Material:

YGa4Ni

ID:

MMD-3123

Explore database:

Compounds with the same formula: YGa4Ni (1 entry found)
Compounds with the same elements: Y-Ga-Ni (9 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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

YGa4Ni

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

5

Structure search

MP

Lattice parameters:

a (Å)

4.1153

b (Å)

15.2618

c (Å)

6.5599

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

412.009

Density (g/cm3)

6.876

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-530.5 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: YGa4Ni

1 entry found

Compounds with the same elements: Y-Ga-Ni

9 entries found

Binary compounds in Y-Ga system

No entries found

Binary compounds in Y-Ni system

11 entries found

Binary compounds in Ga-Ni system

13 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 0.000000 0.618207 0.750000 -0.00 . .
2 Y 4c 0.500000 0.881793 0.250000 -0.00 . .
3 Y 4c 0.500000 0.118207 0.750000 -0.00 . .
4 Y 4c 0.000000 0.381793 0.250000 -0.00 . .
5 Ga 4a 0.000000 0.000000 0.000000 -0.00 . .
6 Ga 4a 0.000000 0.000000 0.500000 -0.00 . .
7 Ga 4a 0.500000 0.928223 0.750000 0.00 . .
8 Ga 4a 0.000000 0.571777 0.250000 0.00 . .
9 Ga 4c 0.000000 0.813689 0.948554 0.00 . .
10 Ga 4c 0.500000 0.686311 0.051446 0.00 . .
11 Ga 4c 0.000000 0.813689 0.551446 0.00 . .
12 Ga 4c 0.500000 0.686311 0.448554 0.00 . .
13 Ga 8f 0.500000 0.500000 0.000000 -0.00 . .
14 Ga 8f 0.500000 0.500000 0.500000 -0.00 . .
15 Ga 8f 0.000000 0.428223 0.750000 0.00 . .
16 Ga 8f 0.500000 0.071777 0.250000 0.00 . .
17 Ga 8f 0.500000 0.313689 0.948554 0.00 . .
18 Ga 8f 0.000000 0.186311 0.051446 0.00 . .
19 Ga 8f 0.500000 0.313689 0.551446 0.00 . .
20 Ga 8f 0.000000 0.186311 0.448554 0.00 . .
21 Ni 4c 0.500000 0.775228 0.750000 0.00 . .
22 Ni 4c 0.000000 0.724772 0.250000 0.00 . .
23 Ni 4c 0.000000 0.275228 0.750000 0.00 . .
24 Ni 4c 0.500000 0.224772 0.250000 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 5.58 .
1 Y 4c 3 Y 4c 7.90 .
1 Y 4c 4 Y 4c 4.88 .
1 Y 4c 5 Ga 4a 6.05 .
1 Y 4c 6 Ga 4a 6.05 .
1 Y 4c 7 Ga 4a 5.16 .
1 Y 4c 8 Ga 4a 3.36 .
1 Y 4c 9 Ga 4c 3.26 .
