Material:

CrPt4

ID:

MMD-3675

Explore database:

Compounds with the same formula: CrPt4 (1 entry found)
Compounds with the same elements: Cr-Pt (6 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

CrPt4

The number of formula units per unit cell

3

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.7725

b (Å)

2.7725

c (Å)

33.8786

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

225.526

Density (g/cm3)

18.385

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-75.6 meV/atom

Formation energy above hull

133.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CrPt4

1 entry found

Compounds with the same elements: Cr-Pt

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.36 μB/cell

Averaged magnetic moment

0.16 μB/atom

Magnetic polarization, Js = μ0Ms

0.12 T (= 95.5 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 0.000000 0.000000 0.000000 0.79 . .
2 Cr 3a 0.666667 0.333333 0.333333 0.79 . .
3 Cr 3a 0.333333 0.666667 0.666667 0.79 . .
4 Pt 6c 0.333333 0.666667 0.272445 0.01 . .
5 Pt 6c 0.000000 0.000000 0.201625 -0.04 . .
6 Pt 6c 0.666667 0.333333 0.131709 -0.04 . .
7 Pt 6c 0.333333 0.666667 0.060889 0.01 . .
8 Pt 6c 0.000000 0.000000 0.605778 0.01 . .
9 Pt 6c 0.666667 0.333333 0.534958 -0.04 . .
10 Pt 6c 0.333333 0.666667 0.465042 -0.04 . .
11 Pt 6c 0.000000 0.000000 0.394222 0.01 . .
12 Pt 6c 0.666667 0.333333 0.939111 0.01 . .
13 Pt 6c 0.333333 0.666667 0.868291 -0.04 . .
14 Pt 6c 0.000000 0.000000 0.798375 -0.04 . .
15 Pt 6c 0.666667 0.333333 0.727555 0.01 . .
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 11.41 .
1 Cr 3a 3 Cr 3a 11.41 .
1 Cr 3a 4 Pt 6c 9.37 .
1 Cr 3a 5 Pt 6c 6.83 .
1 Cr 3a 6 Pt 6c 4.74 .
1 Cr 3a 7 Pt 6c 2.61 .
1 Cr 3a 8 Pt 6c 13.36 .
1 Cr 3a 9 Pt 6c 15.84 .
1 Cr 3a 10 Pt 6c 15.84 .
1 Cr 3a 11 Pt 6c 13.36 .
1 Cr 3a 12 Pt 6c 2.61 .
1 Cr 3a 13 Pt 6c 4.74 .
1 Cr 3a 14 Pt 6c 6.83 .
1 Cr 3a 15 Pt 6c 9.37 .
2 Cr 3a 3 Cr 3a 11.41 .
2 Cr 3a 4 Pt 6c 2.61 .
2 Cr 3a 5 Pt 6c 4.74 .
2 Cr 3a 6 Pt 6c 6.83 .
2 Cr 3a 7 Pt 6c 9.37 .
2 Cr 3a 8 Pt 6c 9.37 .
2 Cr 3a 9 Pt 6c 6.83 .
2 Cr 3a 10 Pt 6c 4.74 .
2 Cr 3a 11 Pt 6c 2.61 .
