Crystal system |
monoclinic |
Space group number |
8 |
Hermann-Mauguin |
Cm |
Hall |
C -2y |
Point group |
m |
Normalized formula |
Ti2(FeCo)3 |
The number of formula units per unit cell |
3 |
The total number of atoms per unit cell |
24 |
The number of inequivalent sites per unit cell |
20 |
Structure search |
AGA search |
a (Å) |
4.7400 |
b (Å) |
4.7407 |
c (Å) |
15.4500 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
300.663 |
Density (g/cm3) |
7.291 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-224.7 meV/atom |
Formation energy above hull |
123.6 meV/atom |
Compounds with the same formula: Ti2(FeCo)3 |
9 entries found |
Compounds with the same elements: Ti-Fe-Co |
10 entries found |
Binary compounds in Ti-Fe system |
4 entries found |
Binary compounds in Ti-Co system |
7 entries found |
Binary compounds in Fe-Co system |
11 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
23.55 μB/cell |
Averaged magnetic moment |
0.98 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.91 T (= 724.2 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic easy axis |
|
Magnetic hardness parameter, κ |
|
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Fe | 1a | 0.000285 | -0.000291 | 0.873222 | 1.92 | . | . |
2 | Fe | 1a | -0.004635 | 0.004645 | 0.623333 | 1.82 | . | . |
3 | Fe | 1a | -0.000456 | 0.000458 | 0.377227 | 1.91 | . | . |
4 | Fe | 1a | 0.333144 | 0.666886 | 0.149982 | 2.67 | . | . |
5 | Fe | 1a | 0.331031 | 0.668962 | 0.849497 | 2.68 | . | . |
6 | Fe | 1a | 0.169229 | 0.830757 | -0.000308 | 1.94 | . | . |
7 | Fe | 2b | 0.168680 | 0.341473 | -0.000295 | 1.94 | . | . |
8 | Fe | 2b | 0.658514 | 0.831306 | -0.000295 | 1.94 | . | . |
9 | Fe | 1a | 0.837973 | 0.162032 | 0.748950 | 1.83 | . | . |
10 | Co | 1a | -0.002624 | 0.002607 | 0.126074 | 1.39 | . | . |
11 | Co | 2b | 0.839281 | 0.654424 | 0.749039 | 1.10 | . | . |
12 | Co | 2b | 0.345582 | 0.160729 | 0.749040 | 1.10 | . | . |
13 | Co | 1a | 0.830224 | 0.169766 | 0.252216 | 1.10 | . | . |
14 | Co | 2b | 0.829696 | 0.665284 | 0.251619 | 1.12 | . | . |
15 | Co | 2b | 0.334712 | 0.170309 | 0.251619 | 1.12 | . | . |
16 | Co | 1a | 0.169468 | 0.830539 | 0.499864 | 0.91 | . | . |
17 | Co | 2b | 0.168935 | 0.340528 | 0.499958 | 0.92 | . | . |
18 | Co | 2b | 0.659480 | 0.831075 | 0.499959 | 0.92 | . | . |
19 | Ti | 1a | 0.330314 | 0.669688 | 0.328859 | -0.46 | . | . |
20 | Ti | 1a | 0.337236 | 0.662775 | 0.670155 | -0.48 | . | . |
21 | Ti | 1a | 0.669001 | 0.331009 | 0.592653 | -0.51 | . | . |
22 | Ti | 1a | 0.664127 | 0.335877 | 0.406480 | -0.51 | . | . |
23 | Ti | 1a | 0.665422 | 0.334571 | 0.900918 | -0.55 | . | . |
24 | Ti | 1a | 0.665380 | 0.334591 | 0.100235 | -0.55 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Fe | 1a | 2 | Fe | 1a | 3.86 | . |
