Material:

Ni7Ge4

ID:

MMD-1521

Explore database:

Compounds with the same formula: Ni7Ge4 (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

hexagonal

Space group number

187

Hermann-Mauguin

P-6m2

Hall

P -6 2

Point group

-6m2

Structure data:

Normalized formula

Ni7Ge4

The number of formula units per unit cell

1

The total number of atoms per unit cell

11

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

3.9694

b (Å)

3.9694

c (Å)

10.0302

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

136.866

Density (g/cm3)

8.510

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-251.5 meV/atom

Formation energy above hull

45.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ni7Ge4

1 entry found

Compounds with the same elements: Ni-Ge

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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 0.372837 -0.00 . .
2 Ni 2g 0.000000 0.000000 0.879148 -0.00 . .
3 Ni 2g 0.000000 0.000000 0.120852 -0.00 . .
4 Ni 2g 0.000000 0.000000 0.627163 -0.00 . .
5 Ni 1f 0.666667 0.333333 0.500000 -0.00 . .
6 Ni 2h 0.333333 0.666667 0.245492 -0.00 . .
7 Ni 2h 0.333333 0.666667 0.754508 -0.00 . .
8 Ge 2i 0.666667 0.333333 0.243461 -0.00 . .
9 Ge 2i 0.666667 0.333333 0.756539 -0.00 . .
10 Ge 1c 0.333333 0.666667 0.000000 0.00 . .
11 Ge 1d 0.333333 0.666667 0.500000 -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 2g 2 Ni 2g 4.95 .
1 Ni 2g 3 Ni 2g 2.53 .
1 Ni 2g 4 Ni 2g 2.55 .
1 Ni 2g 5 Ni 1f 2.62 .
1 Ni 2g 6 Ni 2h 2.62 .
1 Ni 2g 7 Ni 2h 4.46 .
1 Ni 2g 8 Ge 2i 2.63 .
1 Ni 2g 9 Ge 2i 4.48 .
1 Ni 2g 10 Ge 1c 4.39 .
1 Ni 2g 11 Ge 1d 2.62 .
2 Ni 2g 3 Ni 2g 2.42 .
2 Ni 2g 4 Ni 2g 2.53 .
2 Ni 2g 5 Ni 1f 4.44 .
2 Ni 2g 6 Ni 2h 4.33 .
2 Ni 2g 7 Ni 2h 2.61 .
2 Ni 2g 8 Ge 2i 4.31 .
2 Ni 2g 9 Ge 2i 2.60 .
2 Ni 2g 10 Ge 1c 2.59 .
2 Ni 2g 11 Ge 1d 4.44 .
3 Ni 2g 4 Ni 2g 4.95 .
3 Ni 2g 5 Ni 1f 4.44 .
3 Ni 2g 6 Ni 2h 2.61 .
3 Ni 2g 7 Ni 2h 4.33 .
3 Ni 2g 8 Ge 2i 2.60 .
3 Ni 2g 9 Ge 2i 4.31 .
3 Ni 2g 10 Ge 1c 2.59 .
3 Ni 2g 11 Ge 1d 4.44 .
4 Ni 2g 5 Ni 1f 2.62 .
4 Ni 2g 6 Ni 2h 4.46 .
4 Ni 2g 7 Ni 2h 2.62 .
4 Ni 2g 8 Ge 2i 4.48 .
4 Ni 2g 9 Ge 2i 2.63 .
4 Ni 2g 10 Ge 1c 4.39 .
4 Ni 2g 11 Ge 1d 2.62 .
5 Ni 1f 6 Ni 2h 3.43 .
5 Ni 1f 7 Ni 2h 3.43 .
5 Ni 1f 8 Ge 2i 2.57 .
5 Ni 1f 9 Ge 2i 2.57 .
5 Ni 1f 10 Ge 1c 5.51 .
5 Ni 1f 11 Ge 1d 2.29 .
6 Ni 2h 7 Ni 2h 4.92 .
6 Ni 2h 8 Ge 2i 2.29 .
6 Ni 2h 9 Ge 2i 5.41 .
6 Ni 2h 10 Ge 1c 2.46 .
6 Ni 2h 11 Ge 1d 2.55 .
7 Ni 2h 8 Ge 2i 5.41 .
7 Ni 2h 9 Ge 2i 2.29 .
7 Ni 2h 10 Ge 1c 2.46 .
7 Ni 2h 11 Ge 1d 2.55 .
8 Ge 2i 9 Ge 2i 4.88 .
8 Ge 2i 10 Ge 1c 3.35 .
8 Ge 2i 11 Ge 1d 3.45 .
9 Ge 2i 10 Ge 1c 3.35 .
9 Ge 2i 11 Ge 1d 3.45 .
10 Ge 1c 11 Ge 1d 5.02 .
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-1219818
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