Material:

YNiGe3

ID:

MMD-3493

Explore database:

Compounds with the same formula: YNiGe3 (1 entry 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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

YNiGe3

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

4.1123

b (Å)

21.7029

c (Å)

4.0958

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

365.546

Density (g/cm3)

6.642

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-580.2 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: YNiGe3

1 entry 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 4j 0.500000 0.330752 0.500000 -0.00 . .
2 Y 4j 0.000000 0.169248 0.500000 -0.00 . .
3 Y 4j 0.000000 0.830752 0.500000 -0.00 . .
4 Y 4j 0.500000 0.669248 0.500000 -0.00 . .
5 Ni 4i 0.500000 0.110484 0.000000 0.00 . .
6 Ni 4i 0.000000 0.389516 0.000000 0.00 . .
7 Ni 4i 0.000000 0.610484 0.000000 0.00 . .
8 Ni 4i 0.500000 0.889516 0.000000 0.00 . .
9 Ge 4i 0.000000 0.057428 0.000000 0.00 . .
10 Ge 4i 0.500000 0.442572 0.000000 0.00 . .
11 Ge 4i 0.000000 0.283389 0.000000 -0.00 . .
12 Ge 4i 0.500000 0.216611 0.000000 -0.00 . .
13 Ge 4i 0.000000 0.442744 0.500000 0.00 . .
14 Ge 4i 0.500000 0.057256 0.500000 0.00 . .
15 Ge 4i 0.500000 0.557428 0.000000 0.00 . .
16 Ge 4i 0.000000 0.942572 0.000000 0.00 . .
17 Ge 4j 0.500000 0.783389 0.000000 -0.00 . .
18 Ge 4j 0.000000 0.716611 0.000000 -0.00 . .
19 Ge 4j 0.500000 0.942744 0.500000 0.00 . .
20 Ge 4j 0.000000 0.557256 0.500000 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 4j 2 Y 4j 4.06 .
1 Y 4j 3 Y 4j 11.04 .
1 Y 4j 4 Y 4j 7.35 .
1 Y 4j 5 Ni 4i 5.20 .
1 Y 4j 6 Ni 4i 3.17 .
1 Y 4j 7 Ni 4i 6.73 .
1 Y 4j 8 Ni 4i 9.79 .
1 Y 4j 9 Ge 4i 6.60 .
1 Y 4j 10 Ge 4i 3.18 .
1 Y 4j 11 Ge 4i 3.08 .
1 Y 4j 12 Ge 4i 3.21 .
1 Y 4j 13 Ge 4i 3.18 .
1 Y 4j 14 Ge 4i 5.94 .
1 Y 4j 15 Ge 4i 5.33 .
1 Y 4j 16 Ge 4i 8.91 .
1 Y 4j 17 Ge 4j 10.03 .
1 Y 4j 18 Ge 4j 8.86 .
1 Y 4j 19 Ge 4j 8.42 .
1 Y 4j 20 Ge 4j 5.33 .
2 Y 4j 3 Y 4j 7.35 .
2 Y 4j 4 Y 4j 11.04 .
2 Y 4j 5 Ni 4i 3.17 .
2 Y 4j 6 Ni 4i 5.20 .
2 Y 4j 7 Ni 4i 9.79 .
