Crystal system |
hexagonal |
Space group number |
182 |
Hermann-Mauguin |
P6_322 |
Hall |
P 6c 2c |
Point group |
622 |
Normalized formula |
Ni3N |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
8 |
The number of inequivalent sites per unit cell |
2 |
Structure search |
MP |
a (Å) |
4.6011 |
b (Å) |
4.6011 |
c (Å) |
4.2939 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
78.723 |
Density (g/cm3) |
8.019 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
51.7 meV/atom |
Formation energy above hull |
0 meV, (stable) |
Compounds with the same formula: Ni3N |
1 entry found |
Compounds with the same elements: Ni-N |
10 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 | Ni | 6g | 0.000000 | 0.670591 | 0.500000 | 0.00 | . | . |
2 | Ni | 6g | 0.000000 | 0.329409 | 0.000000 | 0.00 | . | . |
3 | Ni | 6g | 0.670591 | 0.670591 | 0.000000 | 0.00 | . | . |
4 | Ni | 6g | 0.670591 | 0.000000 | 0.500000 | 0.00 | . | . |
5 | Ni | 6g | 0.329409 | 0.329409 | 0.500000 | 0.00 | . | . |
6 | Ni | 6g | 0.329409 | 0.000000 | 0.000000 | 0.00 | . | . |
7 | N | 2c | 0.666667 | 0.333333 | 0.750000 | 0.00 | . | . |
8 | N | 2c | 0.333333 | 0.666667 | 0.250000 | 0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Ni | 6g | 2 | Ni | 6g | 2.66 | . |
1 | Ni | 6g | 3 | Ni | 6g | 2.63 | . |
1 | Ni | 6g | 4 | Ni | 6g | 2.63 | . |
1 | Ni | 6g | 5 | Ni | 6g | 2.63 | . |
1 | Ni | 6g | 6 | Ni | 6g | 2.63 | . |
1 | Ni | 6g | 7 | N | 2c | 1.88 | . |
1 | Ni | 6g | 8 | N | 2c | 1.88 | . |
2 | Ni | 6g | 3 | Ni | 6g | 2.63 | . |
2 | Ni | 6g | 4 | Ni | 6g | 2.63 | . |
2 | Ni | 6g | 5 | Ni | 6g | 2.63 | . |
2 | Ni | 6g | 6 | Ni | 6g | 2.63 | . |
2 | Ni | 6g | 7 | N | 2c | 1.88 | . |
2 | Ni | 6g | 8 | N | 2c | 1.88 | . |
3 | Ni | 6g | 4 | Ni | 6g | 2.63 | . |
3 | Ni | 6g | 5 | Ni | 6g | 2.66 | . |
3 | Ni | 6g | 6 | Ni | 6g | 2.63 | . |
3 | Ni | 6g | 7 | N | 2c | 1.88 | . |
3 | Ni | 6g | 8 | N | 2c | 1.88 | . |
4 | Ni | 6g | 5 | Ni | 6g | 2.63 | . |
4 | Ni | 6g | 6 | Ni | 6g | 2.66 | . |
4 | Ni | 6g | 7 | N | 2c | 1.88 | . |
4 | Ni | 6g | 8 | N | 2c | 1.88 | . |
5 | Ni | 6g | 6 | Ni | 6g | 2.63 | . |
5 | Ni | 6g | 7 | N | 2c | 1.88 | . |
5 | Ni | 6g | 8 | N | 2c | 1.88 | . |
6 | Ni | 6g | 7 | N | 2c | 1.88 | . |
6 | Ni | 6g | 8 | N | 2c | 1.88 | . |
7 | N | 2c | 8 | N | 2c | 3.42 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-2033 |