Material:

Ni2Ge

ID:

MMD-1552

Explore database:

Compounds with the same formula: Ni2Ge (2 entries 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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Ni2Ge

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.1100

b (Å)

3.8391

c (Å)

7.2728

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

142.679

Density (g/cm3)

8.846

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-287.7 meV/atom

Formation energy above hull

4.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ni2Ge

2 entries 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 4c 0.750000 0.172790 0.439923 0.00 . .
2 Ni 4c 0.250000 0.827210 0.560077 0.00 . .
3 Ni 4c 0.750000 0.672790 0.060077 0.00 . .
4 Ni 4c 0.250000 0.327210 0.939923 0.00 . .
5 Ni 4c 0.750000 0.544374 0.708889 0.00 . .
6 Ni 4c 0.250000 0.455626 0.291111 0.00 . .
7 Ni 4c 0.750000 0.044374 0.791111 0.00 . .
8 Ni 4c 0.250000 0.955626 0.208889 0.00 . .
9 Ge 4c 0.750000 0.209742 0.113002 0.00 . .
10 Ge 4c 0.250000 0.790258 0.886998 0.00 . .
11 Ge 4c 0.750000 0.709742 0.386998 0.00 . .
12 Ge 4c 0.250000 0.290258 0.613002 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 4c 2 Ni 4c 3.01 .
1 Ni 4c 3 Ni 4c 3.36 .
1 Ni 4c 4 Ni 4c 4.48 .
1 Ni 4c 5 Ni 4c 2.42 .
1 Ni 4c 6 Ni 4c 2.98 .
1 Ni 4c 7 Ni 4c 2.60 .
1 Ni 4c 8 Ni 4c 3.17 .
1 Ni 4c 9 Ge 4c 2.38 .
1 Ni 4c 10 Ge 4c 4.39 .
1 Ni 4c 11 Ge 4c 1.82 .
1 Ni 4c 12 Ge 4c 2.88 .
2 Ni 4c 3 Ni 4c 4.48 .
2 Ni 4c 4 Ni 4c 3.36 .
2 Ni 4c 5 Ni 4c 2.98 .
2 Ni 4c 6 Ni 4c 2.42 .
2 Ni 4c 7 Ni 4c 3.17 .
2 Ni 4c 8 Ni 4c 2.60 .
2 Ni 4c 9 Ge 4c 4.39 .
2 Ni 4c 10 Ge 4c 2.38 .
2 Ni 4c 11 Ge 4c 2.88 .
2 Ni 4c 12 Ge 4c 1.82 .
3 Ni 4c 4 Ni 4c 3.01 .
3 Ni 4c 5 Ni 4c 2.60 .
3 Ni 4c 6 Ni 4c 3.17 .
3 Ni 4c 7 Ni 4c 2.42 .
3 Ni 4c 8 Ni 4c 2.98 .
3 Ni 4c 9 Ge 4c 1.82 .
3 Ni 4c 10 Ge 4c 2.88 .
3 Ni 4c 11 Ge 4c 2.38 .
3 Ni 4c 12 Ge 4c 4.39 .
4 Ni 4c 5 Ni 4c 3.17 .
4 Ni 4c 6 Ni 4c 2.60 .
4 Ni 4c 7 Ni 4c 2.98 .
4 Ni 4c 8 Ni 4c 2.42 .
4 Ni 4c 9 Ge 4c 2.88 .
4 Ni 4c 10 Ge 4c 1.82 .
4 Ni 4c 11 Ge 4c 4.39 .
4 Ni 4c 12 Ge 4c 2.38 .
5 Ni 4c 6 Ni 4c 3.98 .
5 Ni 4c 7 Ni 4c 2.01 .
5 Ni 4c 8 Ni 4c 4.72 .
5 Ni 4c 9 Ge 4c 3.21 .
5 Ni 4c 10 Ge 4c 3.02 .
5 Ni 4c 11 Ge 4c 2.43 .
5 Ni 4c 12 Ge 4c 2.82 .
6 Ni 4c 7 Ni 4c 4.72 .
6 Ni 4c 8 Ni 4c 2.01 .
6 Ni 4c 9 Ge 4c 3.02 .
6 Ni 4c 10 Ge 4c 3.21 .
6 Ni 4c 11 Ge 4c 2.82 .
6 Ni 4c 12 Ge 4c 2.43 .
7 Ni 4c 8 Ni 4c 3.98 .
7 Ni 4c 9 Ge 4c 2.43 .
7 Ni 4c 10 Ge 4c 2.82 .
7 Ni 4c 11 Ge 4c 3.21 .
7 Ni 4c 12 Ge 4c 3.02 .
8 Ni 4c 9 Ge 4c 2.82 .
8 Ni 4c 10 Ge 4c 2.43 .
8 Ni 4c 11 Ge 4c 3.02 .
8 Ni 4c 12 Ge 4c 3.21 .
9 Ge 4c 10 Ge 4c 3.44 .
9 Ge 4c 11 Ge 4c 2.77 .
9 Ge 4c 12 Ge 4c 4.46 .
10 Ge 4c 11 Ge 4c 4.46 .
10 Ge 4c 12 Ge 4c 2.77 .
11 Ge 4c 12 Ge 4c 3.44 .
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-17383
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