Crystal system |
hexagonal |
Space group number |
187 |
Hermann-Mauguin |
P-6m2 |
Hall |
P -6 2 |
Point group |
-6m2 |
Normalized formula |
FeSi |
The number of formula units per unit cell |
1 |
The total number of atoms per unit cell |
2 |
The number of inequivalent sites per unit cell |
2 |
Structure search |
AGA search |
a (Å) |
2.7384 |
b (Å) |
2.7384 |
c (Å) |
3.5030 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
22.749 |
Density (g/cm3) |
6.126 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-334.0 meV/atom |
Formation energy above hull |
177.2 meV/atom |
Compounds with the same formula: FeSi |
4 entries found |
Compounds with the same elements: Fe-Si |
47 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
0.70 μB/cell |
Averaged magnetic moment |
0.35 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.36 T (= 286.5 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
0.74 MJ/m3 (= 0.10 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
2.69 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Fe | 1a | 0.000000 | 0.000000 | 0.000000 | 0.74 | . | . |
2 | Si | 1f | 0.666667 | 0.333333 | 0.500000 | -0.03 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Fe | 1a | 2 | Si | 1f | 2.36 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
J. App. Phys. 124, 073901 (2018). DOI: 10.1063/1.5036992 |