Crystal system |
hexagonal |
Space group number |
194 |
Hermann-Mauguin |
P6_3/mmc |
Hall |
-P 6c 2c |
Point group |
6/mmm |
Normalized formula |
MnNiGe |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
6 |
The number of inequivalent sites per unit cell |
3 |
Structure search |
MP |
a (Å) |
4.0906 |
b (Å) |
4.0906 |
c (Å) |
5.2906 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
76.669 |
Density (g/cm3) |
8.069 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-210.6 meV/atom |
Formation energy above hull |
|
Compounds with the same formula: MnNiGe |
4 entries found |
Compounds with the same elements: Mn-Ni-Ge |
6 entries found |
Binary compounds in Mn-Ni system |
5 entries found |
Binary compounds in Mn-Ge system |
14 entries found |
Binary compounds in Ni-Ge system |
12 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
5.93 μB/cell |
Averaged magnetic moment |
0.99 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.90 T (= 716.2 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
0.18 MJ/m3 (= 0.09 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.52 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Mn | 2a | 0.000000 | 0.000000 | 0.500000 | 2.89 | . | . |
2 | Mn | 2a | 0.000000 | 0.000000 | 0.000000 | 2.89 | . | . |
3 | Ni | 2d | 0.333333 | 0.666667 | 0.750000 | 0.15 | . | . |
4 | Ni | 2d | 0.666667 | 0.333333 | 0.250000 | 0.15 | . | . |
5 | Ge | 2c | 0.666667 | 0.333333 | 0.750000 | -0.07 | . | . |
6 | Ge | 2c | 0.333333 | 0.666667 | 0.250000 | -0.07 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Mn | 2a | 2 | Mn | 2a | 2.65 | . |
1 | Mn | 2a | 3 | Ni | 2d | 2.71 | . |
1 | Mn | 2a | 4 | Ni | 2d | 2.71 | . |
1 | Mn | 2a | 5 | Ge | 2c | 2.71 | . |
1 | Mn | 2a | 6 | Ge | 2c | 2.71 | . |
2 | Mn | 2a | 3 | Ni | 2d | 2.71 | . |
2 | Mn | 2a | 4 | Ni | 2d | 2.71 | . |
2 | Mn | 2a | 5 | Ge | 2c | 2.71 | . |
2 | Mn | 2a | 6 | Ge | 2c | 2.71 | . |
3 | Ni | 2d | 4 | Ni | 2d | 3.55 | . |
3 | Ni | 2d | 5 | Ge | 2c | 2.36 | . |
3 | Ni | 2d | 6 | Ge | 2c | 2.65 | . |
4 | Ni | 2d | 5 | Ge | 2c | 2.65 | . |
4 | Ni | 2d | 6 | Ge | 2c | 2.36 | . |
5 | Ge | 2c | 6 | Ge | 2c | 3.55 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-21090 |