Crystal system |
hexagonal |
Space group number |
194 |
Hermann-Mauguin |
P6_3/mmc |
Hall |
-P 6c 2c |
Point group |
6/mmm |
Normalized formula |
MnZn3 |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
8 |
The number of inequivalent sites per unit cell |
2 |
Structure search |
MP |
a (Å) |
5.4726 |
b (Å) |
5.4726 |
c (Å) |
4.3506 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
112.843 |
Density (g/cm3) |
7.392 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-9.6 meV/atom |
Formation energy above hull |
9.5 meV/atom |
Compounds with the same formula: MnZn3 |
4 entries found |
Compounds with the same elements: Mn-Zn |
10 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
6.32 μB/cell |
Averaged magnetic moment |
0.79 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.65 T (= 517.3 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
0.12 MJ/m3 (= 0.09 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.60 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Mn | 2d | 0.666667 | 0.333333 | 0.250000 | 3.24 | . | . |
2 | Mn | 2d | 0.333333 | 0.666667 | 0.750000 | 3.24 | . | . |
3 | Zn | 6h | 0.831608 | 0.168392 | 0.750000 | -0.04 | . | . |
4 | Zn | 6h | 0.336784 | 0.168392 | 0.750000 | -0.04 | . | . |
5 | Zn | 6h | 0.831608 | 0.663216 | 0.750000 | -0.04 | . | . |
6 | Zn | 6h | 0.168392 | 0.831608 | 0.250000 | -0.04 | . | . |
7 | Zn | 6h | 0.663216 | 0.831608 | 0.250000 | -0.04 | . | . |
8 | Zn | 6h | 0.168392 | 0.336784 | 0.250000 | -0.04 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Mn | 2d | 2 | Mn | 2d | 3.84 | . |
1 | Mn | 2d | 3 | Zn | 6h | 2.68 | . |
1 | Mn | 2d | 4 | Zn | 6h | 2.68 | . |
1 | Mn | 2d | 5 | Zn | 6h | 2.68 | . |
1 | Mn | 2d | 6 | Zn | 6h | 2.74 | . |
1 | Mn | 2d | 7 | Zn | 6h | 2.74 | . |
1 | Mn | 2d | 8 | Zn | 6h | 2.74 | . |
2 | Mn | 2d | 3 | Zn | 6h | 2.74 | . |
2 | Mn | 2d | 4 | Zn | 6h | 2.74 | . |
2 | Mn | 2d | 5 | Zn | 6h | 2.74 | . |
2 | Mn | 2d | 6 | Zn | 6h | 2.68 | . |
2 | Mn | 2d | 7 | Zn | 6h | 2.68 | . |
2 | Mn | 2d | 8 | Zn | 6h | 2.68 | . |
3 | Zn | 6h | 4 | Zn | 6h | 2.71 | . |
3 | Zn | 6h | 5 | Zn | 6h | 2.71 | . |
3 | Zn | 6h | 6 | Zn | 6h | 3.82 | . |
3 | Zn | 6h | 7 | Zn | 6h | 2.70 | . |
3 | Zn | 6h | 8 | Zn | 6h | 2.70 | . |
4 | Zn | 6h | 5 | Zn | 6h | 2.71 | . |
4 | Zn | 6h | 6 | Zn | 6h | 2.70 | . |
4 | Zn | 6h | 7 | Zn | 6h | 3.82 | . |
4 | Zn | 6h | 8 | Zn | 6h | 2.70 | . |
5 | Zn | 6h | 6 | Zn | 6h | 2.70 | . |
5 | Zn | 6h | 7 | Zn | 6h | 2.70 | . |
5 | Zn | 6h | 8 | Zn | 6h | 3.82 | . |
6 | Zn | 6h | 7 | Zn | 6h | 2.71 | . |
6 | Zn | 6h | 8 | Zn | 6h | 2.71 | . |
7 | Zn | 6h | 8 | Zn | 6h | 2.71 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-975079 |