Material:

CrCoPt2

ID:

MMD-3810

Explore database:

Compounds with the same formula: CrCoPt2 (2 entries found)
Compounds with the same elements: Cr-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

CrCoPt2

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)

2.7001

b (Å)

2.7001

c (Å)

26.1017

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

164.797

Density (g/cm3)

15.148

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

28.1 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: CrCoPt2

2 entries found

Compounds with the same elements: Cr-Co-Pt

2 entries found

Binary compounds in Cr-Co system

7 entries found

Binary compounds in Cr-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

3.41 μB/cell

Averaged magnetic moment

0.28 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 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 Cr 3a 0.666667 0.333333 0.078751 -0.33 . .
2 Cr 3a 0.333333 0.666667 0.412084 -0.32 . .
3 Cr 3a 0.000000 0.000000 0.745417 -0.32 . .
4 Co 3a 0.000000 0.000000 0.005712 1.42 . .
5 Co 3a 0.666667 0.333333 0.339045 1.42 . .
6 Co 3a 0.333333 0.666667 0.672378 1.42 . .
7 Pt 3a 0.333333 0.666667 0.159958 0.00 . .
8 Pt 3a 0.000000 0.000000 0.255580 0.12 . .
9 Pt 3a 0.000000 0.000000 0.493291 0.00 . .
10 Pt 3a 0.666667 0.333333 0.588913 0.12 . .
11 Pt 3a 0.666667 0.333333 0.826625 0.00 . .
12 Pt 3a 0.333333 0.666667 0.922246 0.12 . .
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 Cr 3a 2 Cr 3a 8.84 .
1 Cr 3a 3 Cr 3a 8.84 .
1 Cr 3a 4 Co 3a 2.46 .
1 Cr 3a 5 Co 3a 6.79 .
1 Cr 3a 6 Co 3a 10.72 .
1 Cr 3a 7 Pt 3a 2.63 .
1 Cr 3a 8 Pt 3a 4.87 .
1 Cr 3a 9 Pt 3a 10.93 .
1 Cr 3a 10 Pt 3a 12.79 .
1 Cr 3a 11 Pt 3a 6.58 .
1 Cr 3a 12 Pt 3a 4.37 .
2 Cr 3a 3 Cr 3a 8.84 .
2 Cr 3a 4 Co 3a 10.72 .
2 Cr 3a 5 Co 3a 2.46 .
2 Cr 3a 6 Co 3a 6.79 .
2 Cr 3a 7 Pt 3a 6.58 .
2 Cr 3a 8 Pt 3a 4.37 .
2 Cr 3a 9 Pt 3a 2.63 .
2 Cr 3a 10 Pt 3a 4.87 .
2 Cr 3a 11 Pt 3a 10.93 .
2 Cr 3a 12 Pt 3a 12.79 .
3 Cr 3a 4 Co 3a 6.79 .
3 Cr 3a 5 Co 3a 10.72 .
3 Cr 3a 6 Co 3a 2.46 .
3 Cr 3a 7 Pt 3a 10.93 .
3 Cr 3a 8 Pt 3a 12.79 .
3 Cr 3a 9 Pt 3a 6.58 .
3 Cr 3a 10 Pt 3a 4.37 .
3 Cr 3a 11 Pt 3a 2.63 .
3 Cr 3a 12 Pt 3a 4.87 .
4 Co 3a 5 Co 3a 8.84 .
4 Co 3a 6 Co 3a 8.84 .
4 Co 3a 7 Pt 3a 4.32 .
4 Co 3a 8 Pt 3a 6.52 .
4 Co 3a 9 Pt 3a 12.73 .
4 Co 3a 10 Pt 3a 10.99 .
4 Co 3a 11 Pt 3a 4.93 .
4 Co 3a 12 Pt 3a 2.68 .
5 Co 3a 6 Co 3a 8.84 .
5 Co 3a 7 Pt 3a 4.93 .
5 Co 3a 8 Pt 3a 2.68 .
5 Co 3a 9 Pt 3a 4.32 .
5 Co 3a 10 Pt 3a 6.52 .
5 Co 3a 11 Pt 3a 12.73 .
5 Co 3a 12 Pt 3a 10.99 .
6 Co 3a 7 Pt 3a 12.73 .
6 Co 3a 8 Pt 3a 10.99 .
6 Co 3a 9 Pt 3a 4.93 .
6 Co 3a 10 Pt 3a 2.68 .
6 Co 3a 11 Pt 3a 4.32 .
6 Co 3a 12 Pt 3a 6.52 .
7 Pt 3a 8 Pt 3a 2.94 .
7 Pt 3a 9 Pt 3a 8.84 .
7 Pt 3a 10 Pt 3a 11.30 .
7 Pt 3a 11 Pt 3a 8.84 .
7 Pt 3a 12 Pt 3a 6.20 .
8 Pt 3a 9 Pt 3a 6.20 .
8 Pt 3a 10 Pt 3a 8.84 .
8 Pt 3a 11 Pt 3a 11.30 .
8 Pt 3a 12 Pt 3a 8.84 .
9 Pt 3a 10 Pt 3a 2.94 .
9 Pt 3a 11 Pt 3a 8.84 .
9 Pt 3a 12 Pt 3a 11.30 .
10 Pt 3a 11 Pt 3a 6.20 .
10 Pt 3a 12 Pt 3a 8.84 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-1226287
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