Material:

CoNiPt2

ID:

MMD-2653

Explore database:

Compounds with the same formula: CoNiPt2 (2 entries found)
Compounds with the same elements: Co-Ni-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

CoNiPt2

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)

2.7212

b (Å)

2.7212

c (Å)

26.0218

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

166.876

Density (g/cm3)

15.159

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

3.4 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: CoNiPt2

2 entries found

Compounds with the same elements: Co-Ni-Pt

2 entries found

Binary compounds in Co-Ni system

8 entries found

Binary compounds in Co-Pt system

8 entries found

Binary compounds in Ni-Pt system

5 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

9.38 μB/cell

Averaged magnetic moment

0.78 μB/atom

Magnetic polarization, Js = μ0Ms

0.66 T (= 525.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

3.60 MJ/m3 (= 3.75 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

3.33

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 0.005171 1.97 . .
2 Co 3a 0.666667 0.333333 0.338504 1.97 . .
3 Co 3a 0.333333 0.666667 0.671837 1.97 . .
4 Ni 3a 0.666667 0.333333 0.077557 0.83 . .
5 Ni 3a 0.333333 0.666667 0.410890 0.83 . .
6 Ni 3a 0.000000 0.000000 0.744223 0.83 . .
7 Pt 3a 0.333333 0.666667 0.160809 0.16 . .
8 Pt 3a 0.000000 0.000000 0.256463 0.27 . .
9 Pt 3a 0.000000 0.000000 0.494143 0.16 . .
10 Pt 3a 0.666667 0.333333 0.589797 0.27 . .
11 Pt 3a 0.666667 0.333333 0.827476 0.16 . .
12 Pt 3a 0.333333 0.666667 0.923130 0.27 . .
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 8.82 .
1 Co 3a 3 Co 3a 8.82 .
1 Co 3a 4 Ni 3a 2.45 .
1 Co 3a 5 Ni 3a 10.67 .
1 Co 3a 6 Ni 3a 6.79 .
1 Co 3a 7 Pt 3a 4.34 .
1 Co 3a 8 Pt 3a 6.54 .
1 Co 3a 9 Pt 3a 12.72 .
1 Co 3a 10 Pt 3a 10.92 .
1 Co 3a 11 Pt 3a 4.88 .
1 Co 3a 12 Pt 3a 2.65 .
2 Co 3a 3 Co 3a 8.82 .
2 Co 3a 4 Ni 3a 6.79 .
2 Co 3a 5 Ni 3a 2.45 .
2 Co 3a 6 Ni 3a 10.67 .
2 Co 3a 7 Pt 3a 4.88 .
2 Co 3a 8 Pt 3a 2.65 .
2 Co 3a 9 Pt 3a 4.34 .
2 Co 3a 10 Pt 3a 6.54 .
2 Co 3a 11 Pt 3a 12.72 .
2 Co 3a 12 Pt 3a 10.92 .
3 Co 3a 4 Ni 3a 10.67 .
3 Co 3a 5 Ni 3a 6.79 .
3 Co 3a 6 Ni 3a 2.45 .
3 Co 3a 7 Pt 3a 12.72 .
3 Co 3a 8 Pt 3a 10.92 .
3 Co 3a 9 Pt 3a 4.88 .
3 Co 3a 10 Pt 3a 2.65 .
3 Co 3a 11 Pt 3a 4.34 .
3 Co 3a 12 Pt 3a 6.54 .
4 Ni 3a 5 Ni 3a 8.82 .
4 Ni 3a 6 Ni 3a 8.82 .
4 Ni 3a 7 Pt 3a 2.68 .
4 Ni 3a 8 Pt 3a 4.91 .
4 Ni 3a 9 Pt 3a 10.95 .
4 Ni 3a 10 Pt 3a 12.69 .
4 Ni 3a 11 Pt 3a 6.51 .
4 Ni 3a 12 Pt 3a 4.31 .
5 Ni 3a 6 Ni 3a 8.82 .
5 Ni 3a 7 Pt 3a 6.51 .
5 Ni 3a 8 Pt 3a 4.31 .
5 Ni 3a 9 Pt 3a 2.68 .
5 Ni 3a 10 Pt 3a 4.91 .
5 Ni 3a 11 Pt 3a 10.95 .
5 Ni 3a 12 Pt 3a 12.69 .
6 Ni 3a 7 Pt 3a 10.95 .
6 Ni 3a 8 Pt 3a 12.69 .
6 Ni 3a 9 Pt 3a 6.51 .
6 Ni 3a 10 Pt 3a 4.31 .
6 Ni 3a 11 Pt 3a 2.68 .
6 Ni 3a 12 Pt 3a 4.91 .
7 Pt 3a 8 Pt 3a 2.94 .
7 Pt 3a 9 Pt 3a 8.82 .
7 Pt 3a 10 Pt 3a 11.27 .
7 Pt 3a 11 Pt 3a 8.82 .
7 Pt 3a 12 Pt 3a 6.18 .
8 Pt 3a 9 Pt 3a 6.18 .
8 Pt 3a 10 Pt 3a 8.82 .
8 Pt 3a 11 Pt 3a 11.27 .
8 Pt 3a 12 Pt 3a 8.82 .
9 Pt 3a 10 Pt 3a 2.94 .
9 Pt 3a 11 Pt 3a 8.82 .
9 Pt 3a 12 Pt 3a 11.27 .
10 Pt 3a 11 Pt 3a 6.18 .
10 Pt 3a 12 Pt 3a 8.82 .
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) = (22, 22, 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-1226094
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