Material:

Y3NiGe2

ID:

MMD-3194

Explore database:

Compounds with the same formula: Y3NiGe2 (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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Y3NiGe2

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

11.3862

b (Å)

4.1663

c (Å)

11.3284

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

537.400

Density (g/cm3)

5.818

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-819.4 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: Y3NiGe2

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

Ferromagnetic

Total magnetic moment

0.04 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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 0.373811 0.058396 0.00 . .
2 Y 4c 0.750000 0.626189 0.941604 0.00 . .
3 Y 4c 0.750000 0.873811 0.441604 0.00 . .
4 Y 4c 0.250000 0.126189 0.558396 0.00 . .
5 Y 4c 0.250000 0.696257 0.215829 0.00 . .
6 Y 4c 0.750000 0.303743 0.784171 0.00 . .
7 Y 4c 0.750000 0.196257 0.284171 0.00 . .
8 Y 4c 0.250000 0.803743 0.715829 0.00 . .
9 Y 4c 0.250000 0.440756 0.382291 0.00 . .
10 Y 4c 0.750000 0.559244 0.617709 0.00 . .
11 Y 4c 0.750000 0.940756 0.117709 0.00 . .
12 Y 4c 0.250000 0.059244 0.882291 0.00 . .
13 Ni 4c 0.250000 0.133583 0.130891 0.00 . .
14 Ni 4c 0.750000 0.866417 0.869109 0.00 . .
15 Ni 4c 0.750000 0.633583 0.369109 0.00 . .
16 Ni 4c 0.250000 0.366417 0.630891 0.00 . .
17 Ge 4c 0.250000 0.687365 0.478348 0.00 . .
18 Ge 4c 0.750000 0.312635 0.521652 0.00 . .
19 Ge 4c 0.750000 0.187365 0.021652 0.00 . .
20 Ge 4c 0.250000 0.812635 0.978348 0.00 . .
21 Ge 4c 0.250000 0.003373 0.306089 -0.00 . .
22 Ge 4c 0.750000 0.996627 0.693911 -0.00 . .
23 Ge 4c 0.750000 0.503373 0.193911 -0.00 . .
24 Ge 4c 0.250000 0.496627 0.806089 -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 5.94 .
1 Y 4c 3 Y 4c 7.46 .
1 Y 4c 4 Y 4c 5.76 .
1 Y 4c 5 Y 4c 2.23 .
1 Y 4c 6 Y 4c 6.49 .
1 Y 4c 7 Y 4c 6.28 .
1 Y 4c 8 Y 4c 4.27 .
1 Y 4c 9 Y 4c 3.68 .
1 Y 4c 10 Y 4c 7.61 .
1 Y 4c 11 Y 4c 6.01 .
1 Y 4c 12 Y 4c 2.39 .
1 Y 4c 13 Ni 4c 1.29 .
1 Y 4c 14 Ni 4c 6.42 .
