Crystal system |
trigonal |
Space group number |
156 |
Hermann-Mauguin |
P3m1 |
Hall |
P 3 -2" |
Point group |
3m |
Normalized formula |
Nb3SiNi8 |
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 |
8 |
Structure search |
MP |
a (Å) |
4.7945 |
b (Å) |
4.7945 |
c (Å) |
7.7005 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
153.298 |
Density (g/cm3) |
8.410 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-194.2 meV/atom |
Formation energy above hull |
|
Compounds with the same formula: Nb3SiNi8 |
1 entry found |
Compounds with the same elements: Nb-Si-Ni |
6 entries found |
Binary compounds in Nb-Si system |
No entries found |
Binary compounds in Nb-Ni system |
12 entries found |
Binary compounds in Si-Ni system |
11 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
0.06 μB/cell |
Averaged magnetic moment |
0.01 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.00 T (= 0.0 emu/cm3) |
LMTO-GF calculations (details) | |
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Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic easy axis |
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Magnetic hardness parameter, κ |
|
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Nb | 1b | 0.333333 | 0.666667 | 0.443967 | 0.00 | . | . |
2 | Nb | 1b | 0.333333 | 0.666667 | 0.061642 | 0.01 | . | . |
3 | Nb | 1a | 0.000000 | 0.000000 | 0.921603 | 0.01 | . | . |
4 | Si | 1a | 0.000000 | 0.000000 | 0.547446 | 0.00 | . | . |
5 | Ni | 1c | 0.666667 | 0.333333 | 0.503027 | 0.00 | . | . |
6 | Ni | 1c | 0.666667 | 0.333333 | 0.006182 | 0.01 | . | . |
7 | Ni | 3d | 0.497432 | 0.502568 | 0.751523 | 0.00 | . | . |
8 | Ni | 3d | 0.005136 | 0.502568 | 0.751523 | 0.00 | . | . |
9 | Ni | 3d | 0.497432 | 0.994864 | 0.751523 | 0.00 | . | . |
10 | Ni | 3d | 0.836233 | 0.163767 | 0.253846 | 0.01 | . | . |
11 | Ni | 3d | 0.327533 | 0.163767 | 0.253846 | 0.01 | . | . |
12 | Ni | 3d | 0.836233 | 0.672467 | 0.253846 | 0.01 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Nb | 1b | 2 | Nb | 1b | 2.94 | . |
1 | Nb | 1b | 3 | Nb | 1a | 4.60 | . |
1 | Nb | 1b | 4 | Si | 1a | 2.88 | . |
1 | Nb | 1b | 5 | Ni | 1c | 2.81 | . |
1 | Nb | 1b | 6 | Ni | 1c | 4.36 | . |
1 | Nb | 1b | 7 | Ni | 3d | 2.73 | . |
1 | Nb | 1b | 8 | Ni | 3d | 2.73 | . |
1 | Nb | 1b | 9 | Ni | 3d | 2.73 | . |
1 | Nb | 1b | 10 | Ni | 3d | 2.81 | . |
1 | Nb | 1b | 11 | Ni | 3d | 2.81 | . |
1 | Nb | 1b | 12 | Ni | 3d | 2.81 | . |
2 | Nb | 1b | 3 | Nb | 1a | 2.97 | . |
2 | Nb | 1b | 4 | Si | 1a | 4.65 | . |
2 | Nb | 1b | 5 | Ni | 1c | 4.38 | . |
2 | Nb | 1b | 6 | Ni | 1c | 2.80 | . |
2 | Nb | 1b | 7 | Ni | 3d | 2.75 | . |
2 | Nb | 1b | 8 | Ni | 3d | 2.75 | . |
2 | Nb | 1b | 9 | Ni | 3d | 2.75 | . |
2 | Nb | 1b | 10 | Ni | 3d | 2.82 | . |
2 | Nb | 1b | 11 | Ni | 3d | 2.82 | . |
2 | Nb | 1b | 12 | Ni | 3d | 2.82 | . |
3 | Nb | 1a | 4 | Si | 1a | 2.88 | . |
3 | Nb | 1a | 5 | Ni | 1c | 4.25 | . |
3 | Nb | 1a | 6 | Ni | 1c | 2.84 | . |
3 | Nb | 1a | 7 | Ni | 3d | 2.73 | . |
3 | Nb | 1a | 8 | Ni | 3d | 2.73 | . |
3 | Nb | 1a | 9 | Ni | 3d | 2.73 | . |
3 | Nb | 1a | 10 | Ni | 3d | 2.90 | . |
3 | Nb | 1a | 11 | Ni | 3d | 2.90 | . |
3 | Nb | 1a | 12 | Ni | 3d | 2.90 | . |
4 | Si | 1a | 5 | Ni | 1c | 2.79 | . |
4 | Si | 1a | 6 | Ni | 1c | 4.49 | . |
4 | Si | 1a | 7 | Ni | 3d | 2.87 | . |
4 | Si | 1a | 8 | Ni | 3d | 2.87 | . |
4 | Si | 1a | 9 | Ni | 3d | 2.87 | . |
4 | Si | 1a | 10 | Ni | 3d | 2.64 | . |
4 | Si | 1a | 11 | Ni | 3d | 2.64 | . |
4 | Si | 1a | 12 | Ni | 3d | 2.64 | . |
5 | Ni | 1c | 6 | Ni | 1c | 3.83 | . |
5 | Ni | 1c | 7 | Ni | 3d | 2.37 | . |
5 | Ni | 1c | 8 | Ni | 3d | 2.37 | . |
5 | Ni | 1c | 9 | Ni | 3d | 2.37 | . |
5 | Ni | 1c | 10 | Ni | 3d | 2.38 | . |
5 | Ni | 1c | 11 | Ni | 3d | 2.38 | . |
5 | Ni | 1c | 12 | Ni | 3d | 2.38 | . |
6 | Ni | 1c | 7 | Ni | 3d | 2.41 | . |
6 | Ni | 1c | 8 | Ni | 3d | 2.41 | . |
6 | Ni | 1c | 9 | Ni | 3d | 2.41 | . |
6 | Ni | 1c | 10 | Ni | 3d | 2.37 | . |
6 | Ni | 1c | 11 | Ni | 3d | 2.37 | . |
6 | Ni | 1c | 12 | Ni | 3d | 2.37 | . |
7 | Ni | 3d | 8 | Ni | 3d | 2.36 | . |
7 | Ni | 3d | 9 | Ni | 3d | 2.36 | . |
7 | Ni | 3d | 10 | Ni | 3d | 4.71 | . |
7 | Ni | 3d | 11 | Ni | 3d | 4.08 | . |
7 | Ni | 3d | 12 | Ni | 3d | 4.08 | . |
8 | Ni | 3d | 9 | Ni | 3d | 2.36 | . |
8 | Ni | 3d | 10 | Ni | 3d | 4.08 | . |
8 | Ni | 3d | 11 | Ni | 3d | 4.71 | . |
8 | Ni | 3d | 12 | Ni | 3d | 4.08 | . |
9 | Ni | 3d | 10 | Ni | 3d | 4.08 | . |
9 | Ni | 3d | 11 | Ni | 3d | 4.08 | . |
9 | Ni | 3d | 12 | Ni | 3d | 4.71 | . |
10 | Ni | 3d | 11 | Ni | 3d | 2.36 | . |
10 | Ni | 3d | 12 | Ni | 3d | 2.36 | . |
11 | Ni | 3d | 12 | Ni | 3d | 2.36 | . |
DFT calculations |
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LMTO-GF calculations |
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References |
Materials Project: mp-1220646 |