Material:

YNiGe

ID:

MMD-3226

Explore database:

Compounds with the same formula: YNiGe (2 entries found)
Compounds with the same elements: Y-Ni-Ge (7 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

YNiGe

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)

10.2587

b (Å)

4.1383

c (Å)

6.8751

α (deg.)

90.000

β (deg.)

131.915

γ (deg.)

90.000

Volume (Å3)

217.195

Density (g/cm3)

6.735

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-725.4 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: YNiGe

2 entries found

Compounds with the same elements: Y-Ni-Ge

7 entries found

Binary compounds in Y-Ni system

11 entries found

Binary compounds in Y-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 Y 4i 0.549699 0.000000 0.308378 -0.00 . .
2 Y 4i 0.450301 0.000000 0.691622 -0.00 . .
3 Y 4i 0.049699 0.500000 0.308378 -0.00 . .
4 Y 4i 0.950301 0.500000 0.691622 -0.00 . .
5 Ni 4i 0.670647 0.500000 0.726311 0.00 . .
6 Ni 4i 0.329353 0.500000 0.273689 0.00 . .
7 Ni 4i 0.170647 0.000000 0.726311 0.00 . .
8 Ni 4i 0.829353 0.000000 0.273689 0.00 . .
9 Ge 4i 0.827981 0.000000 0.892485 0.00 . .
10 Ge 4i 0.172019 0.000000 0.107515 0.00 . .
11 Ge 4i 0.327981 0.500000 0.892485 0.00 . .
12 Ge 4i 0.672019 0.500000 0.107515 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 Y 4i 2 Y 4i 3.40 .
1 Y 4i 3 Y 4i 5.53 .
1 Y 4i 4 Y 4i 3.69 .
1 Y 4i 5 Ni 4i 3.05 .
1 Y 4i 6 Ni 4i 2.95 .
1 Y 4i 7 Ni 4i 3.22 .
1 Y 4i 8 Ni 4i 3.03 .
1 Y 4i 9 Ge 4i 2.99 .
1 Y 4i 10 Ge 4i 3.13 .
1 Y 4i 11 Ge 4i 2.99 .
1 Y 4i 12 Ge 4i 3.17 .
2 Y 4i 3 Y 4i 3.69 .
2 Y 4i 4 Y 4i 5.53 .
2 Y 4i 5 Ni 4i 2.95 .
2 Y 4i 6 Ni 4i 3.05 .
2 Y 4i 7 Ni 4i 3.03 .
2 Y 4i 8 Ni 4i 3.22 .
2 Y 4i 9 Ge 4i 3.13 .
2 Y 4i 10 Ge 4i 2.99 .
2 Y 4i 11 Ge 4i 3.17 .
2 Y 4i 12 Ge 4i 2.99 .
3 Y 4i 4 Y 4i 3.40 .
3 Y 4i 5 Ni 4i 3.22 .
3 Y 4i 6 Ni 4i 3.03 .
3 Y 4i 7 Ni 4i 3.05 .
3 Y 4i 8 Ni 4i 2.95 .
3 Y 4i 9 Ge 4i 2.99 .
3 Y 4i 10 Ge 4i 3.17 .
3 Y 4i 11 Ge 4i 2.99 .
3 Y 4i 12 Ge 4i 3.13 .
4 Y 4i 5 Ni 4i 3.03 .
4 Y 4i 6 Ni 4i 3.22 .
4 Y 4i 7 Ni 4i 2.95 .
4 Y 4i 8 Ni 4i 3.05 .
4 Y 4i 9 Ge 4i 3.17 .
4 Y 4i 10 Ge 4i 2.99 .
4 Y 4i 11 Ge 4i 3.13 .
4 Y 4i 12 Ge 4i 2.99 .
5 Ni 4i 6 Ni 4i 2.72 .
5 Ni 4i 7 Ni 4i 5.53 .
5 Ni 4i 8 Ni 4i 3.59 .
5 Ni 4i 9 Ge 4i 2.39 .
5 Ni 4i 10 Ge 4i 4.41 .
5 Ni 4i 11 Ge 4i 4.28 .
5 Ni 4i 12 Ge 4i 2.61 .
6 Ni 4i 7 Ni 4i 3.59 .
6 Ni 4i 8 Ni 4i 5.53 .
6 Ni 4i 9 Ge 4i 4.41 .
6 Ni 4i 10 Ge 4i 2.39 .
6 Ni 4i 11 Ge 4i 2.61 .
6 Ni 4i 12 Ge 4i 4.28 .
7 Ni 4i 8 Ni 4i 2.72 .
7 Ni 4i 9 Ge 4i 4.28 .
7 Ni 4i 10 Ge 4i 2.61 .
7 Ni 4i 11 Ge 4i 2.39 .
7 Ni 4i 12 Ge 4i 4.41 .
8 Ni 4i 9 Ge 4i 2.61 .
8 Ni 4i 10 Ge 4i 4.28 .
8 Ni 4i 11 Ge 4i 4.41 .
8 Ni 4i 12 Ge 4i 2.39 .
9 Ge 4i 10 Ge 4i 2.77 .
9 Ge 4i 11 Ge 4i 5.53 .
9 Ge 4i 12 Ge 4i 3.49 .
10 Ge 4i 11 Ge 4i 3.49 .
10 Ge 4i 12 Ge 4i 5.53 .
11 Ge 4i 12 Ge 4i 2.77 .
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-1215976
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