2 Cr 3a 12 Pt 6c 13.36 .
2 Cr 3a 13 Pt 6c 15.84 .
2 Cr 3a 14 Pt 6c 15.84 .
2 Cr 3a 15 Pt 6c 13.36 .
3 Cr 3a 4 Pt 6c 13.36 .
3 Cr 3a 5 Pt 6c 15.84 .
3 Cr 3a 6 Pt 6c 15.84 .
3 Cr 3a 7 Pt 6c 13.36 .
3 Cr 3a 8 Pt 6c 2.61 .
3 Cr 3a 9 Pt 6c 4.74 .
3 Cr 3a 10 Pt 6c 6.83 .
3 Cr 3a 11 Pt 6c 9.37 .
3 Cr 3a 12 Pt 6c 9.37 .
3 Cr 3a 13 Pt 6c 6.83 .
3 Cr 3a 14 Pt 6c 4.74 .
3 Cr 3a 15 Pt 6c 2.61 .
4 Pt 6c 5 Pt 6c 2.88 .
4 Pt 6c 6 Pt 6c 5.03 .
4 Pt 6c 7 Pt 6c 7.17 .
4 Pt 6c 8 Pt 6c 11.41 .
4 Pt 6c 9 Pt 6c 9.04 .
4 Pt 6c 10 Pt 6c 6.52 .
4 Pt 6c 11 Pt 6c 4.43 .
4 Pt 6c 12 Pt 6c 11.41 .
4 Pt 6c 13 Pt 6c 13.69 .
4 Pt 6c 14 Pt 6c 16.14 .
4 Pt 6c 15 Pt 6c 15.50 .
5 Pt 6c 6 Pt 6c 2.86 .
5 Pt 6c 7 Pt 6c 5.03 .
5 Pt 6c 8 Pt 6c 13.69 .
5 Pt 6c 9 Pt 6c 11.41 .
5 Pt 6c 10 Pt 6c 9.07 .
5 Pt 6c 11 Pt 6c 6.52 .
5 Pt 6c 12 Pt 6c 9.04 .
5 Pt 6c 13 Pt 6c 11.41 .
5 Pt 6c 14 Pt 6c 13.66 .
5 Pt 6c 15 Pt 6c 16.14 .
6 Pt 6c 7 Pt 6c 2.88 .
6 Pt 6c 8 Pt 6c 16.14 .
6 Pt 6c 9 Pt 6c 13.66 .
6 Pt 6c 10 Pt 6c 11.41 .
6 Pt 6c 11 Pt 6c 9.04 .
6 Pt 6c 12 Pt 6c 6.52 .
6 Pt 6c 13 Pt 6c 9.07 .
6 Pt 6c 14 Pt 6c 11.41 .
6 Pt 6c 15 Pt 6c 13.69 .
7 Pt 6c 8 Pt 6c 15.50 .
7 Pt 6c 9 Pt 6c 16.14 .
7 Pt 6c 10 Pt 6c 13.69 .
7 Pt 6c 11 Pt 6c 11.41 .
7 Pt 6c 12 Pt 6c 4.43 .
7 Pt 6c 13 Pt 6c 6.52 .
7 Pt 6c 14 Pt 6c 9.04 .
7 Pt 6c 15 Pt 6c 11.41 .
8 Pt 6c 9 Pt 6c 2.88 .
8 Pt 6c 10 Pt 6c 5.03 .
8 Pt 6c 11 Pt 6c 7.17 .
8 Pt 6c 12 Pt 6c 11.41 .
8 Pt 6c 13 Pt 6c 9.04 .
8 Pt 6c 14 Pt 6c 6.52 .
8 Pt 6c 15 Pt 6c 4.43 .
9 Pt 6c 10 Pt 6c 2.86 .
9 Pt 6c 11 Pt 6c 5.03 .
9 Pt 6c 12 Pt 6c 13.69 .
9 Pt 6c 13 Pt 6c 11.41 .
9 Pt 6c 14 Pt 6c 9.07 .
9 Pt 6c 15 Pt 6c 6.52 .
10 Pt 6c 11 Pt 6c 2.88 .
10 Pt 6c 12 Pt 6c 16.14 .
10 Pt 6c 13 Pt 6c 13.66 .
10 Pt 6c 14 Pt 6c 11.41 .
10 Pt 6c 15 Pt 6c 9.04 .
11 Pt 6c 12 Pt 6c 15.50 .
11 Pt 6c 13 Pt 6c 16.14 .
11 Pt 6c 14 Pt 6c 13.69 .
11 Pt 6c 15 Pt 6c 11.41 .
12 Pt 6c 13 Pt 6c 2.88 .
12 Pt 6c 14 Pt 6c 5.03 .
12 Pt 6c 15 Pt 6c 7.17 .
13 Pt 6c 14 Pt 6c 2.86 .
13 Pt 6c 15 Pt 6c 5.03 .
14 Pt 6c 15 Pt 6c 2.88 .
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-1226207
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