1 Y 4c 10 Ga 4c 3.04 .
1 Y 4c 11 Ga 4c 3.26 .
1 Y 4c 12 Ga 4c 3.04 .
1 Y 4c 13 Ga 8f 3.19 .
1 Y 4c 14 Ga 8f 3.19 .
1 Y 4c 15 Ga 8f 2.90 .
1 Y 4c 16 Ga 8f 7.93 .
1 Y 4c 17 Ga 8f 5.25 .
1 Y 4c 18 Ga 8f 6.88 .
1 Y 4c 19 Ga 8f 5.25 .
1 Y 4c 20 Ga 8f 6.88 .
1 Y 4c 21 Ni 4c 3.16 .
1 Y 4c 22 Ni 4c 3.66 .
1 Y 4c 23 Ni 4c 5.23 .
1 Y 4c 24 Ni 4c 7.14 .
2 Y 4c 3 Y 4c 4.88 .
2 Y 4c 4 Y 4c 7.90 .
2 Y 4c 5 Ga 4a 3.19 .
2 Y 4c 6 Ga 4a 3.19 .
2 Y 4c 7 Ga 4a 3.36 .
2 Y 4c 8 Ga 4a 5.16 .
2 Y 4c 9 Ga 4c 3.04 .
2 Y 4c 10 Ga 4c 3.26 .
2 Y 4c 11 Ga 4c 3.04 .
2 Y 4c 12 Ga 4c 3.26 .
2 Y 4c 13 Ga 8f 6.05 .
2 Y 4c 14 Ga 8f 6.05 .
2 Y 4c 15 Ga 8f 7.93 .
2 Y 4c 16 Ga 8f 2.90 .
2 Y 4c 17 Ga 8f 6.88 .
2 Y 4c 18 Ga 8f 5.25 .
2 Y 4c 19 Ga 8f 6.88 .
2 Y 4c 20 Ga 8f 5.25 .
2 Y 4c 21 Ni 4c 3.66 .
2 Y 4c 22 Ni 4c 3.16 .
2 Y 4c 23 Ni 4c 7.14 .
2 Y 4c 24 Ni 4c 5.23 .
3 Y 4c 4 Y 4c 5.58 .
3 Y 4c 5 Ga 4a 3.19 .
3 Y 4c 6 Ga 4a 3.19 .
3 Y 4c 7 Ga 4a 2.90 .
3 Y 4c 8 Ga 4a 7.93 .
3 Y 4c 9 Ga 4c 5.25 .
3 Y 4c 10 Ga 4c 6.88 .
3 Y 4c 11 Ga 4c 5.25 .
3 Y 4c 12 Ga 4c 6.88 .
3 Y 4c 13 Ga 8f 6.05 .
3 Y 4c 14 Ga 8f 6.05 .
3 Y 4c 15 Ga 8f 5.16 .
3 Y 4c 16 Ga 8f 3.36 .
3 Y 4c 17 Ga 8f 3.26 .
3 Y 4c 18 Ga 8f 3.04 .
3 Y 4c 19 Ga 8f 3.26 .
3 Y 4c 20 Ga 8f 3.04 .
3 Y 4c 21 Ni 4c 5.23 .
3 Y 4c 22 Ni 4c 7.14 .
3 Y 4c 23 Ni 4c 3.16 .
3 Y 4c 24 Ni 4c 3.66 .
4 Y 4c 5 Ga 4a 6.05 .
4 Y 4c 6 Ga 4a 6.05 .
4 Y 4c 7 Ga 4a 7.93 .
4 Y 4c 8 Ga 4a 2.90 .
4 Y 4c 9 Ga 4c 6.88 .
4 Y 4c 10 Ga 4c 5.25 .
4 Y 4c 11 Ga 4c 6.88 .
4 Y 4c 12 Ga 4c 5.25 .
4 Y 4c 13 Ga 8f 3.19 .
4 Y 4c 14 Ga 8f 3.19 .
4 Y 4c 15 Ga 8f 3.36 .
4 Y 4c 16 Ga 8f 5.16 .
4 Y 4c 17 Ga 8f 3.04 .
4 Y 4c 18 Ga 8f 3.26 .
4 Y 4c 19 Ga 8f 3.04 .
4 Y 4c 20 Ga 8f 3.26 .
4 Y 4c 21 Ni 4c 7.14 .
4 Y 4c 22 Ni 4c 5.23 .
4 Y 4c 23 Ni 4c 3.66 .
4 Y 4c 24 Ni 4c 3.16 .
5 Ga 4a 6 Ga 4a 3.28 .
5 Ga 4a 7 Ga 4a 2.85 .
5 Ga 4a 8 Ga 4a 6.74 .
5 Ga 4a 9 Ga 4c 2.86 .
5 Ga 4a 10 Ga 4c 5.22 .
5 Ga 4a 11 Ga 4c 4.09 .
5 Ga 4a 12 Ga 4c 5.98 .
5 Ga 4a 13 Ga 8f 7.90 .
5 Ga 4a 14 Ga 8f 8.56 .
5 Ga 4a 15 Ga 8f 6.74 .
5 Ga 4a 16 Ga 8f 2.85 .
5 Ga 4a 17 Ga 8f 5.22 .
5 Ga 4a 18 Ga 8f 2.86 .
5 Ga 4a 19 Ga 8f 5.98 .
5 Ga 4a 20 Ga 8f 4.09 .
5 Ga 4a 21 Ni 4c 4.32 .
5 Ga 4a 22 Ni 4c 4.51 .
