Material:

YSi3Ni

ID:

MMD-3101

Explore database:

Compounds with the same formula: YSi3Ni (1 entry found)
Compounds with the same elements: Y-Si-Ni (11 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

YSi3Ni

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)

3.9404

b (Å)

21.0458

c (Å)

3.9588

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

328.301

Density (g/cm3)

4.691

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-698.5 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: YSi3Ni

1 entry found

Compounds with the same elements: Y-Si-Ni

11 entries found

Binary compounds in Y-Si system

No entries found

Binary compounds in Y-Ni system

11 entries found

Binary compounds in Si-Ni system

11 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 0.000000 0.668954 0.500000 -0.00 . .
2 Y 4j 0.500000 0.831046 0.500000 -0.00 . .
3 Y 4j 0.500000 0.168954 0.500000 -0.00 . .
4 Y 4j 0.000000 0.331046 0.500000 -0.00 . .
5 Si 4i 0.000000 0.555990 0.000000 0.00 . .
6 Si 4i 0.500000 0.944010 0.000000 0.00 . .
7 Si 4i 0.000000 0.782196 0.000000 0.00 . .
8 Si 4i 0.500000 0.717804 0.000000 0.00 . .
9 Si 4i 0.500000 0.555973 0.500000 -0.00 . .
10 Si 4i 0.000000 0.944027 0.500000 0.00 . .
11 Si 4i 0.500000 0.055990 0.000000 0.00 . .
12 Si 4i 0.000000 0.444010 0.000000 0.00 . .
13 Si 4j 0.500000 0.282196 0.000000 0.00 . .
14 Si 4j 0.000000 0.217804 0.000000 0.00 . .
15 Si 4j 0.000000 0.055973 0.500000 0.00 . .
16 Si 4j 0.500000 0.444027 0.500000 -0.00 . .
17 Ni 4i 0.000000 0.889996 0.000000 0.00 . .
18 Ni 4i 0.500000 0.610004 0.000000 0.00 . .
19 Ni 4i 0.500000 0.389996 0.000000 0.00 . .
20 Ni 4i 0.000000 0.110004 0.000000 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 3.94 .
1 Y 4j 3 Y 4j 10.71 .
1 Y 4j 4 Y 4j 7.11 .
1 Y 4j 5 Si 4i 3.09 .
1 Y 4j 6 Si 4i 6.43 .
1 Y 4j 7 Si 4i 3.10 .
1 Y 4j 8 Si 4i 2.98 .
1 Y 4j 9 Si 4i 3.09 .
1 Y 4j 10 Si 4i 5.79 .
1 Y 4j 11 Si 4i 8.61 .
1 Y 4j 12 Si 4i 5.13 .
1 Y 4j 13 Si 4j 8.61 .
1 Y 4j 14 Si 4j 9.70 .
1 Y 4j 15 Si 4j 8.15 .
1 Y 4j 16 Si 4j 5.13 .
1 Y 4j 17 Ni 4i 5.06 .
1 Y 4j 18 Ni 4i 3.06 .
1 Y 4j 19 Ni 4i 6.50 .