1 Y 4c 15 Ni 4c 6.78 .
1 Y 4c 16 Ni 4c 4.84 .
1 Y 4c 17 Ge 4c 4.93 .
1 Y 4c 18 Ge 4c 7.75 .
1 Y 4c 19 Ge 4c 5.76 .
1 Y 4c 20 Ge 4c 2.04 .
1 Y 4c 21 Ge 4c 3.20 .
1 Y 4c 22 Ge 4c 7.21 .
1 Y 4c 23 Ge 4c 5.92 .
1 Y 4c 24 Ge 4c 2.90 .
2 Y 4c 3 Y 4c 5.76 .
2 Y 4c 4 Y 4c 7.46 .
2 Y 4c 5 Y 4c 6.49 .
2 Y 4c 6 Y 4c 2.23 .
2 Y 4c 7 Y 4c 4.27 .
2 Y 4c 8 Y 4c 6.28 .
2 Y 4c 9 Y 4c 7.61 .
2 Y 4c 10 Y 4c 3.68 .
2 Y 4c 11 Y 4c 2.39 .
2 Y 4c 12 Y 4c 6.01 .
2 Y 4c 13 Ni 4c 6.42 .
2 Y 4c 14 Ni 4c 1.29 .
2 Y 4c 15 Ni 4c 4.84 .
2 Y 4c 16 Ni 4c 6.78 .
2 Y 4c 17 Ge 4c 7.75 .
2 Y 4c 18 Ge 4c 4.93 .
2 Y 4c 19 Ge 4c 2.04 .
2 Y 4c 20 Ge 4c 5.76 .
2 Y 4c 21 Ge 4c 7.21 .
2 Y 4c 22 Ge 4c 3.20 .
2 Y 4c 23 Ge 4c 2.90 .
2 Y 4c 24 Ge 4c 5.92 .
3 Y 4c 4 Y 4c 5.94 .
3 Y 4c 5 Y 4c 6.28 .
3 Y 4c 6 Y 4c 4.27 .
3 Y 4c 7 Y 4c 2.23 .
3 Y 4c 8 Y 4c 6.49 .
3 Y 4c 9 Y 4c 6.01 .
3 Y 4c 10 Y 4c 2.39 .
3 Y 4c 11 Y 4c 3.68 .
3 Y 4c 12 Y 4c 7.61 .
3 Y 4c 13 Ni 4c 6.78 .
3 Y 4c 14 Ni 4c 4.84 .
3 Y 4c 15 Ni 4c 1.29 .
3 Y 4c 16 Ni 4c 6.42 .
3 Y 4c 17 Ge 4c 5.76 .
3 Y 4c 18 Ge 4c 2.04 .
3 Y 4c 19 Ge 4c 4.93 .
3 Y 4c 20 Ge 4c 7.75 .
3 Y 4c 21 Ge 4c 5.92 .
3 Y 4c 22 Ge 4c 2.90 .
3 Y 4c 23 Ge 4c 3.20 .
3 Y 4c 24 Ge 4c 7.21 .
4 Y 4c 5 Y 4c 4.27 .
4 Y 4c 6 Y 4c 6.28 .
4 Y 4c 7 Y 4c 6.49 .
4 Y 4c 8 Y 4c 2.23 .
4 Y 4c 9 Y 4c 2.39 .
4 Y 4c 10 Y 4c 6.01 .
4 Y 4c 11 Y 4c 7.61 .
4 Y 4c 12 Y 4c 3.68 .
4 Y 4c 13 Ni 4c 4.84 .
4 Y 4c 14 Ni 4c 6.78 .
4 Y 4c 15 Ni 4c 6.42 .
4 Y 4c 16 Ni 4c 1.29 .
4 Y 4c 17 Ge 4c 2.04 .
4 Y 4c 18 Ge 4c 5.76 .
4 Y 4c 19 Ge 4c 7.75 .
4 Y 4c 20 Ge 4c 4.93 .
4 Y 4c 21 Ge 4c 2.90 .
4 Y 4c 22 Ge 4c 5.92 .
4 Y 4c 23 Ge 4c 7.21 .
4 Y 4c 24 Ge 4c 3.20 .
5 Y 4c 6 Y 4c 7.68 .
5 Y 4c 7 Y 4c 6.11 .
5 Y 4c 8 Y 4c 5.68 .
5 Y 4c 9 Y 4c 2.17 .
5 Y 4c 10 Y 4c 7.31 .
5 Y 4c 11 Y 4c 5.89 .
5 Y 4c 12 Y 4c 4.07 .
5 Y 4c 13 Ni 4c 2.06 .
5 Y 4c 14 Ni 4c 6.95 .
5 Y 4c 15 Ni 4c 5.96 .
5 Y 4c 16 Ni 4c 4.90 .
5 Y 4c 17 Ge 4c 2.97 .
5 Y 4c 18 Ge 4c 6.85 .
5 Y 4c 19 Ge 4c 6.44 .
5 Y 4c 20 Ge 4c 2.73 .
5 Y 4c 21 Ge 4c 1.64 .
5 Y 4c 22 Ge 4c 7.96 .
5 Y 4c 23 Ge 4c 5.75 .
5 Y 4c 24 Ge 4c 4.72 .
6 Y 4c 7 Y 4c 5.68 .