2 Y 4j 8 Ni 4i 6.73 .
2 Y 4j 9 Ge 4i 3.18 .
2 Y 4j 10 Ge 4i 6.60 .
2 Y 4j 11 Ge 4i 3.21 .
2 Y 4j 12 Ge 4i 3.08 .
2 Y 4j 13 Ge 4i 5.94 .
2 Y 4j 14 Ge 4i 3.18 .
2 Y 4j 15 Ge 4i 8.91 .
2 Y 4j 16 Ge 4i 5.33 .
2 Y 4j 17 Ge 4j 8.86 .
2 Y 4j 18 Ge 4j 10.03 .
2 Y 4j 19 Ge 4j 5.33 .
2 Y 4j 20 Ge 4j 8.42 .
3 Y 4j 4 Y 4j 4.06 .
3 Y 4j 5 Ni 4i 6.73 .
3 Y 4j 6 Ni 4i 9.79 .
3 Y 4j 7 Ni 4i 5.20 .
3 Y 4j 8 Ni 4i 3.17 .
3 Y 4j 9 Ge 4i 5.33 .
3 Y 4j 10 Ge 4i 8.91 .
3 Y 4j 11 Ge 4i 10.03 .
3 Y 4j 12 Ge 4i 8.86 .
3 Y 4j 13 Ge 4i 8.42 .
3 Y 4j 14 Ge 4i 5.33 .
3 Y 4j 15 Ge 4i 6.60 .
3 Y 4j 16 Ge 4i 3.18 .
3 Y 4j 17 Ge 4j 3.08 .
3 Y 4j 18 Ge 4j 3.21 .
3 Y 4j 19 Ge 4j 3.18 .
3 Y 4j 20 Ge 4j 5.94 .
4 Y 4j 5 Ni 4i 9.79 .
4 Y 4j 6 Ni 4i 6.73 .
4 Y 4j 7 Ni 4i 3.17 .
4 Y 4j 8 Ni 4i 5.20 .
4 Y 4j 9 Ge 4i 8.91 .
4 Y 4j 10 Ge 4i 5.33 .
4 Y 4j 11 Ge 4i 8.86 .
4 Y 4j 12 Ge 4i 10.03 .
4 Y 4j 13 Ge 4i 5.33 .
4 Y 4j 14 Ge 4i 8.42 .
4 Y 4j 15 Ge 4i 3.18 .
4 Y 4j 16 Ge 4i 6.60 .
4 Y 4j 17 Ge 4j 3.21 .
4 Y 4j 18 Ge 4j 3.08 .
4 Y 4j 19 Ge 4j 5.94 .
4 Y 4j 20 Ge 4j 3.18 .
5 Ni 4i 6 Ni 4i 6.40 .
5 Ni 4i 7 Ni 4i 11.04 .
5 Ni 4i 8 Ni 4i 4.80 .
5 Ni 4i 9 Ge 4i 2.36 .
5 Ni 4i 10 Ge 4i 7.21 .
5 Ni 4i 11 Ge 4i 4.28 .
5 Ni 4i 12 Ge 4i 2.30 .
5 Ni 4i 13 Ge 4i 7.77 .
5 Ni 4i 14 Ge 4i 2.35 .
5 Ni 4i 15 Ge 4i 9.70 .
5 Ni 4i 16 Ge 4i 4.18 .
5 Ni 4i 17 Ge 4j 7.10 .
5 Ni 4i 18 Ge 4j 8.79 .
5 Ni 4i 19 Ge 4j 4.18 .
5 Ni 4i 20 Ge 4j 10.12 .
6 Ni 4i 7 Ni 4i 4.80 .
6 Ni 4i 8 Ni 4i 11.04 .
6 Ni 4i 9 Ge 4i 7.21 .
6 Ni 4i 10 Ge 4i 2.36 .
6 Ni 4i 11 Ge 4i 2.30 .
6 Ni 4i 12 Ge 4i 4.28 .
6 Ni 4i 13 Ge 4i 2.35 .
6 Ni 4i 14 Ge 4i 7.77 .
6 Ni 4i 15 Ge 4i 4.18 .
6 Ni 4i 16 Ge 4i 9.70 .
6 Ni 4i 17 Ge 4j 8.79 .
6 Ni 4i 18 Ge 4j 7.10 .
6 Ni 4i 19 Ge 4j 10.12 .
6 Ni 4i 20 Ge 4j 4.18 .
7 Ni 4i 8 Ni 4i 6.40 .
7 Ni 4i 9 Ge 4i 9.70 .
7 Ni 4i 10 Ge 4i 4.18 .
7 Ni 4i 11 Ge 4i 7.10 .
7 Ni 4i 12 Ge 4i 8.79 .
7 Ni 4i 13 Ge 4i 4.18 .
7 Ni 4i 14 Ge 4i 10.12 .
7 Ni 4i 15 Ge 4i 2.36 .
7 Ni 4i 16 Ge 4i 7.21 .
7 Ni 4i 17 Ge 4j 4.28 .
7 Ni 4i 18 Ge 4j 2.30 .
7 Ni 4i 19 Ge 4j 7.77 .
7 Ni 4i 20 Ge 4j 2.35 .
8 Ni 4i 9 Ge 4i 4.18 .
8 Ni 4i 10 Ge 4i 9.70 .
8 Ni 4i 11 Ge 4i 8.79 .
8 Ni 4i 12 Ge 4i 7.10 .
8 Ni 4i 13 Ge 4i 10.12 .
8 Ni 4i 14 Ge 4i 4.18 .
8 Ni 4i 15 Ge 4i 7.21 .
8 Ni 4i 16 Ge 4i 2.36 .
8 Ni 4i 17 Ge 4j 2.30 .
8 Ni 4i 18 Ge 4j 4.28 .
8 Ni 4i 19 Ge 4j 2.35 .
8 Ni 4i 20 Ge 4j 7.77 .
9 Ge 4i 10 Ge 4i 8.61 .
9 Ge 4i 11 Ge 4i 4.90 .
9 Ge 4i 12 Ge 4i 4.02 .
9 Ge 4i 13 Ge 4i 8.61 .
9 Ge 4i 14 Ge 4i 2.90 .
9 Ge 4i 15 Ge 4i 11.04 .
9 Ge 4i 16 Ge 4i 2.49 .
9 Ge 4i 17 Ge 4j 6.29 .
9 Ge 4i 18 Ge 4j 7.40 .
9 Ge 4i 19 Ge 4j 3.82 .
9 Ge 4i 20 Ge 4j 11.04 .
10 Ge 4i 11 Ge 4i 4.02 .
10 Ge 4i 12 Ge 4i 4.90 .
10 Ge 4i 13 Ge 4i 2.90 .
10 Ge 4i 14 Ge 4i 8.61 .
10 Ge 4i 15 Ge 4i 2.49 .
10 Ge 4i 16 Ge 4i 11.04 .
10 Ge 4i 17 Ge 4j 7.40 .
10 Ge 4i 18 Ge 4j 6.29 .
10 Ge 4i 19 Ge 4j 11.04 .
10 Ge 4i 20 Ge 4j 3.82 .
11 Ge 4i 12 Ge 4i 2.52 .
11 Ge 4i 13 Ge 4i 4.02 .
11 Ge 4i 14 Ge 4i 5.70 .
11 Ge 4i 15 Ge 4i 6.29 .
11 Ge 4i 16 Ge 4i 7.40 .
11 Ge 4i 17 Ge 4j 11.04 .
11 Ge 4i 18 Ge 4j 9.40 .
11 Ge 4i 19 Ge 4j 7.94 .
11 Ge 4i 20 Ge 4j 6.29 .
12 Ge 4i 13 Ge 4i 5.70 .
12 Ge 4i 14 Ge 4i 4.02 .
12 Ge 4i 15 Ge 4i 7.40 .
12 Ge 4i 16 Ge 4i 6.29 .
12 Ge 4i 17 Ge 4j 9.40 .
12 Ge 4i 18 Ge 4j 11.04 .
12 Ge 4i 19 Ge 4j 6.29 .
12 Ge 4i 20 Ge 4j 7.94 .
13 Ge 4i 14 Ge 4i 8.62 .
13 Ge 4i 15 Ge 4i 3.82 .
13 Ge 4i 16 Ge 4i 11.04 .
13 Ge 4i 17 Ge 4j 7.94 .
13 Ge 4i 18 Ge 4j 6.29 .
13 Ge 4i 19 Ge 4j 11.04 .
13 Ge 4i 20 Ge 4j 2.49 .
14 Ge 4i 15 Ge 4i 11.04 .
14 Ge 4i 16 Ge 4i 3.82 .
14 Ge 4i 17 Ge 4j 6.29 .
14 Ge 4i 18 Ge 4j 7.94 .
14 Ge 4i 19 Ge 4j 2.49 .
14 Ge 4i 20 Ge 4j 11.04 .
15 Ge 4i 16 Ge 4i 8.61 .
15 Ge 4i 17 Ge 4j 4.90 .
15 Ge 4i 18 Ge 4j 4.02 .
15 Ge 4i 19 Ge 4j 8.61 .
15 Ge 4i 20 Ge 4j 2.90 .
16 Ge 4i 17 Ge 4j 4.02 .
16 Ge 4i 18 Ge 4j 4.90 .
16 Ge 4i 19 Ge 4j 2.90 .
16 Ge 4i 20 Ge 4j 8.61 .
17 Ge 4j 18 Ge 4j 2.52 .
17 Ge 4j 19 Ge 4j 4.02 .
17 Ge 4j 20 Ge 4j 5.70 .
18 Ge 4j 19 Ge 4j 5.70 .
18 Ge 4j 20 Ge 4j 4.02 .
19 Ge 4j 20 Ge 4j 8.62 .
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-8467
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