Material:

CoPt2

ID:

MMD-1369

Explore database:

Compounds with the same formula: CoPt2 (1 entry 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

cubic

Space group number

205

Hermann-Mauguin

Pa-3

Hall

-P 2ac 2ab 3

Point group

m-3

Structure data:

Normalized formula

CoPt2

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.8124

b (Å)

5.8124

c (Å)

5.8124

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

196.367

Density (g/cm3)

15.191

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

535.1 meV/atom

Formation energy above hull

598.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CoPt2

1 entry found

Compounds with the same elements: Co-Pt

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.64 μB/cell

Averaged magnetic moment

0.97 μB/atom

Magnetic polarization, Js = μ0Ms

0.69 T (= 549.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4b 0.500000 0.000000 0.000000 2.01 . .
2 Co 4b 0.000000 0.000000 0.500000 2.01 . .
3 Co 4b 0.000000 0.500000 0.000000 2.01 . .
4 Co 4b 0.500000 0.500000 0.500000 2.01 . .
5 Pt 8c 0.869816 0.630184 0.369816 0.41 . .
6 Pt 8c 0.630184 0.369816 0.869816 0.41 . .
7 Pt 8c 0.369816 0.869816 0.630184 0.41 . .
8 Pt 8c 0.130184 0.130184 0.130184 0.41 . .
9 Pt 8c 0.869816 0.869816 0.869816 0.41 . .
10 Pt 8c 0.630184 0.130184 0.369816 0.41 . .
11 Pt 8c 0.369816 0.630184 0.130184 0.41 . .
12 Pt 8c 0.130184 0.369816 0.630184 0.41 . .
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 4b 2 Co 4b 4.11 .
1 Co 4b 3 Co 4b 4.11 .
1 Co 4b 4 Co 4b 4.11 .
1 Co 4b 5 Pt 8c 3.72 .
1 Co 4b 6 Pt 8c 2.40 .
1 Co 4b 7 Pt 8c 2.40 .
1 Co 4b 8 Pt 8c 2.40 .
1 Co 4b 9 Pt 8c 2.40 .
1 Co 4b 10 Pt 8c 2.40 .
1 Co 4b 11 Pt 8c 2.40 .
1 Co 4b 12 Pt 8c 3.72 .
2 Co 4b 3 Co 4b 4.11 .
2 Co 4b 4 Co 4b 4.11 .
2 Co 4b 5 Pt 8c 2.40 .
2 Co 4b 6 Pt 8c 3.72 .
2 Co 4b 7 Pt 8c 2.40 .
2 Co 4b 8 Pt 8c 2.40 .
2 Co 4b 9 Pt 8c 2.40 .
2 Co 4b 10 Pt 8c 2.40 .
2 Co 4b 11 Pt 8c 3.72 .
2 Co 4b 12 Pt 8c 2.40 .
3 Co 4b 4 Co 4b 4.11 .
3 Co 4b 5 Pt 8c 2.40 .
3 Co 4b 6 Pt 8c 2.40 .
3 Co 4b 7 Pt 8c 3.72 .
3 Co 4b 8 Pt 8c 2.40 .
3 Co 4b 9 Pt 8c 2.40 .
3 Co 4b 10 Pt 8c 3.72 .
3 Co 4b 11 Pt 8c 2.40 .
3 Co 4b 12 Pt 8c 2.40 .
4 Co 4b 5 Pt 8c 2.40 .
4 Co 4b 6 Pt 8c 2.40 .
4 Co 4b 7 Pt 8c 2.40 .
4 Co 4b 8 Pt 8c 3.72 .
4 Co 4b 9 Pt 8c 3.72 .
4 Co 4b 10 Pt 8c 2.40 .
4 Co 4b 11 Pt 8c 2.40 .
4 Co 4b 12 Pt 8c 2.40 .
5 Pt 8c 6 Pt 8c 3.56 .
5 Pt 8c 7 Pt 8c 3.56 .
5 Pt 8c 8 Pt 8c 3.56 .
5 Pt 8c 9 Pt 8c 3.22 .
5 Pt 8c 10 Pt 8c 3.22 .
5 Pt 8c 11 Pt 8c 3.22 .
5 Pt 8c 12 Pt 8c 2.62 .
6 Pt 8c 7 Pt 8c 3.56 .
6 Pt 8c 8 Pt 8c 3.56 .
6 Pt 8c 9 Pt 8c 3.22 .
6 Pt 8c 10 Pt 8c 3.22 .
6 Pt 8c 11 Pt 8c 2.62 .
6 Pt 8c 12 Pt 8c 3.22 .
7 Pt 8c 8 Pt 8c 3.56 .
7 Pt 8c 9 Pt 8c 3.22 .
7 Pt 8c 10 Pt 8c 2.62 .
7 Pt 8c 11 Pt 8c 3.22 .
7 Pt 8c 12 Pt 8c 3.22 .
8 Pt 8c 9 Pt 8c 2.62 .
8 Pt 8c 10 Pt 8c 3.22 .
8 Pt 8c 11 Pt 8c 3.22 .
8 Pt 8c 12 Pt 8c 3.22 .
9 Pt 8c 10 Pt 8c 3.56 .
9 Pt 8c 11 Pt 8c 3.56 .
9 Pt 8c 12 Pt 8c 3.56 .
10 Pt 8c 11 Pt 8c 3.56 .
10 Pt 8c 12 Pt 8c 3.56 .
11 Pt 8c 12 Pt 8c 3.56 .
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) = (None, None, None) 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-1245822
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