt 3b 11.54 .
9 Pt 6c 12 Pt 3b 9.15 .
10 Pt 3b 11 Pt 3b 2.89 .
10 Pt 3b 12 Pt 3b 5.09 .
11 Pt 3b 12 Pt 3b 2.89 .
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) = (26, 26, 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-1226089
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: