Material:

Nb4CoPt3

ID:

MMD-3806

Explore database:

Compounds with the same formula: Nb4CoPt3 (1 entry found)
Compounds with the same elements: Nb-Co-Pt (1 entry 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

orthorhombic

Space group number

25

Hermann-Mauguin

Pmm2

Hall

P 2 -2

Point group

mm2

Structure data:

Normalized formula

Nb4CoPt3

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

2.8229

b (Å)

4.6193

c (Å)

9.9607

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

129.886

Density (g/cm3)

12.987

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-476.4 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: Nb4CoPt3

1 entry found

Compounds with the same elements: Nb-Co-Pt

1 entry found

Binary compounds in Nb-Co system

8 entries found

Binary compounds in Nb-Pt system

No entries found

Binary compounds in Co-Pt system

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.55 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.05 T (= 39.8 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 Nb 1b 0.000000 0.500000 0.400145 -0.02 . .
2 Nb 1b 0.000000 0.500000 0.918563 0.09 . .
3 Nb 1a 0.000000 0.000000 0.097473 0.10 . .
4 Nb 1a 0.000000 0.000000 0.588514 -0.02 . .
5 Co 1d 0.500000 0.500000 0.159209 0.37 . .
6 Pt 1d 0.500000 0.500000 0.662474 -0.01 . .
7 Pt 1c 0.500000 0.000000 0.334918 -0.00 . .
8 Pt 1c 0.500000 0.000000 0.838705 0.00 . .
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 Nb 1b 2 Nb 1b 4.80 .
1 Nb 1b 3 Nb 1a 3.80 .
1 Nb 1b 4 Nb 1a 2.98 .
1 Nb 1b 5 Co 1d 2.78 .
1 Nb 1b 6 Pt 1d 2.97 .
1 Nb 1b 7 Pt 1c 2.78 .
1 Nb 1b 8 Pt 1c 5.14 .
2 Nb 1b 3 Nb 1a 2.92 .
2 Nb 1b 4 Nb 1a 4.02 .
2 Nb 1b 5 Co 1d 2.78 .
2 Nb 1b 6 Pt 1d 2.92 .
2 Nb 1b 7 Pt 1c 4.95 .
2 Nb 1b 8 Pt 1c 2.82 .
3 Nb 1a 4 Nb 1a 4.89 .
3 Nb 1a 5 Co 1d 2.78 .
3 Nb 1a 6 Pt 1d 5.11 .
3 Nb 1a 7 Pt 1c 2.75 .
3 Nb 1a 8 Pt 1c 2.94 .
4 Nb 1a 5 Co 1d 5.06 .
4 Nb 1a 6 Pt 1d 2.81 .
4 Nb 1a 7 Pt 1c 2.89 .
4 Nb 1a 8 Pt 1c 2.86 .
5 Co 1d 6 Pt 1d 4.95 .
5 Co 1d 7 Pt 1c 2.90 .
5 Co 1d 8 Pt 1c 3.94 .
6 Pt 1d 7 Pt 1c 4.00 .
6 Pt 1d 8 Pt 1c 2.90 .
7 Pt 1c 8 Pt 1c 4.94 .
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-1220433
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