Material:

Zn4Ni5Ge

ID:

MMD-3221

Explore database:

Compounds with the same formula: Zn4Ni5Ge (1 entry found)
Compounds with the same elements: Zn-Ni-Ge (6 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

Zn4Ni5Ge

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)

2.8943

b (Å)

2.8943

c (Å)

14.5708

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

122.058

Density (g/cm3)

8.540

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-214.9 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: Zn4Ni5Ge

1 entry found

Compounds with the same elements: Zn-Ni-Ge

6 entries found

Binary compounds in Zn-Ni system

10 entries found

Binary compounds in Zn-Ge system

No entries found

Binary compounds in Ni-Ge system

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 Zn 2g 0.000000 0.000000 0.202420 0.00 . .
2 Zn 2g 0.000000 0.000000 0.400255 -0.00 . .
3 Zn 2g 0.000000 0.000000 0.599745 -0.00 . .
4 Zn 2g 0.000000 0.000000 0.797580 0.00 . .
5 Ni 2h 0.500000 0.500000 0.097103 -0.00 . .
6 Ni 2h 0.500000 0.500000 0.300839 -0.00 . .
7 Ni 2h 0.500000 0.500000 0.500000 0.00 . .
8 Ni 2h 0.500000 0.500000 0.699161 -0.00 . .
9 Ni 1d 0.500000 0.500000 0.902897 -0.00 . .
10 Ge 1a 0.000000 0.000000 0.000000 -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 Zn 2g 2 Zn 2g 2.88 .
1 Zn 2g 3 Zn 2g 5.79 .
1 Zn 2g 4 Zn 2g 5.90 .
1 Zn 2g 5 Ni 2h 2.56 .
1 Zn 2g 6 Ni 2h 2.50 .
1 Zn 2g 7 Ni 2h 4.79 .
1 Zn 2g 8 Ni 2h 7.52 .
1 Zn 2g 9 Ni 1d 4.82 .
1 Zn 2g 10 Ge 1a 2.95 .
2 Zn 2g 3 Zn 2g 2.91 .
2 Zn 2g 4 Zn 2g 5.79 .
2 Zn 2g 5 Ni 2h 4.87 .
2 Zn 2g 6 Ni 2h 2.51 .
2 Zn 2g 7 Ni 2h 2.51 .
2 Zn 2g 8 Ni 2h 4.81 .
2 Zn 2g 9 Ni 1d 7.53 .
2 Zn 2g 10 Ge 1a 5.83 .
3 Zn 2g 4 Zn 2g 2.88 .
3 Zn 2g 5 Ni 2h 7.53 .
3 Zn 2g 6 Ni 2h 4.81 .
3 Zn 2g 7 Ni 2h 2.51 .
3 Zn 2g 8 Ni 2h 2.51 .
3 Zn 2g 9 Ni 1d 4.87 .
3 Zn 2g 10 Ge 1a 5.83 .
4 Zn 2g 5 Ni 2h 4.82 .
4 Zn 2g 6 Ni 2h 7.52 .
4 Zn 2g 7 Ni 2h 4.79 .
4 Zn 2g 8 Ni 2h 2.50 .
4 Zn 2g 9 Ni 1d 2.56 .
4 Zn 2g 10 Ge 1a 2.95 .
5 Ni 2h 6 Ni 2h 2.97 .
5 Ni 2h 7 Ni 2h 5.87 .
5 Ni 2h 8 Ni 2h 5.80 .
5 Ni 2h 9 Ni 1d 2.83 .
5 Ni 2h 10 Ge 1a 2.49 .
6 Ni 2h 7 Ni 2h 2.90 .
6 Ni 2h 8 Ni 2h 5.80 .
6 Ni 2h 9 Ni 1d 5.80 .
6 Ni 2h 10 Ge 1a 4.84 .
7 Ni 2h 8 Ni 2h 2.90 .
7 Ni 2h 9 Ni 1d 5.87 .
7 Ni 2h 10 Ge 1a 7.57 .
8 Ni 2h 9 Ni 1d 2.97 .
8 Ni 2h 10 Ge 1a 4.84 .
9 Ni 1d 10 Ge 1a 2.49 .
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-1215585
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