Crystal system |
tetragonal |
Space group number |
139 |
Hermann-Mauguin |
I4/mmm |
Hall |
-I 4 2 |
Point group |
4/mmm |
Normalized formula |
Sc |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
2 |
The number of inequivalent sites per unit cell |
1 |
Structure search |
MP |
a (Å) |
3.8240 |
b (Å) |
3.8240 |
c (Å) |
3.3948 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
49.642 |
Density (g/cm3) |
3.008 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
107.3 meV/atom |
Formation energy above hull |
107.3 meV/atom |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
0.04 μB/cell |
Averaged magnetic moment |
0.02 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.01 T (= 8.0 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 | 2a | 0.000000 | 0.000000 | 0.000000 | 0.01 | . | . |
2 | Sc | 2a | 0.500000 | 0.500000 | 0.500000 | 0.01 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Sc | 2a | 2 | Sc | 2a | 3.19 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-1056366 |