Material:

YNiGe

ID:

MMD-3134

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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

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)

6.9147

b (Å)

4.2468

c (Å)

7.2267

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

212.216

Density (g/cm3)

6.893

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-804.0 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: 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 4c 0.250000 0.010414 0.795022 -0.00 . .
2 Y 4c 0.250000 0.510414 0.704978 -0.00 . .
3 Y 4c 0.750000 0.989586 0.204978 -0.00 . .
4 Y 4c 0.750000 0.489586 0.295022 -0.00 . .
5 Ni 4c 0.250000 0.818336 0.423518 0.00 . .
6 Ni 4c 0.250000 0.318336 0.076482 0.00 . .
7 Ni 4c 0.750000 0.181664 0.576482 0.00 . .
8 Ni 4c 0.750000 0.681664 0.923518 0.00 . .
9 Ge 4c 0.250000 0.198707 0.406218 0.00 . .
10 Ge 4c 0.250000 0.698707 0.093782 0.00 . .
11 Ge 4c 0.750000 0.801293 0.593782 0.00 . .
12 Ge 4c 0.750000 0.301293 0.906218 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 4c 2 Y 4c 2.22 .
1 Y 4c 3 Y 4c 4.55 .
1 Y 4c 4 Y 4c 5.40 .
1 Y 4c 5 Ni 4c 2.81 .
1 Y 4c 6 Ni 4c 2.42 .
1 Y 4c 7 Ni 4c 3.87 .
1 Y 4c 8 Ni 4c 3.84 .
1 Y 4c 9 Ge 4c 2.92 .
1 Y 4c 10 Ge 4c 2.53 .
1 Y 4c 11 Ge 4c 3.85 .
1 Y 4c 12 Ge 4c 3.76 .
2 Y 4c 3 Y 4c 5.40 .
2 Y 4c 4 Y 4c 4.55 .
2 Y 4c 5 Ni 4c 2.42 .
2 Y 4c 6 Ni 4c 2.81 .
2 Y 4c 7 Ni 4c 3.84 .
2 Y 4c 8 Ni 4c 3.87 .
2 Y 4c 9 Ge 4c 2.53 .
2 Y 4c 10 Ge 4c 2.92 .
2 Y 4c 11 Ge 4c 3.76 .
2 Y 4c 12 Ge 4c 3.85 .
3 Y 4c 4 Y 4c 2.22 .
3 Y 4c 5 Ni 4c 3.87 .
3 Y 4c 6 Ni 4c 3.84 .
3 Y 4c 7 Ni 4c 2.81 .
3 Y 4c 8 Ni 4c 2.42 .
3 Y 4c 9 Ge 4c 3.85 .
3 Y 4c 10 Ge 4c 3.76 .
3 Y 4c 11 Ge 4c 2.92 .
3 Y 4c 12 Ge 4c 2.53 .
4 Y 4c 5 Ni 4c 3.84 .
4 Y 4c 6 Ni 4c 3.87 .
4 Y 4c 7 Ni 4c 2.42 .
4 Y 4c 8 Ni 4c 2.81 .
4 Y 4c 9 Ge 4c 3.76 .
4 Y 4c 10 Ge 4c 3.85 .
4 Y 4c 11 Ge 4c 2.53 .
4 Y 4c 12 Ge 4c 2.92 .
5 Ni 4c 6 Ni 4c 3.29 .
5 Ni 4c 7 Ni 4c 3.94 .
5 Ni 4c 8 Ni 4c 5.03 .
5 Ni 4c 9 Ge 4c 1.62 .
5 Ni 4c 10 Ge 4c 2.44 .
5 Ni 4c 11 Ge 4c 3.67 .
5 Ni 4c 12 Ge 4c 5.32 .
6 Ni 4c 7 Ni 4c 5.03 .
6 Ni 4c 8 Ni 4c 3.94 .
6 Ni 4c 9 Ge 4c 2.44 .
6 Ni 4c 10 Ge 4c 1.62 .
6 Ni 4c 11 Ge 4c 5.32 .
6 Ni 4c 12 Ge 4c 3.67 .
7 Ni 4c 8 Ni 4c 3.29 .
7 Ni 4c 9 Ge 4c 3.67 .
7 Ni 4c 10 Ge 4c 5.32 .
7 Ni 4c 11 Ge 4c 1.62 .
7 Ni 4c 12 Ge 4c 2.44 .
8 Ni 4c 9 Ge 4c 5.32 .
8 Ni 4c 10 Ge 4c 3.67 .
8 Ni 4c 11 Ge 4c 2.44 .
8 Ni 4c 12 Ge 4c 1.62 .
9 Ge 4c 10 Ge 4c 3.10 .
9 Ge 4c 11 Ge 4c 4.08 .
9 Ge 4c 12 Ge 4c 5.02 .
10 Ge 4c 11 Ge 4c 5.02 .
10 Ge 4c 12 Ge 4c 4.08 .
11 Ge 4c 12 Ge 4c 3.10 .
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-1103655
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