1 | Fe | 1a | 3 | Fe | 1a | 7.66 | . |
1 | Fe | 1a | 4 | Fe | 1a | 5.07 | . |
1 | Fe | 1a | 5 | Fe | 1a | 2.74 | . |
1 | Fe | 1a | 6 | Fe | 1a | 2.40 | . |
1 | Fe | 1a | 7 | Fe | 2b | 2.41 | . |
1 | Fe | 1a | 8 | Fe | 2b | 2.41 | . |
1 | Fe | 1a | 9 | Fe | 1a | 2.34 | . |
1 | Fe | 1a | 10 | Co | 1a | 3.91 | . |
1 | Fe | 1a | 11 | Co | 2b | 2.39 | . |
1 | Fe | 1a | 12 | Co | 2b | 2.39 | . |
1 | Fe | 1a | 13 | Co | 1a | 6.02 | . |
1 | Fe | 1a | 14 | Co | 2b | 6.01 | . |
1 | Fe | 1a | 15 | Co | 2b | 6.01 | . |
1 | Fe | 1a | 16 | Co | 1a | 5.93 | . |
1 | Fe | 1a | 17 | Co | 2b | 5.93 | . |
1 | Fe | 1a | 18 | Co | 2b | 5.93 | . |
1 | Fe | 1a | 19 | Ti | 1a | 7.54 | . |
1 | Fe | 1a | 20 | Ti | 1a | 4.15 | . |
1 | Fe | 1a | 21 | Ti | 1a | 5.12 | . |
1 | Fe | 1a | 22 | Ti | 1a | 7.71 | . |
1 | Fe | 1a | 23 | Ti | 1a | 2.76 | . |
1 | Fe | 1a | 24 | Ti | 1a | 4.44 | . |
2 | Fe | 1a | 3 | Fe | 1a | 3.80 | . |
2 | Fe | 1a | 4 | Fe | 1a | 7.80 | . |
2 | Fe | 1a | 5 | Fe | 1a | 4.43 | . |
2 | Fe | 1a | 6 | Fe | 1a | 5.99 | . |
2 | Fe | 1a | 7 | Fe | 2b | 5.98 | . |
2 | Fe | 1a | 8 | Fe | 2b | 5.98 | . |
2 | Fe | 1a | 9 | Fe | 1a | 2.33 | . |
2 | Fe | 1a | 10 | Co | 1a | 7.68 | . |
2 | Fe | 1a | 11 | Co | 2b | 2.42 | . |
2 | Fe | 1a | 12 | Co | 2b | 2.42 | . |
2 | Fe | 1a | 13 | Co | 1a | 5.89 | . |
2 | Fe | 1a | 14 | Co | 2b | 5.91 | . |
2 | Fe | 1a | 15 | Co | 2b | 5.91 | . |
2 | Fe | 1a | 16 | Co | 1a | 2.38 | . |
2 | Fe | 1a | 17 | Co | 2b | 2.35 | . |
2 | Fe | 1a | 18 | Co | 2b | 2.35 | . |
2 | Fe | 1a | 19 | Ti | 1a | 5.31 | . |
2 | Fe | 1a | 20 | Ti | 1a | 2.80 | . |
2 | Fe | 1a | 21 | Ti | 1a | 2.72 | . |
2 | Fe | 1a | 22 | Ti | 1a | 4.32 | . |
2 | Fe | 1a | 23 | Ti | 1a | 5.07 | . |
2 | Fe | 1a | 24 | Ti | 1a | 7.85 | . |
3 | Fe | 1a | 4 | Fe | 1a | 4.45 | . |
3 | Fe | 1a | 5 | Fe | 1a | 7.79 | . |
3 | Fe | 1a | 6 | Fe | 1a | 6.00 | . |
3 | Fe | 1a | 7 | Fe | 2b | 6.00 | . |
3 | Fe | 1a | 8 | Fe | 2b | 6.00 | . |
3 | Fe | 1a | 9 | Fe | 1a | 5.89 | . |
3 | Fe | 1a | 10 | Co | 1a | 3.88 | . |
3 | Fe | 1a | 11 | Co | 2b | 5.92 | . |
3 | Fe | 1a | 12 | Co | 2b | 5.92 | . |
3 | Fe | 1a | 13 | Co | 1a | 2.38 | . |
3 | Fe | 1a | 14 | Co | 2b | 2.38 | . |
3 | Fe | 1a | 15 | Co | 2b | 2.38 | . |
3 | Fe | 1a | 16 | Co | 1a | 2.35 | . |
3 | Fe | 1a | 17 | Co | 2b | 2.35 | . |
3 | Fe | 1a | 18 | Co | 2b | 2.35 | . |
3 | Fe | 1a | 19 | Ti | 1a | 2.82 | . |
3 | Fe | 1a | 20 | Ti | 1a | 5.28 | . |
3 | Fe | 1a | 21 | Ti | 1a | 4.29 | . |
3 | Fe | 1a | 22 | Ti | 1a | 2.77 | . |
3 | Fe | 1a | 23 | Ti | 1a | 7.85 | . |
3 | Fe | 1a | 24 | Ti | 1a | 5.08 | . |
4 | Fe | 1a | 5 | Fe | 1a | 4.64 | . |
4 | Fe | 1a | 6 | Fe | 1a | 2.68 | . |
4 | Fe | 1a | 7 | Fe | 2b | 2.68 | . |
4 | Fe | 1a | 8 | Fe | 2b | 2.68 | . |
4 | Fe | 1a | 9 | Fe | 1a | 6.63 | . |