1 Y 4j 20 Ni 4i 9.49 .
2 Y 4j 3 Y 4j 7.11 .
2 Y 4j 4 Y 4j 10.71 .
2 Y 4j 5 Si 4i 6.43 .
2 Y 4j 6 Si 4i 3.09 .
2 Y 4j 7 Si 4i 2.98 .
2 Y 4j 8 Si 4i 3.10 .
2 Y 4j 9 Si 4i 5.79 .
2 Y 4j 10 Si 4i 3.09 .
2 Y 4j 11 Si 4i 5.13 .
2 Y 4j 12 Si 4i 8.61 .
2 Y 4j 13 Si 4j 9.70 .
2 Y 4j 14 Si 4j 8.61 .
2 Y 4j 15 Si 4j 5.13 .
2 Y 4j 16 Si 4j 8.15 .
2 Y 4j 17 Ni 4i 3.06 .
2 Y 4j 18 Ni 4i 5.06 .
2 Y 4j 19 Ni 4i 9.49 .
2 Y 4j 20 Ni 4i 6.50 .
3 Y 4j 4 Y 4j 3.94 .
3 Y 4j 5 Si 4i 8.61 .
3 Y 4j 6 Si 4i 5.13 .
3 Y 4j 7 Si 4i 8.61 .
3 Y 4j 8 Si 4i 9.70 .
3 Y 4j 9 Si 4i 8.15 .
3 Y 4j 10 Si 4i 5.13 .
3 Y 4j 11 Si 4i 3.09 .
3 Y 4j 12 Si 4i 6.43 .
3 Y 4j 13 Si 4j 3.10 .
3 Y 4j 14 Si 4j 2.98 .
3 Y 4j 15 Si 4j 3.09 .
3 Y 4j 16 Si 4j 5.79 .
3 Y 4j 17 Ni 4i 6.50 .
3 Y 4j 18 Ni 4i 9.49 .
3 Y 4j 19 Ni 4i 5.06 .
3 Y 4j 20 Ni 4i 3.06 .
4 Y 4j 5 Si 4i 5.13 .
4 Y 4j 6 Si 4i 8.61 .
4 Y 4j 7 Si 4i 9.70 .
4 Y 4j 8 Si 4i 8.61 .
4 Y 4j 9 Si 4i 5.13 .
4 Y 4j 10 Si 4i 8.15 .
4 Y 4j 11 Si 4i 6.43 .
4 Y 4j 12 Si 4i 3.09 .
4 Y 4j 13 Si 4j 2.98 .
4 Y 4j 14 Si 4j 3.10 .
4 Y 4j 15 Si 4j 5.79 .
4 Y 4j 16 Si 4j 3.09 .
4 Y 4j 17 Ni 4i 9.49 .
4 Y 4j 18 Ni 4i 6.50 .
4 Y 4j 19 Ni 4i 3.06 .
4 Y 4j 20 Ni 4i 5.06 .
5 Si 4i 6 Si 4i 8.40 .
5 Si 4i 7 Si 4i 4.76 .
5 Si 4i 8 Si 4i 3.93 .
5 Si 4i 9 Si 4i 2.79 .
5 Si 4i 10 Si 4i 8.40 .
5 Si 4i 11 Si 4i 10.71 .
5 Si 4i 12 Si 4i 2.36 .
5 Si 4i 13 Si 4j 6.09 .
5 Si 4i 14 Si 4j 7.12 .
5 Si 4i 15 Si 4j 10.71 .
5 Si 4i 16 Si 4j 3.65 .
5 Si 4i 17 Ni 4i 7.03 .
5 Si 4i 18 Ni 4i 2.27 .
5 Si 4i 19 Ni 4i 4.01 .
5 Si 4i 20 Ni 4i 9.39 .
6 Si 4i 7 Si 4i 3.93 .
6 Si 4i 8 Si 4i 4.76 .
6 Si 4i 9 Si 4i 8.40 .
6 Si 4i 10 Si 4i 2.79 .
6 Si 4i 11 Si 4i 2.36 .
6 Si 4i 12 Si 4i 10.71 .
6 Si 4i 13 Si 4j 7.12 .
6 Si 4i 14 Si 4j 6.09 .
6 Si 4i 15 Si 4j 3.65 .
6 Si 4i 16 Si 4j 10.71 .
6 Si 4i 17 Ni 4i 2.27 .
6 Si 4i 18 Ni 4i 7.03 .
6 Si 4i 19 Ni 4i 9.39 .
6 Si 4i 20 Ni 4i 4.01 .
7 Si 4i 8 Si 4i 2.39 .
7 Si 4i 9 Si 4i 5.52 .
7 Si 4i 10 Si 4i 3.94 .
7 Si 4i 11 Si 4i 6.09 .
7 Si 4i 12 Si 4i 7.12 .
7 Si 4i 13 Si 4j 10.71 .
7 Si 4i 14 Si 4j 9.17 .
7 Si 4i 15 Si 4j 6.09 .
7 Si 4i 16 Si 4j 7.65 .
7 Si 4i 17 Ni 4i 2.27 .