6 Y 4c 8 Y 4c 6.11 .
6 Y 4c 9 Y 4c 7.31 .
6 Y 4c 10 Y 4c 2.17 .
6 Y 4c 11 Y 4c 4.07 .
6 Y 4c 12 Y 4c 5.89 .
6 Y 4c 13 Ni 4c 6.95 .
6 Y 4c 14 Ni 4c 2.06 .
6 Y 4c 15 Ni 4c 4.90 .
6 Y 4c 16 Ni 4c 5.96 .
6 Y 4c 17 Ge 4c 6.85 .
6 Y 4c 18 Ge 4c 2.97 .
6 Y 4c 19 Ge 4c 2.73 .
6 Y 4c 20 Ge 4c 6.44 .
6 Y 4c 21 Ge 4c 7.96 .
6 Y 4c 22 Ge 4c 1.64 .
6 Y 4c 23 Ge 4c 4.72 .
6 Y 4c 24 Ge 4c 5.75 .
7 Y 4c 8 Y 4c 7.68 .
7 Y 4c 9 Y 4c 5.89 .
7 Y 4c 10 Y 4c 4.07 .
7 Y 4c 11 Y 4c 2.17 .
7 Y 4c 12 Y 4c 7.31 .
7 Y 4c 13 Ni 4c 5.96 .
7 Y 4c 14 Ni 4c 4.90 .
7 Y 4c 15 Ni 4c 2.06 .
7 Y 4c 16 Ni 4c 6.95 .
7 Y 4c 17 Ge 4c 6.44 .
7 Y 4c 18 Ge 4c 2.73 .
7 Y 4c 19 Ge 4c 2.97 .
7 Y 4c 20 Ge 4c 6.85 .
7 Y 4c 21 Ge 4c 5.75 .
7 Y 4c 22 Ge 4c 4.72 .
7 Y 4c 23 Ge 4c 1.64 .
7 Y 4c 24 Ge 4c 7.96 .
8 Y 4c 9 Y 4c 4.07 .
8 Y 4c 10 Y 4c 5.89 .
8 Y 4c 11 Y 4c 7.31 .
8 Y 4c 12 Y 4c 2.17 .
8 Y 4c 13 Ni 4c 4.90 .
8 Y 4c 14 Ni 4c 5.96 .
8 Y 4c 15 Ni 4c 6.95 .
8 Y 4c 16 Ni 4c 2.06 .
8 Y 4c 17 Ge 4c 2.73 .
8 Y 4c 18 Ge 4c 6.44 .
8 Y 4c 19 Ge 4c 6.85 .
8 Y 4c 20 Ge 4c 2.97 .
8 Y 4c 21 Ge 4c 4.72 .
8 Y 4c 22 Ge 4c 5.75 .
8 Y 4c 23 Ge 4c 7.96 .
8 Y 4c 24 Ge 4c 1.64 .
9 Y 4c 10 Y 4c 6.31 .
9 Y 4c 11 Y 4c 6.76 .
9 Y 4c 12 Y 4c 5.88 .
9 Y 4c 13 Ni 4c 3.12 .
9 Y 4c 14 Ni 4c 8.12 .
9 Y 4c 15 Ni 4c 5.75 .
9 Y 4c 16 Ni 4c 2.83 .
9 Y 4c 17 Ge 4c 1.50 .
9 Y 4c 18 Ge 4c 5.93 .
9 Y 4c 19 Ge 4c 7.09 .
9 Y 4c 20 Ge 4c 4.83 .
9 Y 4c 21 Ge 4c 2.02 .
9 Y 4c 22 Ge 4c 6.95 .
9 Y 4c 23 Ge 4c 6.09 .
9 Y 4c 24 Ge 4c 4.81 .
10 Y 4c 11 Y 4c 5.88 .
10 Y 4c 12 Y 4c 6.76 .
10 Y 4c 13 Ni 4c 8.12 .
10 Y 4c 14 Ni 4c 3.12 .
10 Y 4c 15 Ni 4c 2.83 .
10 Y 4c 16 Ni 4c 5.75 .
10 Y 4c 17 Ge 4c 5.93 .
10 Y 4c 18 Ge 4c 1.50 .
10 Y 4c 19 Ge 4c 4.83 .
10 Y 4c 20 Ge 4c 7.09 .
10 Y 4c 21 Ge 4c 6.95 .
10 Y 4c 22 Ge 4c 2.02 .
10 Y 4c 23 Ge 4c 4.81 .
10 Y 4c 24 Ge 4c 6.09 .
11 Y 4c 12 Y 4c 6.31 .
11 Y 4c 13 Ni 4c 5.75 .
11 Y 4c 14 Ni 4c 2.83 .
11 Y 4c 15 Ni 4c 3.12 .
11 Y 4c 16 Ni 4c 8.12 .
11 Y 4c 17 Ge 4c 7.09 .
11 Y 4c 18 Ge 4c 4.83 .
11 Y 4c 19 Ge 4c 1.50 .
11 Y 4c 20 Ge 4c 5.93 .
11 Y 4c 21 Ge 4c 6.09 .
11 Y 4c 22 Ge 4c 4.81 .
11 Y 4c 23 Ge 4c 2.02 .
