Material:

Ni4GePt5

ID:

MMD-3805

Explore database:

Compounds with the same formula: Ni4GePt5 (1 entry found)
Compounds with the same elements: Ni-Ge-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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Ni4GePt5

The number of formula units per unit cell

1

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

2.7772

b (Å)

2.7772

c (Å)

17.8627

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

137.771

Density (g/cm3)

15.462

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-74.6 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: Ni4GePt5

1 entry found

Compounds with the same elements: Ni-Ge-Pt

2 entries found

Binary compounds in Ni-Ge system

12 entries found

Binary compounds in Ni-Pt system

5 entries found

Binary compounds in Ge-Pt system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.74 μB/cell

Averaged magnetic moment

0.37 μB/atom

Magnetic polarization, Js = μ0Ms

0.32 T (= 254.6 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 Ni 2g 0.000000 0.000000 0.202646 0.59 . .
2 Ni 2g 0.000000 0.000000 0.399855 0.80 . .
3 Ni 2g 0.000000 0.000000 0.600145 0.80 . .
4 Ni 2g 0.000000 0.000000 0.797354 0.59 . .
5 Ge 1a 0.000000 0.000000 0.000000 -0.01 . .
6 Pt 2h 0.500000 0.500000 0.100928 0.05 . .
7 Pt 2h 0.500000 0.500000 0.300424 0.33 . .
8 Pt 2h 0.500000 0.500000 0.500000 0.36 . .
9 Pt 2h 0.500000 0.500000 0.699576 0.33 . .
10 Pt 1d 0.500000 0.500000 0.899072 0.05 . .
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 Ni 2g 2 Ni 2g 3.52 .
1 Ni 2g 3 Ni 2g 7.10 .
1 Ni 2g 4 Ni 2g 7.24 .
1 Ni 2g 5 Ge 1a 3.62 .
1 Ni 2g 6 Pt 2h 2.68 .
1 Ni 2g 7 Pt 2h 2.63 .
1 Ni 2g 8 Pt 2h 5.66 .
1 Ni 2g 9 Pt 2h 9.09 .
1 Ni 2g 10 Pt 1d 5.77 .
2 Ni 2g 3 Ni 2g 3.58 .
2 Ni 2g 4 Ni 2g 7.10 .
2 Ni 2g 5 Ge 1a 7.14 .
2 Ni 2g 6 Pt 2h 5.69 .
2 Ni 2g 7 Pt 2h 2.65 .
2 Ni 2g 8 Pt 2h 2.66 .
2 Ni 2g 9 Pt 2h 5.70 .
2 Ni 2g 10 Pt 1d 9.13 .
3 Ni 2g 4 Ni 2g 3.52 .
3 Ni 2g 5 Ge 1a 7.14 .
3 Ni 2g 6 Pt 2h 9.13 .
3 Ni 2g 7 Pt 2h 5.70 .
3 Ni 2g 8 Pt 2h 2.66 .
3 Ni 2g 9 Pt 2h 2.65 .
3 Ni 2g 10 Pt 1d 5.69 .
4 Ni 2g 5 Ge 1a 3.62 .
4 Ni 2g 6 Pt 2h 5.77 .
4 Ni 2g 7 Pt 2h 9.09 .
4 Ni 2g 8 Pt 2h 5.66 .
4 Ni 2g 9 Pt 2h 2.63 .
4 Ni 2g 10 Pt 1d 2.68 .
5 Ge 1a 6 Pt 2h 2.67 .
5 Ge 1a 7 Pt 2h 5.71 .
5 Ge 1a 8 Pt 2h 9.14 .
5 Ge 1a 9 Pt 2h 5.71 .
5 Ge 1a 10 Pt 1d 2.67 .
6 Pt 2h 7 Pt 2h 3.56 .
6 Pt 2h 8 Pt 2h 7.13 .
6 Pt 2h 9 Pt 2h 7.17 .
6 Pt 2h 10 Pt 1d 3.61 .
7 Pt 2h 8 Pt 2h 3.56 .
7 Pt 2h 9 Pt 2h 7.13 .
7 Pt 2h 10 Pt 1d 7.17 .
8 Pt 2h 9 Pt 2h 3.56 .
8 Pt 2h 10 Pt 1d 7.13 .
9 Pt 2h 10 Pt 1d 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:


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-1220122
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