7 Si 4i 18 Ni 4i 4.12 .
7 Si 4i 19 Ni 4i 8.49 .
7 Si 4i 20 Ni 4i 6.90 .
8 Si 4i 9 Si 4i 3.94 .
8 Si 4i 10 Si 4i 5.52 .
8 Si 4i 11 Si 4i 7.12 .
8 Si 4i 12 Si 4i 6.09 .
8 Si 4i 13 Si 4j 9.17 .
8 Si 4i 14 Si 4j 10.71 .
8 Si 4i 15 Si 4j 7.65 .
8 Si 4i 16 Si 4j 6.09 .
8 Si 4i 17 Ni 4i 4.12 .
8 Si 4i 18 Ni 4i 2.27 .
8 Si 4i 19 Ni 4i 6.90 .
8 Si 4i 20 Ni 4i 8.49 .
9 Si 4i 10 Si 4i 8.40 .
9 Si 4i 11 Si 4i 10.71 .
9 Si 4i 12 Si 4i 3.65 .
9 Si 4i 13 Si 4j 6.09 .
9 Si 4i 14 Si 4j 7.65 .
9 Si 4i 15 Si 4j 10.71 .
9 Si 4i 16 Si 4j 2.36 .
9 Si 4i 17 Ni 4i 7.56 .
9 Si 4i 18 Ni 4i 2.28 .
9 Si 4i 19 Ni 4i 4.01 .
9 Si 4i 20 Ni 4i 9.79 .
10 Si 4i 11 Si 4i 3.65 .
10 Si 4i 12 Si 4i 10.71 .
10 Si 4i 13 Si 4j 7.65 .
10 Si 4i 14 Si 4j 6.09 .
10 Si 4i 15 Si 4j 2.36 .
10 Si 4i 16 Si 4j 10.71 .
10 Si 4i 17 Ni 4i 2.28 .
10 Si 4i 18 Ni 4i 7.56 .
10 Si 4i 19 Ni 4i 9.79 .
10 Si 4i 20 Ni 4i 4.01 .
11 Si 4i 12 Si 4i 8.40 .
11 Si 4i 13 Si 4j 4.76 .
11 Si 4i 14 Si 4j 3.93 .
11 Si 4i 15 Si 4j 2.79 .
11 Si 4i 16 Si 4j 8.40 .
11 Si 4i 17 Ni 4i 4.01 .
11 Si 4i 18 Ni 4i 9.39 .
11 Si 4i 19 Ni 4i 7.03 .
11 Si 4i 20 Ni 4i 2.27 .
12 Si 4i 13 Si 4j 3.93 .
12 Si 4i 14 Si 4j 4.76 .
12 Si 4i 15 Si 4j 8.40 .
12 Si 4i 16 Si 4j 2.79 .
12 Si 4i 17 Ni 4i 9.39 .
12 Si 4i 18 Ni 4i 4.01 .
12 Si 4i 19 Ni 4i 2.27 .
12 Si 4i 20 Ni 4i 7.03 .
13 Si 4j 14 Si 4j 2.39 .
13 Si 4j 15 Si 4j 5.52 .
13 Si 4j 16 Si 4j 3.94 .
13 Si 4j 17 Ni 4i 8.49 .
13 Si 4j 18 Ni 4i 6.90 .
13 Si 4j 19 Ni 4i 2.27 .
13 Si 4j 20 Ni 4i 4.12 .
14 Si 4j 15 Si 4j 3.94 .
14 Si 4j 16 Si 4j 5.52 .
14 Si 4j 17 Ni 4i 6.90 .
14 Si 4j 18 Ni 4i 8.49 .
14 Si 4j 19 Ni 4i 4.12 .
14 Si 4j 20 Ni 4i 2.27 .
15 Si 4j 16 Si 4j 8.40 .
15 Si 4j 17 Ni 4i 4.01 .
15 Si 4j 18 Ni 4i 9.79 .
15 Si 4j 19 Ni 4i 7.56 .
15 Si 4j 20 Ni 4i 2.28 .
16 Si 4j 17 Ni 4i 9.79 .
16 Si 4j 18 Ni 4i 4.01 .
16 Si 4j 19 Ni 4i 2.28 .
16 Si 4j 20 Ni 4i 7.56 .
17 Ni 4i 18 Ni 4i 6.21 .
17 Ni 4i 19 Ni 4i 10.71 .
17 Ni 4i 20 Ni 4i 4.63 .
18 Ni 4i 19 Ni 4i 4.63 .
18 Ni 4i 20 Ni 4i 10.71 .
19 Ni 4i 20 Ni 4i 6.21 .
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-10284
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