Crystal system |
tetragonal |
Space group number |
140 |
Hermann-Mauguin |
I4/mcm |
Hall |
-I 4 2c |
Point group |
4/mmm |
Normalized formula |
Sc2Co |
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 |
2 |
Structure search |
MP |
a (Å) |
6.3002 |
b (Å) |
6.3002 |
c (Å) |
5.6406 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
223.890 |
Density (g/cm3) |
4.416 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-249.2 meV/atom |
Formation energy above hull |
8.6 meV/atom |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
0.01 μB/cell |
Averaged magnetic moment |
0.00 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.00 T (= 0.0 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic easy axis |
|
Magnetic hardness parameter, κ |
|
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Sc | 8h | 0.822172 | 0.322172 | 0.000000 | 0.00 | . | . |
2 | Sc | 8h | 0.677828 | 0.822172 | 0.000000 | 0.00 | . | . |
3 | Sc | 8h | 0.677828 | 0.177828 | 0.500000 | 0.00 | . | . |
4 | Sc | 8h | 0.822172 | 0.677828 | 0.500000 | 0.00 | . | . |
5 | Sc | 8h | 0.322172 | 0.822172 | 0.500000 | 0.00 | . | . |
6 | Sc | 8h | 0.177828 | 0.322172 | 0.500000 | 0.00 | . | . |
7 | Sc | 8h | 0.177828 | 0.677828 | 0.000000 | 0.00 | . | . |
8 | Sc | 8h | 0.322172 | 0.177828 | 0.000000 | 0.00 | . | . |
9 | Co | 4a | 0.000000 | 0.000000 | 0.250000 | -0.00 | . | . |
10 | Co | 4a | 0.000000 | 0.000000 | 0.750000 | -0.00 | . | . |
11 | Co | 4a | 0.500000 | 0.500000 | 0.750000 | -0.00 | . | . |
12 | Co | 4a | 0.500000 | 0.500000 | 0.250000 | -0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Sc | 8h | 2 | Sc | 8h | 3.28 | . |
1 | Sc | 8h | 3 | Sc | 8h | 3.10 | . |
1 | Sc | 8h | 4 | Sc | 8h | 3.60 | . |
1 | Sc | 8h | 5 | Sc | 8h | 5.27 | . |
1 | Sc | 8h | 6 | Sc | 8h | 3.60 | . |
1 | Sc | 8h | 7 | Sc | 8h | 3.17 | . |
1 | Sc | 8h | 8 | Sc | 8h | 3.28 | . |
1 | Sc | 8h | 9 | Co | 4a | 2.71 | . |
1 | Sc | 8h | 10 | Co | 4a | 2.71 | . |
1 | Sc | 8h | 11 | Co | 4a | 2.71 | . |
1 | Sc | 8h | 12 | Co | 4a | 2.71 | . |
2 | Sc | 8h | 3 | Sc | 8h | 3.60 | . |
2 | Sc | 8h | 4 | Sc | 8h | 3.10 | . |
2 | Sc | 8h | 5 | Sc | 8h | 3.60 | . |
2 | Sc | 8h | 6 | Sc | 8h | 5.27 | . |
2 | Sc | 8h | 7 | Sc | 8h | 3.28 | . |
2 | Sc | 8h | 8 | Sc | 8h | 3.17 | . |
2 | Sc | 8h | 9 | Co | 4a | 2.71 | . |
2 | Sc | 8h | 10 | Co | 4a | 2.71 | . |
2 | Sc | 8h | 11 | Co | 4a | 2.71 | . |
2 | Sc | 8h | 12 | Co | 4a | 2.71 | . |
3 | Sc | 8h | 4 | Sc | 8h | 3.28 | . |
3 | Sc | 8h | 5 | Sc | 8h | 3.17 | . |
3 | Sc | 8h | 6 | Sc | 8h | 3.28 | . |
3 | Sc | 8h | 7 | Sc | 8h | 5.27 | . |
3 | Sc | 8h | 8 | Sc | 8h | 3.60 | . |
3 | Sc | 8h | 9 | Co | 4a | 2.71 | . |
3 | Sc | 8h | 10 | Co | 4a | 2.71 | . |
3 | Sc | 8h | 11 | Co | 4a | 2.71 | . |
3 | Sc | 8h | 12 | Co | 4a | 2.71 | . |
4 | Sc | 8h | 5 | Sc | 8h | 3.28 | . |
4 | Sc | 8h | 6 | Sc | 8h | 3.17 | . |
4 | Sc | 8h | 7 | Sc | 8h | 3.60 | . |
4 | Sc | 8h | 8 | Sc | 8h | 5.27 | . |
4 | Sc | 8h | 9 | Co | 4a | 2.71 | . |
4 | Sc | 8h | 10 | Co | 4a | 2.71 | . |
4 | Sc | 8h | 11 | Co | 4a | 2.71 | . |
4 | Sc | 8h | 12 | Co | 4a | 2.71 | . |
5 | Sc | 8h | 6 | Sc | 8h | 3.28 | . |
5 | Sc | 8h | 7 | Sc | 8h | 3.10 | . |
5 | Sc | 8h | 8 | Sc | 8h | 3.60 | . |
5 | Sc | 8h | 9 | Co | 4a | 2.71 | . |
5 | Sc | 8h | 10 | Co | 4a | 2.71 | . |
5 | Sc | 8h | 11 | Co | 4a | 2.71 | . |
5 | Sc | 8h | 12 | Co | 4a | 2.71 | . |
6 | Sc | 8h | 7 | Sc | 8h | 3.60 | . |
6 | Sc | 8h | 8 | Sc | 8h | 3.10 | . |
6 | Sc | 8h | 9 | Co | 4a | 2.71 | . |
6 | Sc | 8h | 10 | Co | 4a | 2.71 | . |
6 | Sc | 8h | 11 | Co | 4a | 2.71 | . |
6 | Sc | 8h | 12 | Co | 4a | 2.71 | . |
7 | Sc | 8h | 8 | Sc | 8h | 3.28 | . |
7 | Sc | 8h | 9 | Co | 4a | 2.71 | . |
7 | Sc | 8h | 10 | Co | 4a | 2.71 | . |
7 | Sc | 8h | 11 | Co | 4a | 2.71 | . |
7 | Sc | 8h | 12 | Co | 4a | 2.71 | . |
8 | Sc | 8h | 9 | Co | 4a | 2.71 | . |
8 | Sc | 8h | 10 | Co | 4a | 2.71 | . |
8 | Sc | 8h | 11 | Co | 4a | 2.71 | . |
8 | Sc | 8h | 12 | Co | 4a | 2.71 | . |
9 | Co | 4a | 10 | Co | 4a | 2.82 | . |
9 | Co | 4a | 11 | Co | 4a | 5.27 | . |
9 | Co | 4a | 12 | Co | 4a | 4.45 | . |
10 | Co | 4a | 11 | Co | 4a | 4.45 | . |
10 | Co | 4a | 12 | Co | 4a | 5.27 | . |
11 | Co | 4a | 12 | Co | 4a | 2.82 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-30562 |