Material:

Ni4Ge

ID:

MMD-1523

Explore database:

Compounds with the same formula: Ni4Ge (1 entry found)
Compounds with the same elements: Ni-Ge (12 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

Ni4Ge

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)

2.6369

b (Å)

2.6369

c (Å)

29.0730

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

175.064

Density (g/cm3)

8.748

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

82.7 meV/atom

Formation energy above hull

304.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ni4Ge

1 entry found

Compounds with the same elements: Ni-Ge

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.87 μB/cell

Averaged magnetic moment

0.32 μB/atom

Magnetic polarization, Js = μ0Ms

0.32 T (= 254.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.02 MJ/m3 (= -0.02 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.52

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ni 6c 0.666667 0.333333 0.933771 0.21 . .
2 Ni 6c 0.333333 0.666667 0.866293 0.66 . .
3 Ni 6c 0.000000 0.000000 0.800373 0.66 . .
4 Ni 6c 0.666667 0.333333 0.732895 0.21 . .
5 Ni 6c 0.333333 0.666667 0.267105 0.21 . .
6 Ni 6c 0.000000 0.000000 0.199627 0.66 . .
7 Ni 6c 0.666667 0.333333 0.133707 0.66 . .
8 Ni 6c 0.333333 0.666667 0.066229 0.21 . .
9 Ni 6c 0.000000 0.000000 0.600438 0.21 . .
10 Ni 6c 0.666667 0.333333 0.532960 0.66 . .
11 Ni 6c 0.333333 0.666667 0.467040 0.66 . .
12 Ni 6c 0.000000 0.000000 0.399562 0.21 . .
13 Ge 3a 0.000000 0.000000 0.000000 0.00 . .
14 Ge 3a 0.666667 0.333333 0.333333 0.00 . .
15 Ge 3a 0.333333 0.666667 0.666667 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 Ni 6c 2 Ni 6c 2.48 .
1 Ni 6c 3 Ni 6c 4.17 .
1 Ni 6c 4 Ni 6c 5.84 .
1 Ni 6c 5 Ni 6c 9.81 .
1 Ni 6c 6 Ni 6c 7.88 .
1 Ni 6c 7 Ni 6c 5.81 .
1 Ni 6c 8 Ni 6c 4.14 .
1 Ni 6c 9 Ni 6c 9.81 .
1 Ni 6c 10 Ni 6c 11.65 .
1 Ni 6c 11 Ni 6c 13.65 .
1 Ni 6c 12 Ni 6c 13.63 .
1 Ni 6c 13 Ge 3a 2.45 .
1 Ni 6c 14 Ge 3a 11.62 .
1 Ni 6c 15 Ge 3a 7.91 .
2 Ni 6c 3 Ni 6c 2.45 .
2 Ni 6c 4 Ni 6c 4.17 .
2 Ni 6c 5 Ni 6c 11.65 .
2 Ni 6c 6 Ni 6c 9.81 .
2 Ni 6c 7 Ni 6c 7.92 .
2 Ni 6c 8 Ni 6c 5.81 .
2 Ni 6c 9 Ni 6c 7.88 .
2 Ni 6c 10 Ni 6c 9.81 .