5 Ga 4a 23 Ni 4c 4.51 .
5 Ga 4a 24 Ni 4c 4.32 .
6 Ga 4a 7 Ga 4a 2.85 .
6 Ga 4a 8 Ga 4a 6.74 .
6 Ga 4a 9 Ga 4c 4.09 .
6 Ga 4a 10 Ga 4c 5.98 .
6 Ga 4a 11 Ga 4c 2.86 .
6 Ga 4a 12 Ga 4c 5.22 .
6 Ga 4a 13 Ga 8f 8.56 .
6 Ga 4a 14 Ga 8f 7.90 .
6 Ga 4a 15 Ga 8f 6.74 .
6 Ga 4a 16 Ga 8f 2.85 .
6 Ga 4a 17 Ga 8f 5.98 .
6 Ga 4a 18 Ga 8f 4.09 .
6 Ga 4a 19 Ga 8f 5.22 .
6 Ga 4a 20 Ga 8f 2.86 .
6 Ga 4a 21 Ni 4c 4.32 .
6 Ga 4a 22 Ni 4c 4.51 .
6 Ga 4a 23 Ni 4c 4.51 .
6 Ga 4a 24 Ni 4c 4.32 .
7 Ga 4a 8 Ga 4a 6.68 .
7 Ga 4a 9 Ga 4c 3.00 .
7 Ga 4a 10 Ga 4c 4.19 .
7 Ga 4a 11 Ga 4c 3.00 .
7 Ga 4a 12 Ga 4c 4.19 .
7 Ga 4a 13 Ga 8f 6.74 .
7 Ga 4a 14 Ga 8f 6.74 .
7 Ga 4a 15 Ga 8f 7.90 .
7 Ga 4a 16 Ga 8f 3.94 .
7 Ga 4a 17 Ga 8f 6.03 .
7 Ga 4a 18 Ga 8f 4.86 .
7 Ga 4a 19 Ga 8f 6.03 .
7 Ga 4a 20 Ga 8f 4.86 .
7 Ga 4a 21 Ni 4c 2.33 .
7 Ga 4a 22 Ni 4c 4.96 .
7 Ga 4a 23 Ni 4c 5.68 .
7 Ga 4a 24 Ni 4c 5.59 .
8 Ga 4a 9 Ga 4c 4.19 .
8 Ga 4a 10 Ga 4c 3.00 .
8 Ga 4a 11 Ga 4c 4.19 .
8 Ga 4a 12 Ga 4c 3.00 .
8 Ga 4a 13 Ga 8f 2.85 .
8 Ga 4a 14 Ga 8f 2.85 .
8 Ga 4a 15 Ga 8f 3.94 .
8 Ga 4a 16 Ga 8f 7.90 .
8 Ga 4a 17 Ga 8f 4.86 .
8 Ga 4a 18 Ga 8f 6.03 .
8 Ga 4a 19 Ga 8f 4.86 .
8 Ga 4a 20 Ga 8f 6.03 .
8 Ga 4a 21 Ni 4c 4.96 .
8 Ga 4a 22 Ni 4c 2.33 .
8 Ga 4a 23 Ni 4c 5.59 .
8 Ga 4a 24 Ni 4c 5.68 .
9 Ga 4c 10 Ga 4c 2.91 .
9 Ga 4c 11 Ga 4c 2.60 .
9 Ga 4c 12 Ga 4c 4.33 .
9 Ga 4c 13 Ga 8f 5.22 .
9 Ga 4c 14 Ga 8f 5.98 .
9 Ga 4c 15 Ga 8f 6.03 .
9 Ga 4c 16 Ga 8f 4.86 .
9 Ga 4c 17 Ga 8f 7.90 .
9 Ga 4c 18 Ga 8f 5.73 .
9 Ga 4c 19 Ga 8f 8.32 .
9 Ga 4c 20 Ga 8f 6.56 .
9 Ga 4c 21 Ni 4c 2.51 .
9 Ga 4c 22 Ni 4c 2.40 .
9 Ga 4c 23 Ni 4c 7.16 .
9 Ga 4c 24 Ni 4c 6.89 .
10 Ga 4c 11 Ga 4c 4.33 .
10 Ga 4c 12 Ga 4c 2.60 .
10 Ga 4c 13 Ga 8f 2.86 .
10 Ga 4c 14 Ga 8f 4.09 .
10 Ga 4c 15 Ga 8f 4.86 .
10 Ga 4c 16 Ga 8f 6.03 .
10 Ga 4c 17 Ga 8f 5.73 .
10 Ga 4c 18 Ga 8f 7.90 .
10 Ga 4c 19 Ga 8f 6.56 .
10 Ga 4c 20 Ga 8f 8.32 .
10 Ga 4c 21 Ni 4c 2.40 .
10 Ga 4c 22 Ni 4c 2.51 .
10 Ga 4c 23 Ni 4c 6.89 .
10 Ga 4c 24 Ni 4c 7.16 .
11 Ga 4c 12 Ga 4c 2.91 .
11 Ga 4c 13 Ga 8f 5.98 .
11 Ga 4c 14 Ga 8f 5.22 .
11 Ga 4c 15 Ga 8f 6.03 .
11 Ga 4c 16 Ga 8f 4.86 .
11 Ga 4c 17 Ga 8f 8.32 .
11 Ga 4c 18 Ga 8f 6.56 .
11 Ga 4c 19 Ga 8f 7.90 .
