Crystal system |
orthorhombic |
Space group number |
47 |
Hermann-Mauguin |
Pmmm |
Hall |
-P 2 2 |
Point group |
mmm |
Normalized formula |
Y2(CuNi)5 |
The number of formula units per unit cell |
1 |
The total number of atoms per unit cell |
12 |
The number of inequivalent sites per unit cell |
7 |
Structure search |
MP |
a (Å) |
3.9688 |
b (Å) |
4.9954 |
c (Å) |
8.6260 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
171.016 |
Density (g/cm3) |
7.661 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-274.6 meV/atom |
Formation energy above hull |
0 meV, (stable) |
Compounds with the same formula: Y2(CuNi)5 |
1 entry found |
Compounds with the same elements: Y-Cu-Ni |
1 entry found |
Binary compounds in Y-Cu system |
No entries found |
Binary compounds in Y-Ni system |
11 entries found |
Binary compounds in Cu-Ni system |
6 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 | 1a | 0.000000 | 0.000000 | 0.000000 | -0.00 | . | . |
2 | Y | 1g | 0.000000 | 0.500000 | 0.500000 | -0.00 | . | . |
3 | Cu | 2q | 0.000000 | 0.000000 | 0.330927 | -0.00 | . | . |
4 | Cu | 2q | 0.000000 | 0.500000 | 0.832421 | 0.00 | . | . |
5 | Cu | 2r | 0.000000 | 0.500000 | 0.167579 | 0.00 | . | . |
6 | Cu | 2r | 0.000000 | 0.000000 | 0.669073 | -0.00 | . | . |
7 | Cu | 1d | 0.500000 | 0.000000 | 0.500000 | 0.00 | . | . |
8 | Ni | 1f | 0.500000 | 0.500000 | 0.000000 | 0.00 | . | . |
9 | Ni | 4v | 0.500000 | 0.251587 | 0.248599 | -0.00 | . | . |
10 | Ni | 4v | 0.500000 | 0.748413 | 0.751401 | -0.00 | . | . |
11 | Ni | 4v | 0.500000 | 0.748413 | 0.248599 | -0.00 | . | . |
12 | Ni | 4v | 0.500000 | 0.251587 | 0.751401 | -0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Y | 1a | 2 | Y | 1g | 4.98 | . |
1 | Y | 1a | 3 | Cu | 2q | 2.85 | . |
1 | Y | 1a | 4 | Cu | 2q | 2.89 | . |
1 | Y | 1a | 5 | Cu | 2r | 2.89 | . |
1 | Y | 1a | 6 | Cu | 2r | 2.85 | . |
1 | Y | 1a | 7 | Cu | 1d | 4.75 | . |
1 | Y | 1a | 8 | Ni | 1f | 3.19 | . |
1 | Y | 1a | 9 | Ni | 4v | 3.18 | . |
1 | Y | 1a | 10 | Ni | 4v | 3.18 | . |
1 | Y | 1a | 11 | Ni | 4v | 3.18 | . |
1 | Y | 1a | 12 | Ni | 4v | 3.18 | . |
2 | Y | 1g | 3 | Cu | 2q | 2.89 | . |
2 | Y | 1g | 4 | Cu | 2q | 2.87 | . |
2 | Y | 1g | 5 | Cu | 2r | 2.87 | . |
2 | Y | 1g | 6 | Cu | 2r | 2.89 | . |
2 | Y | 1g | 7 | Cu | 1d | 3.19 | . |
2 | Y | 1g | 8 | Ni | 1f | 4.75 | . |
2 | Y | 1g | 9 | Ni | 4v | 3.19 | . |
2 | Y | 1g | 10 | Ni | 4v | 3.19 | . |
2 | Y | 1g | 11 | Ni | 4v | 3.19 | . |
2 | Y | 1g | 12 | Ni | 4v | 3.19 | . |
3 | Cu | 2q | 4 | Cu | 2q | 4.97 | . |
3 | Cu | 2q | 5 | Cu | 2r | 2.87 | . |
3 | Cu | 2q | 6 | Cu | 2r | 2.92 | . |
3 | Cu | 2q | 7 | Cu | 1d | 2.46 | . |
3 | Cu | 2q | 8 | Ni | 1f | 4.28 | . |
3 | Cu | 2q | 9 | Ni | 4v | 2.45 | . |
3 | Cu | 2q | 10 | Ni | 4v | 4.32 | . |
3 | Cu | 2q | 11 | Ni | 4v | 2.45 | . |
3 | Cu | 2q | 12 | Ni | 4v | 4.32 | . |
4 | Cu | 2q | 5 | Cu | 2r | 2.89 | . |
4 | Cu | 2q | 6 | Cu | 2r | 2.87 | . |
4 | Cu | 2q | 7 | Cu | 1d | 4.29 | . |
4 | Cu | 2q | 8 | Ni | 1f | 2.46 | . |
4 | Cu | 2q | 9 | Ni | 4v | 4.29 | . |
4 | Cu | 2q | 10 | Ni | 4v | 2.44 | . |
4 | Cu | 2q | 11 | Ni | 4v | 4.29 | . |
4 | Cu | 2q | 12 | Ni | 4v | 2.44 | . |
5 | Cu | 2r | 6 | Cu | 2r | 4.97 | . |
5 | Cu | 2r | 7 | Cu | 1d | 4.29 | . |
5 | Cu | 2r | 8 | Ni | 1f | 2.46 | . |
5 | Cu | 2r | 9 | Ni | 4v | 2.44 | . |
5 | Cu | 2r | 10 | Ni | 4v | 4.29 | . |
5 | Cu | 2r | 11 | Ni | 4v | 2.44 | . |
5 | Cu | 2r | 12 | Ni | 4v | 4.29 | . |
6 | Cu | 2r | 7 | Cu | 1d | 2.46 | . |
6 | Cu | 2r | 8 | Ni | 1f | 4.28 | . |
6 | Cu | 2r | 9 | Ni | 4v | 4.32 | . |
6 | Cu | 2r | 10 | Ni | 4v | 2.45 | . |
6 | Cu | 2r | 11 | Ni | 4v | 4.32 | . |
6 | Cu | 2r | 12 | Ni | 4v | 2.45 | . |
7 | Cu | 1d | 8 | Ni | 1f | 4.98 | . |
7 | Cu | 1d | 9 | Ni | 4v | 2.51 | . |
7 | Cu | 1d | 10 | Ni | 4v | 2.51 | . |
7 | Cu | 1d | 11 | Ni | 4v | 2.51 | . |
7 | Cu | 1d | 12 | Ni | 4v | 2.51 | . |
8 | Ni | 1f | 9 | Ni | 4v | 2.48 | . |
8 | Ni | 1f | 10 | Ni | 4v | 2.48 | . |
8 | Ni | 1f | 11 | Ni | 4v | 2.48 | . |
8 | Ni | 1f | 12 | Ni | 4v | 2.48 | . |
9 | Ni | 4v | 10 | Ni | 4v | 4.96 | . |
9 | Ni | 4v | 11 | Ni | 4v | 2.48 | . |
9 | Ni | 4v | 12 | Ni | 4v | 4.29 | . |
10 | Ni | 4v | 11 | Ni | 4v | 4.29 | . |
10 | Ni | 4v | 12 | Ni | 4v | 2.48 | . |
11 | Ni | 4v | 12 | Ni | 4v | 4.96 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-1216156 |