Crystal system |
hexagonal |
Space group number |
194 |
Hermann-Mauguin |
P6_3/mmc |
Hall |
-P 6c 2c |
Point group |
6/mmm |
Normalized formula |
TiCr2 |
The number of formula units per unit cell |
4 |
The total number of atoms per unit cell |
12 |
The number of inequivalent sites per unit cell |
3 |
Structure search |
MP |
a (Å) |
4.8837 |
b (Å) |
4.8837 |
c (Å) |
7.8275 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
161.677 |
Density (g/cm3) |
6.239 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-98.2 meV/atom |
Formation energy above hull |
17.5 meV/atom |
DFT calculations (details) | |
---|---|
Magnetic ordering |
non-magnetic |
Total magnetic moment |
0.00 μB/cell |
Averaged magnetic moment |
0.00 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.00 T (= 0.0 emu/cm3) |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Ti | 4f | 0.333333 | 0.666667 | 0.439369 | -0.00 | . | . |
2 | Ti | 4f | 0.666667 | 0.333333 | 0.939369 | -0.00 | . | . |
3 | Ti | 4f | 0.666667 | 0.333333 | 0.560631 | -0.00 | . | . |
4 | Ti | 4f | 0.333333 | 0.666667 | 0.060631 | -0.00 | . | . |
5 | Cr | 6h | 0.659769 | 0.829885 | 0.750000 | 0.00 | . | . |
6 | Cr | 6h | 0.340231 | 0.170115 | 0.250000 | 0.00 | . | . |
7 | Cr | 6h | 0.829885 | 0.170115 | 0.250000 | 0.00 | . | . |
8 | Cr | 6h | 0.170115 | 0.340231 | 0.750000 | 0.00 | . | . |
9 | Cr | 6h | 0.170115 | 0.829885 | 0.750000 | 0.00 | . | . |
10 | Cr | 6h | 0.829885 | 0.659769 | 0.250000 | 0.00 | . | . |
11 | Cr | 2a | 0.000000 | 0.000000 | 0.500000 | -0.00 | . | . |
12 | Cr | 2a | 0.000000 | 0.000000 | 0.000000 | -0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Ti | 4f | 2 | Ti | 4f | 4.82 | . |
1 | Ti | 4f | 3 | Ti | 4f | 2.98 | . |
1 | Ti | 4f | 4 | Ti | 4f | 2.96 | . |
1 | Ti | 4f | 5 | Cr | 6h | 2.80 | . |
1 | Ti | 4f | 6 | Cr | 6h | 2.86 | . |
1 | Ti | 4f | 7 | Cr | 6h | 2.86 | . |
1 | Ti | 4f | 8 | Cr | 6h | 2.80 | . |
1 | Ti | 4f | 9 | Cr | 6h | 2.80 | . |
1 | Ti | 4f | 10 | Cr | 6h | 2.86 | . |
1 | Ti | 4f | 11 | Cr | 2a | 2.86 | . |
1 | Ti | 4f | 12 | Cr | 2a | 4.45 | . |
2 | Ti | 4f | 3 | Ti | 4f | 2.96 | . |
2 | Ti | 4f | 4 | Ti | 4f | 2.98 | . |
2 | Ti | 4f | 5 | Cr | 6h | 2.86 | . |
2 | Ti | 4f | 6 | Cr | 6h | 2.80 | . |
2 | Ti | 4f | 7 | Cr | 6h | 2.80 | . |
2 | Ti | 4f | 8 | Cr | 6h | 2.86 | . |
2 | Ti | 4f | 9 | Cr | 6h | 2.86 | . |
2 | Ti | 4f | 10 | Cr | 6h | 2.80 | . |
2 | Ti | 4f | 11 | Cr | 2a | 4.45 | . |
2 | Ti | 4f | 12 | Cr | 2a | 2.86 | . |
3 | Ti | 4f | 4 | Ti | 4f | 4.82 | . |
3 | Ti | 4f | 5 | Cr | 6h | 2.86 | . |
3 | Ti | 4f | 6 | Cr | 6h | 2.80 | . |
3 | Ti | 4f | 7 | Cr | 6h | 2.80 | . |
3 | Ti | 4f | 8 | Cr | 6h | 2.86 | . |
3 | Ti | 4f | 9 | Cr | 6h | 2.86 | . |
3 | Ti | 4f | 10 | Cr | 6h | 2.80 | . |
3 | Ti | 4f | 11 | Cr | 2a | 2.86 | . |
3 | Ti | 4f | 12 | Cr | 2a | 4.45 | . |
4 | Ti | 4f | 5 | Cr | 6h | 2.80 | . |
4 | Ti | 4f | 6 | Cr | 6h | 2.86 | . |
4 | Ti | 4f | 7 | Cr | 6h | 2.86 | . |
4 | Ti | 4f | 8 | Cr | 6h | 2.80 | . |
4 | Ti | 4f | 9 | Cr | 6h | 2.80 | . |
4 | Ti | 4f | 10 | Cr | 6h | 2.86 | . |
4 | Ti | 4f | 11 | Cr | 2a | 4.45 | . |
4 | Ti | 4f | 12 | Cr | 2a | 2.86 | . |
5 | Cr | 6h | 6 | Cr | 6h | 4.81 | . |
5 | Cr | 6h | 7 | Cr | 6h | 4.17 | . |
5 | Cr | 6h | 8 | Cr | 6h | 2.39 | . |
5 | Cr | 6h | 9 | Cr | 6h | 2.39 | . |
5 | Cr | 6h | 10 | Cr | 6h | 4.17 | . |
5 | Cr | 6h | 11 | Cr | 2a | 2.43 | . |
5 | Cr | 6h | 12 | Cr | 2a | 2.43 | . |
6 | Cr | 6h | 7 | Cr | 6h | 2.39 | . |
6 | Cr | 6h | 8 | Cr | 6h | 4.17 | . |
6 | Cr | 6h | 9 | Cr | 6h | 4.17 | . |
6 | Cr | 6h | 10 | Cr | 6h | 2.39 | . |
6 | Cr | 6h | 11 | Cr | 2a | 2.43 | . |
6 | Cr | 6h | 12 | Cr | 2a | 2.43 | . |
7 | Cr | 6h | 8 | Cr | 6h | 4.17 | . |
7 | Cr | 6h | 9 | Cr | 6h | 4.81 | . |
7 | Cr | 6h | 10 | Cr | 6h | 2.39 | . |
7 | Cr | 6h | 11 | Cr | 2a | 2.43 | . |
7 | Cr | 6h | 12 | Cr | 2a | 2.43 | . |
8 | Cr | 6h | 9 | Cr | 6h | 2.39 | . |
8 | Cr | 6h | 10 | Cr | 6h | 4.81 | . |
8 | Cr | 6h | 11 | Cr | 2a | 2.43 | . |
8 | Cr | 6h | 12 | Cr | 2a | 2.43 | . |
9 | Cr | 6h | 10 | Cr | 6h | 4.17 | . |
9 | Cr | 6h | 11 | Cr | 2a | 2.43 | . |
9 | Cr | 6h | 12 | Cr | 2a | 2.43 | . |
10 | Cr | 6h | 11 | Cr | 2a | 2.43 | . |
10 | Cr | 6h | 12 | Cr | 2a | 2.43 | . |
11 | Cr | 2a | 12 | Cr | 2a | 3.91 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-1589 |