Crystal system |
trigonal |
Space group number |
164 |
Hermann-Mauguin |
P-3m1 |
Hall |
-P 3 2" |
Point group |
-3m |
Normalized formula |
FeS |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
4 |
The number of inequivalent sites per unit cell |
3 |
Structure search |
MP |
a (Å) |
3.3460 |
b (Å) |
3.3460 |
c (Å) |
5.2991 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
51.379 |
Density (g/cm3) |
5.682 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-247.1 meV/atom |
Formation energy above hull |
261.7 meV/atom |
Compounds with the same formula: FeS |
7 entries found |
Compounds with the same elements: Fe-S |
45 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
1.87 μB/cell |
Averaged magnetic moment |
0.47 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.42 T (= 334.2 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
-4.40 MJ/m3 (= -1.41 meV/cell) |
Magnetic easy axis |
ab plane |
Magnetic hardness parameter, κ |
4.25 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Fe | 1a | 0.000000 | 0.000000 | 0.000000 | 2.06 | . | . |
2 | Fe | 1b | 0.000000 | 0.000000 | 0.500000 | -0.30 | . | . |
3 | S | 2d | 0.333333 | 0.666667 | 0.264733 | 0.02 | . | . |
4 | S | 2d | 0.666667 | 0.333333 | 0.735267 | 0.02 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Fe | 1a | 2 | Fe | 1b | 2.65 | . |
1 | Fe | 1a | 3 | S | 2d | 2.39 | . |
1 | Fe | 1a | 4 | S | 2d | 2.39 | . |
2 | Fe | 1b | 3 | S | 2d | 2.30 | . |
2 | Fe | 1b | 4 | S | 2d | 2.30 | . |
3 | S | 2d | 4 | S | 2d | 3.15 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-849057 |