11 Ga 4c 20 Ga 8f 5.73 .
11 Ga 4c 21 Ni 4c 2.51 .
11 Ga 4c 22 Ni 4c 2.40 .
11 Ga 4c 23 Ni 4c 7.16 .
11 Ga 4c 24 Ni 4c 6.89 .
12 Ga 4c 13 Ga 8f 4.09 .
12 Ga 4c 14 Ga 8f 2.86 .
12 Ga 4c 15 Ga 8f 4.86 .
12 Ga 4c 16 Ga 8f 6.03 .
12 Ga 4c 17 Ga 8f 6.56 .
12 Ga 4c 18 Ga 8f 8.32 .
12 Ga 4c 19 Ga 8f 5.73 .
12 Ga 4c 20 Ga 8f 7.90 .
12 Ga 4c 21 Ni 4c 2.40 .
12 Ga 4c 22 Ni 4c 2.51 .
12 Ga 4c 23 Ni 4c 6.89 .
12 Ga 4c 24 Ni 4c 7.16 .
13 Ga 8f 14 Ga 8f 3.28 .
13 Ga 8f 15 Ga 8f 2.85 .
13 Ga 8f 16 Ga 8f 6.74 .
13 Ga 8f 17 Ga 8f 2.86 .
13 Ga 8f 18 Ga 8f 5.22 .
13 Ga 8f 19 Ga 8f 4.09 .
13 Ga 8f 20 Ga 8f 5.98 .
13 Ga 8f 21 Ni 4c 4.51 .
13 Ga 8f 22 Ni 4c 4.32 .
13 Ga 8f 23 Ni 4c 4.32 .
13 Ga 8f 24 Ni 4c 4.51 .
14 Ga 8f 15 Ga 8f 2.85 .
14 Ga 8f 16 Ga 8f 6.74 .
14 Ga 8f 17 Ga 8f 4.09 .
14 Ga 8f 18 Ga 8f 5.98 .
14 Ga 8f 19 Ga 8f 2.86 .
14 Ga 8f 20 Ga 8f 5.22 .
14 Ga 8f 21 Ni 4c 4.51 .
14 Ga 8f 22 Ni 4c 4.32 .
14 Ga 8f 23 Ni 4c 4.32 .
14 Ga 8f 24 Ni 4c 4.51 .
15 Ga 8f 16 Ga 8f 6.68 .
15 Ga 8f 17 Ga 8f 3.00 .
15 Ga 8f 18 Ga 8f 4.19 .
15 Ga 8f 19 Ga 8f 3.00 .
15 Ga 8f 20 Ga 8f 4.19 .
15 Ga 8f 21 Ni 4c 5.68 .
15 Ga 8f 22 Ni 4c 5.59 .
15 Ga 8f 23 Ni 4c 2.33 .
15 Ga 8f 24 Ni 4c 4.96 .
16 Ga 8f 17 Ga 8f 4.19 .
16 Ga 8f 18 Ga 8f 3.00 .
16 Ga 8f 19 Ga 8f 4.19 .
16 Ga 8f 20 Ga 8f 3.00 .
16 Ga 8f 21 Ni 4c 5.59 .
16 Ga 8f 22 Ni 4c 5.68 .
16 Ga 8f 23 Ni 4c 4.96 .
16 Ga 8f 24 Ni 4c 2.33 .
17 Ga 8f 18 Ga 8f 2.91 .
17 Ga 8f 19 Ga 8f 2.60 .
17 Ga 8f 20 Ga 8f 4.33 .
17 Ga 8f 21 Ni 4c 7.16 .
17 Ga 8f 22 Ni 4c 6.89 .
17 Ga 8f 23 Ni 4c 2.51 .
17 Ga 8f 24 Ni 4c 2.40 .
18 Ga 8f 19 Ga 8f 4.33 .
18 Ga 8f 20 Ga 8f 2.60 .
18 Ga 8f 21 Ni 4c 6.89 .
18 Ga 8f 22 Ni 4c 7.16 .
18 Ga 8f 23 Ni 4c 2.40 .
18 Ga 8f 24 Ni 4c 2.51 .
19 Ga 8f 20 Ga 8f 2.91 .
19 Ga 8f 21 Ni 4c 7.16 .
19 Ga 8f 22 Ni 4c 6.89 .
19 Ga 8f 23 Ni 4c 2.51 .
19 Ga 8f 24 Ni 4c 2.40 .
20 Ga 8f 21 Ni 4c 6.89 .
20 Ga 8f 22 Ni 4c 7.16 .
20 Ga 8f 23 Ni 4c 2.40 .
20 Ga 8f 24 Ni 4c 2.51 .
21 Ni 4c 22 Ni 4c 3.95 .
21 Ni 4c 23 Ni 4c 7.90 .
21 Ni 4c 24 Ni 4c 7.60 .
22 Ni 4c 23 Ni 4c 7.60 .
22 Ni 4c 24 Ni 4c 7.90 .
23 Ni 4c 24 Ni 4c 3.95 .
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-1095535
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