2 Ni 6c 11 Ni 6c 11.61 .
2 Ni 6c 12 Ni 6c 13.65 .
2 Ni 6c 13 Ge 3a 4.17 .
2 Ni 6c 14 Ge 3a 13.66 .
2 Ni 6c 15 Ge 3a 5.80 .
3 Ni 6c 4 Ni 6c 2.48 .
3 Ni 6c 5 Ni 6c 13.65 .
3 Ni 6c 6 Ni 6c 11.61 .
3 Ni 6c 7 Ni 6c 9.81 .
3 Ni 6c 8 Ni 6c 7.88 .
3 Ni 6c 9 Ni 6c 5.81 .
3 Ni 6c 10 Ni 6c 7.92 .
3 Ni 6c 11 Ni 6c 9.81 .
3 Ni 6c 12 Ni 6c 11.65 .
3 Ni 6c 13 Ge 3a 5.80 .
3 Ni 6c 14 Ge 3a 13.66 .
3 Ni 6c 15 Ge 3a 4.17 .
4 Ni 6c 5 Ni 6c 13.63 .
4 Ni 6c 6 Ni 6c 13.65 .
4 Ni 6c 7 Ni 6c 11.65 .
4 Ni 6c 8 Ni 6c 9.81 .
4 Ni 6c 9 Ni 6c 4.14 .
4 Ni 6c 10 Ni 6c 5.81 .
4 Ni 6c 11 Ni 6c 7.88 .
4 Ni 6c 12 Ni 6c 9.81 .
4 Ni 6c 13 Ge 3a 7.91 .
4 Ni 6c 14 Ge 3a 11.62 .
4 Ni 6c 15 Ge 3a 2.45 .
5 Ni 6c 6 Ni 6c 2.48 .
5 Ni 6c 7 Ni 6c 4.17 .
5 Ni 6c 8 Ni 6c 5.84 .
5 Ni 6c 9 Ni 6c 9.81 .
5 Ni 6c 10 Ni 6c 7.88 .
5 Ni 6c 11 Ni 6c 5.81 .
5 Ni 6c 12 Ni 6c 4.14 .
5 Ni 6c 13 Ge 3a 7.91 .
5 Ni 6c 14 Ge 3a 2.45 .
5 Ni 6c 15 Ge 3a 11.62 .
6 Ni 6c 7 Ni 6c 2.45 .
6 Ni 6c 8 Ni 6c 4.17 .
6 Ni 6c 9 Ni 6c 11.65 .
6 Ni 6c 10 Ni 6c 9.81 .
6 Ni 6c 11 Ni 6c 7.92 .
6 Ni 6c 12 Ni 6c 5.81 .
6 Ni 6c 13 Ge 3a 5.80 .
6 Ni 6c 14 Ge 3a 4.17 .
6 Ni 6c 15 Ge 3a 13.66 .
7 Ni 6c 8 Ni 6c 2.48 .
7 Ni 6c 9 Ni 6c 13.65 .
7 Ni 6c 10 Ni 6c 11.61 .
7 Ni 6c 11 Ni 6c 9.81 .
7 Ni 6c 12 Ni 6c 7.88 .
7 Ni 6c 13 Ge 3a 4.17 .
7 Ni 6c 14 Ge 3a 5.80 .
7 Ni 6c 15 Ge 3a 13.66 .
8 Ni 6c 9 Ni 6c 13.63 .
8 Ni 6c 10 Ni 6c 13.65 .
8 Ni 6c 11 Ni 6c 11.65 .
8 Ni 6c 12 Ni 6c 9.81 .
8 Ni 6c 13 Ge 3a 2.45 .
8 Ni 6c 14 Ge 3a 7.91 .
8 Ni 6c 15 Ge 3a 11.62 .
9 Ni 6c 10 Ni 6c 2.48 .
9 Ni 6c 11 Ni 6c 4.17 .
9 Ni 6c 12 Ni 6c 5.84 .
9 Ni 6c 13 Ge 3a 11.62 .
9 Ni 6c 14 Ge 3a 7.91 .
9 Ni 6c 15 Ge 3a 2.45 .
10 Ni 6c 11 Ni 6c 2.45 .
10 Ni 6c 12 Ni 6c 4.17 .
10 Ni 6c 13 Ge 3a 13.66 .
10 Ni 6c 14 Ge 3a 5.80 .
10 Ni 6c 15 Ge 3a 4.17 .
11 Ni 6c 12 Ni 6c 2.48 .
11 Ni 6c 13 Ge 3a 13.66 .
11 Ni 6c 14 Ge 3a 4.17 .
11 Ni 6c 15 Ge 3a 5.80 .
12 Ni 6c 13 Ge 3a 11.62 .
12 Ni 6c 14 Ge 3a 2.45 .
12 Ni 6c 15 Ge 3a 7.91 .
13 Ge 3a 14 Ge 3a 9.81 .
13 Ge 3a 15 Ge 3a 9.81 .
14 Ge 3a 15 Ge 3a 9.81 .
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) = (28, 28, 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-1220076
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