Crystal system |
orthorhombic |
Space group number |
62 |
Hermann-Mauguin |
Pnma |
Hall |
-P 2ac 2n |
Point group |
mmm |
Normalized formula |
YSiNi |
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 |
a (Å) |
6.8978 |
b (Å) |
4.1592 |
c (Å) |
7.1875 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
206.205 |
Density (g/cm3) |
5.659 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-828.6 meV/atom |
Formation energy above hull |
0 meV, (stable) |
Compounds with the same formula: YSiNi |
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 |
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) |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Y | 4c | 0.250000 | 0.491729 | 0.201481 | -0.00 | . | . |
2 | Y | 4c | 0.750000 | 0.508271 | 0.798519 | -0.00 | . | . |
3 | Y | 4c | 0.250000 | 0.991729 | 0.298519 | -0.00 | . | . |
4 | Y | 4c | 0.750000 | 0.008271 | 0.701481 | -0.00 | . | . |
5 | Si | 4c | 0.250000 | 0.807984 | 0.911465 | 0.00 | . | . |
6 | Si | 4c | 0.750000 | 0.192016 | 0.088535 | 0.00 | . | . |
7 | Si | 4c | 0.250000 | 0.307984 | 0.588535 | 0.00 | . | . |
8 | Si | 4c | 0.750000 | 0.692016 | 0.411465 | 0.00 | . | . |
9 | Ni | 4c | 0.750000 | 0.814243 | 0.081388 | 0.00 | . | . |
10 | Ni | 4c | 0.250000 | 0.185757 | 0.918612 | 0.00 | . | . |
11 | Ni | 4c | 0.750000 | 0.314243 | 0.418612 | 0.00 | . | . |
12 | Ni | 4c | 0.250000 | 0.685757 | 0.581388 | 0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Y | 4c | 2 | Y | 4c | 4.50 | . |
1 | Y | 4c | 3 | Y | 4c | 2.19 | . |
1 | Y | 4c | 4 | Y | 4c | 5.37 | . |
1 | Y | 4c | 5 | Si | 4c | 2.46 | . |
1 | Y | 4c | 6 | Si | 4c | 3.76 | . |
1 | Y | 4c | 7 | Si | 4c | 2.89 | . |
1 | Y | 4c | 8 | Si | 4c | 3.86 | . |
1 | Y | 4c | 9 | Ni | 4c | 3.80 | . |
1 | Y | 4c | 10 | Ni | 4c | 2.40 | . |
1 | Y | 4c | 11 | Ni | 4c | 3.86 | . |
1 | Y | 4c | 12 | Ni | 4c | 2.85 | . |
2 | Y | 4c | 3 | Y | 4c | 5.37 | . |
2 | Y | 4c | 4 | Y | 4c | 2.19 | . |
2 | Y | 4c | 5 | Si | 4c | 3.76 | . |
2 | Y | 4c | 6 | Si | 4c | 2.46 | . |
2 | Y | 4c | 7 | Si | 4c | 3.86 | . |
2 | Y | 4c | 8 | Si | 4c | 2.89 | . |
2 | Y | 4c | 9 | Ni | 4c | 2.40 | . |
2 | Y | 4c | 10 | Ni | 4c | 3.80 | . |
2 | Y | 4c | 11 | Ni | 4c | 2.85 | . |
2 | Y | 4c | 12 | Ni | 4c | 3.86 | . |
3 | Y | 4c | 4 | Y | 4c | 4.50 | . |
3 | Y | 4c | 5 | Si | 4c | 2.89 | . |
3 | Y | 4c | 6 | Si | 4c | 3.86 | . |
3 | Y | 4c | 7 | Si | 4c | 2.46 | . |
3 | Y | 4c | 8 | Si | 4c | 3.76 | . |
3 | Y | 4c | 9 | Ni | 4c | 3.86 | . |
3 | Y | 4c | 10 | Ni | 4c | 2.85 | . |
3 | Y | 4c | 11 | Ni | 4c | 3.80 | . |
3 | Y | 4c | 12 | Ni | 4c | 2.40 | . |
4 | Y | 4c | 5 | Si | 4c | 3.86 | . |
4 | Y | 4c | 6 | Si | 4c | 2.89 | . |
4 | Y | 4c | 7 | Si | 4c | 3.76 | . |
4 | Y | 4c | 8 | Si | 4c | 2.46 | . |
4 | Y | 4c | 9 | Ni | 4c | 2.85 | . |
4 | Y | 4c | 10 | Ni | 4c | 3.86 | . |
4 | Y | 4c | 11 | Ni | 4c | 2.40 | . |
4 | Y | 4c | 12 | Ni | 4c | 3.80 | . |
5 | Si | 4c | 6 | Si | 4c | 4.01 | . |
5 | Si | 4c | 7 | Si | 4c | 3.12 | . |
5 | Si | 4c | 8 | Si | 4c | 5.00 | . |
5 | Si | 4c | 9 | Ni | 4c | 3.66 | . |
5 | Si | 4c | 10 | Ni | 4c | 1.57 | . |
5 | Si | 4c | 11 | Ni | 4c | 5.35 | . |
5 | Si | 4c | 12 | Ni | 4c | 2.43 | . |
6 | Si | 4c | 7 | Si | 4c | 5.00 | . |
6 | Si | 4c | 8 | Si | 4c | 3.12 | . |
6 | Si | 4c | 9 | Ni | 4c | 1.57 | . |
6 | Si | 4c | 10 | Ni | 4c | 3.66 | . |
6 | Si | 4c | 11 | Ni | 4c | 2.43 | . |
6 | Si | 4c | 12 | Ni | 4c | 5.35 | . |
7 | Si | 4c | 8 | Si | 4c | 4.01 | . |
7 | Si | 4c | 9 | Ni | 4c | 5.35 | . |
7 | Si | 4c | 10 | Ni | 4c | 2.43 | . |
7 | Si | 4c | 11 | Ni | 4c | 3.66 | . |
7 | Si | 4c | 12 | Ni | 4c | 1.57 | . |
8 | Si | 4c | 9 | Ni | 4c | 2.43 | . |
8 | Si | 4c | 10 | Ni | 4c | 5.35 | . |
8 | Si | 4c | 11 | Ni | 4c | 1.57 | . |
8 | Si | 4c | 12 | Ni | 4c | 3.66 | . |
9 | Ni | 4c | 10 | Ni | 4c | 3.96 | . |
9 | Ni | 4c | 11 | Ni | 4c | 3.19 | . |
9 | Ni | 4c | 12 | Ni | 4c | 5.01 | . |
10 | Ni | 4c | 11 | Ni | 4c | 5.01 | . |
10 | Ni | 4c | 12 | Ni | 4c | 3.19 | . |
11 | Ni | 4c | 12 | Ni | 4c | 3.96 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-20557 |