Material:

ZrNiGe

ID:

MMD-3128

Explore database:

Compounds with the same formula: ZrNiGe (2 entries found)
Compounds with the same elements: Zr-Ni-Ge (3 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

ZrNiGe

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)

6.5950

b (Å)

3.8917

c (Å)

7.4533

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

191.294

Density (g/cm3)

7.728

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-793.3 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: ZrNiGe

2 entries found

Compounds with the same elements: Zr-Ni-Ge

3 entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Zr-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 Zr 4c 0.250000 0.019851 0.811509 -0.00 . .
2 Zr 4c 0.250000 0.519851 0.688491 -0.00 . .
3 Zr 4c 0.750000 0.980149 0.188491 -0.00 . .
4 Zr 4c 0.750000 0.480149 0.311509 -0.00 . .
5 Ni 4c 0.250000 0.139969 0.439469 0.00 . .
6 Ni 4c 0.250000 0.639969 0.060531 0.00 . .
7 Ni 4c 0.750000 0.860031 0.560531 0.00 . .
8 Ni 4c 0.750000 0.360031 0.939469 0.00 . .
9 Ge 4c 0.250000 0.767618 0.383053 0.00 . .
10 Ge 4c 0.250000 0.267618 0.116947 0.00 . .
11 Ge 4c 0.750000 0.232382 0.616947 0.00 . .
12 Ge 4c 0.750000 0.732382 0.883053 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 Zr 4c 2 Zr 4c 2.15 .
1 Zr 4c 3 Zr 4c 4.33 .
1 Zr 4c 4 Zr 4c 5.29 .
1 Zr 4c 5 Ni 4c 2.81 .
1 Zr 4c 6 Ni 4c 2.37 .
1 Zr 4c 7 Ni 4c 3.84 .
1 Zr 4c 8 Ni 4c 3.68 .
1 Zr 4c 9 Ge 4c 3.34 .
1 Zr 4c 10 Ge 4c 2.47 .
1 Zr 4c 11 Ge 4c 3.70 .
1 Zr 4c 12 Ge 4c 3.52 .
2 Zr 4c 3 Zr 4c 5.29 .
2 Zr 4c 4 Zr 4c 4.33 .
2 Zr 4c 5 Ni 4c 2.37 .
2 Zr 4c 6 Ni 4c 2.81 .
2 Zr 4c 7 Ni 4c 3.68 .
2 Zr 4c 8 Ni 4c 3.84 .
2 Zr 4c 9 Ge 4c 2.47 .
2 Zr 4c 10 Ge 4c 3.34 .
2 Zr 4c 11 Ge 4c 3.52 .
2 Zr 4c 12 Ge 4c 3.70 .
3 Zr 4c 4 Zr 4c 2.15 .
3 Zr 4c 5 Ni 4c 3.84 .
3 Zr 4c 6 Ni 4c 3.68 .
3 Zr 4c 7 Ni 4c 2.81 .
3 Zr 4c 8 Ni 4c 2.37 .
3 Zr 4c 9 Ge 4c 3.70 .
3 Zr 4c 10 Ge 4c 3.52 .
3 Zr 4c 11 Ge 4c 3.34 .
3 Zr 4c 12 Ge 4c 2.47 .
4 Zr 4c 5 Ni 4c 3.68 .
4 Zr 4c 6 Ni 4c 3.84 .
4 Zr 4c 7 Ni 4c 2.37 .
4 Zr 4c 8 Ni 4c 2.81 .
4 Zr 4c 9 Ge 4c 3.52 .
4 Zr 4c 10 Ge 4c 3.70 .
4 Zr 4c 11 Ge 4c 2.47 .
4 Zr 4c 12 Ge 4c 3.34 .
5 Ni 4c 6 Ni 4c 3.43 .
5 Ni 4c 7 Ni 4c 3.59 .
5 Ni 4c 8 Ni 4c 5.05 .
5 Ni 4c 9 Ge 4c 1.51 .
5 Ni 4c 10 Ge 4c 2.45 .
5 Ni 4c 11 Ge 4c 3.57 .
5 Ni 4c 12 Ge 4c 4.93 .
6 Ni 4c 7 Ni 4c 5.05 .
6 Ni 4c 8 Ni 4c 3.59 .
6 Ni 4c 9 Ge 4c 2.45 .
6 Ni 4c 10 Ge 4c 1.51 .
6 Ni 4c 11 Ge 4c 4.93 .
6 Ni 4c 12 Ge 4c 3.57 .
7 Ni 4c 8 Ni 4c 3.43 .
7 Ni 4c 9 Ge 4c 3.57 .
7 Ni 4c 10 Ge 4c 4.93 .
7 Ni 4c 11 Ge 4c 1.51 .
7 Ni 4c 12 Ge 4c 2.45 .
8 Ni 4c 9 Ge 4c 4.93 .
8 Ni 4c 10 Ge 4c 3.57 .
8 Ni 4c 11 Ge 4c 2.45 .
8 Ni 4c 12 Ge 4c 1.51 .
9 Ge 4c 10 Ge 4c 2.78 .
9 Ge 4c 11 Ge 4c 4.15 .
9 Ge 4c 12 Ge 4c 4.98 .
10 Ge 4c 11 Ge 4c 4.98 .
10 Ge 4c 12 Ge 4c 4.15 .
11 Ge 4c 12 Ge 4c 2.78 .
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-1102687
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