11 Y 4c 24 Ge 4c 6.95 .
12 Y 4c 13 Ni 4c 2.83 .
12 Y 4c 14 Ni 4c 5.75 .
12 Y 4c 15 Ni 4c 8.12 .
12 Y 4c 16 Ni 4c 3.12 .
12 Y 4c 17 Ge 4c 4.83 .
12 Y 4c 18 Ge 4c 7.09 .
12 Y 4c 19 Ge 4c 5.93 .
12 Y 4c 20 Ge 4c 1.50 .
12 Y 4c 21 Ge 4c 4.81 .
12 Y 4c 22 Ge 4c 6.09 .
12 Y 4c 23 Ge 4c 6.95 .
12 Y 4c 24 Ge 4c 2.02 .
13 Ni 4c 14 Ni 4c 6.52 .
13 Ni 4c 15 Ni 4c 6.64 .
13 Ni 4c 16 Ni 4c 5.75 .
13 Ni 4c 17 Ge 4c 4.35 .
13 Ni 4c 18 Ge 4c 7.25 .
13 Ni 4c 19 Ge 4c 5.83 .
13 Ni 4c 20 Ge 4c 2.19 .
13 Ni 4c 21 Ge 4c 2.06 .
13 Ni 4c 22 Ge 4c 7.57 .
13 Ni 4c 23 Ge 4c 5.94 .
13 Ni 4c 24 Ge 4c 3.98 .
14 Ni 4c 15 Ni 4c 5.75 .
14 Ni 4c 16 Ni 4c 6.64 .
14 Ni 4c 17 Ge 4c 7.25 .
14 Ni 4c 18 Ge 4c 4.35 .
14 Ni 4c 19 Ge 4c 2.19 .
14 Ni 4c 20 Ge 4c 5.83 .
14 Ni 4c 21 Ge 4c 7.57 .
14 Ni 4c 22 Ge 4c 2.06 .
14 Ni 4c 23 Ge 4c 3.98 .
14 Ni 4c 24 Ge 4c 5.94 .
15 Ni 4c 16 Ni 4c 6.52 .
15 Ni 4c 17 Ge 4c 5.83 .
15 Ni 4c 18 Ge 4c 2.19 .
15 Ni 4c 19 Ge 4c 4.35 .
15 Ni 4c 20 Ge 4c 7.25 .
15 Ni 4c 21 Ge 4c 5.94 .
15 Ni 4c 22 Ge 4c 3.98 .
15 Ni 4c 23 Ge 4c 2.06 .
15 Ni 4c 24 Ge 4c 7.57 .
16 Ni 4c 17 Ge 4c 2.19 .
16 Ni 4c 18 Ge 4c 5.83 .
16 Ni 4c 19 Ge 4c 7.25 .
16 Ni 4c 20 Ge 4c 4.35 .
16 Ni 4c 21 Ge 4c 3.98 .
16 Ni 4c 22 Ge 4c 5.94 .
16 Ni 4c 23 Ge 4c 7.57 .
16 Ni 4c 24 Ge 4c 2.06 .
17 Ge 4c 18 Ge 4c 5.92 .
17 Ge 4c 19 Ge 4c 7.97 .
17 Ge 4c 20 Ge 4c 5.69 .
17 Ge 4c 21 Ge 4c 2.35 .
17 Ge 4c 22 Ge 4c 6.33 .
17 Ge 4c 23 Ge 4c 6.59 .
17 Ge 4c 24 Ge 4c 3.80 .
18 Ge 4c 19 Ge 4c 5.69 .
18 Ge 4c 20 Ge 4c 7.97 .
18 Ge 4c 21 Ge 4c 6.33 .
18 Ge 4c 22 Ge 4c 2.35 .
18 Ge 4c 23 Ge 4c 3.80 .
18 Ge 4c 24 Ge 4c 6.59 .
19 Ge 4c 20 Ge 4c 5.92 .
19 Ge 4c 21 Ge 4c 6.59 .
19 Ge 4c 22 Ge 4c 3.80 .
19 Ge 4c 23 Ge 4c 2.35 .
19 Ge 4c 24 Ge 4c 6.33 .
20 Ge 4c 21 Ge 4c 3.80 .
20 Ge 4c 22 Ge 4c 6.59 .
20 Ge 4c 23 Ge 4c 6.33 .
20 Ge 4c 24 Ge 4c 2.35 .
21 Ge 4c 22 Ge 4c 7.19 .
21 Ge 4c 23 Ge 4c 6.19 .
21 Ge 4c 24 Ge 4c 6.03 .
22 Ge 4c 23 Ge 4c 6.03 .
22 Ge 4c 24 Ge 4c 6.19 .
23 Ge 4c 24 Ge 4c 7.19 .
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-1207820
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