4 | Fe | 1a | 10 | Co | 1a | 2.75 | . |
4 | Fe | 1a | 11 | Co | 2b | 6.61 | . |
4 | Fe | 1a | 12 | Co | 2b | 6.61 | . |
4 | Fe | 1a | 13 | Co | 1a | 2.85 | . |
4 | Fe | 1a | 14 | Co | 2b | 2.83 | . |
4 | Fe | 1a | 15 | Co | 2b | 2.83 | . |
4 | Fe | 1a | 16 | Co | 1a | 5.57 | . |
4 | Fe | 1a | 17 | Co | 2b | 5.57 | . |
4 | Fe | 1a | 18 | Co | 2b | 5.57 | . |
4 | Fe | 1a | 19 | Ti | 1a | 2.76 | . |
4 | Fe | 1a | 20 | Ti | 1a | 7.41 | . |
4 | Fe | 1a | 21 | Ti | 1a | 7.36 | . |
4 | Fe | 1a | 22 | Ti | 1a | 4.81 | . |
4 | Fe | 1a | 23 | Ti | 1a | 4.72 | . |
4 | Fe | 1a | 24 | Ti | 1a | 2.83 | . |
5 | Fe | 1a | 6 | Fe | 1a | 2.67 | . |
5 | Fe | 1a | 7 | Fe | 2b | 2.68 | . |
5 | Fe | 1a | 8 | Fe | 2b | 2.68 | . |
5 | Fe | 1a | 9 | Fe | 1a | 2.83 | . |
5 | Fe | 1a | 10 | Co | 1a | 5.07 | . |
5 | Fe | 1a | 11 | Co | 2b | 2.77 | . |
5 | Fe | 1a | 12 | Co | 2b | 2.77 | . |
5 | Fe | 1a | 13 | Co | 1a | 6.66 | . |
5 | Fe | 1a | 14 | Co | 2b | 6.65 | . |
5 | Fe | 1a | 15 | Co | 2b | 6.65 | . |
5 | Fe | 1a | 16 | Co | 1a | 5.56 | . |
5 | Fe | 1a | 17 | Co | 2b | 5.57 | . |
5 | Fe | 1a | 18 | Co | 2b | 5.57 | . |
5 | Fe | 1a | 19 | Ti | 1a | 7.41 | . |
5 | Fe | 1a | 20 | Ti | 1a | 2.77 | . |
5 | Fe | 1a | 21 | Ti | 1a | 4.81 | . |
5 | Fe | 1a | 22 | Ti | 1a | 7.37 | . |
5 | Fe | 1a | 23 | Ti | 1a | 2.85 | . |
5 | Fe | 1a | 24 | Ti | 1a | 4.74 | . |
6 | Fe | 1a | 7 | Fe | 2b | 2.32 | . |
6 | Fe | 1a | 8 | Fe | 2b | 2.32 | . |
6 | Fe | 1a | 9 | Fe | 1a | 4.73 | . |
6 | Fe | 1a | 10 | Co | 1a | 2.41 | . |
6 | Fe | 1a | 11 | Co | 2b | 4.10 | . |
6 | Fe | 1a | 12 | Co | 2b | 4.10 | . |
6 | Fe | 1a | 13 | Co | 1a | 4.75 | . |
6 | Fe | 1a | 14 | Co | 2b | 4.13 | . |
6 | Fe | 1a | 15 | Co | 2b | 4.13 | . |
6 | Fe | 1a | 16 | Co | 1a | 7.72 | . |
6 | Fe | 1a | 17 | Co | 2b | 8.06 | . |
6 | Fe | 1a | 18 | Co | 2b | 8.06 | . |
6 | Fe | 1a | 19 | Ti | 1a | 5.25 | . |
6 | Fe | 1a | 20 | Ti | 1a | 5.27 | . |
6 | Fe | 1a | 21 | Ti | 1a | 6.72 | . |
6 | Fe | 1a | 22 | Ti | 1a | 6.72 | . |
6 | Fe | 1a | 23 | Ti | 1a | 2.82 | . |
6 | Fe | 1a | 24 | Ti | 1a | 2.83 | . |
7 | Fe | 2b | 8 | Fe | 2b | 2.32 | . |
7 | Fe | 2b | 9 | Fe | 1a | 4.11 | . |
7 | Fe | 2b | 10 | Co | 1a | 2.40 | . |
7 | Fe | 2b | 11 | Co | 2b | 4.69 | . |
7 | Fe | 2b | 12 | Co | 2b | 4.14 | . |
7 | Fe | 2b | 13 | Co | 1a | 4.14 | . |
7 | Fe | 2b | 14 | Co | 2b | 4.74 | . |
7 | Fe | 2b | 15 | Co | 2b | 4.13 | . |
7 | Fe | 2b | 16 | Co | 1a | 8.06 | . |
7 | Fe | 2b | 17 | Co | 2b | 7.72 | . |
7 | Fe | 2b | 18 | Co | 2b | 8.06 | . |
7 | Fe | 2b | 19 | Ti | 1a | 5.26 | . |
7 | Fe | 2b | 20 | Ti | 1a | 5.26 | . |
7 | Fe | 2b | 21 | Ti | 1a | 6.71 | . |
7 | Fe | 2b | 22 | Ti | 1a | 6.71 | . |
7 | Fe | 2b | 23 | Ti | 1a | 2.82 | . |
7 | Fe | 2b | 24 | Ti | 1a | 2.83 | . |
8 | Fe | 2b | 9 | Fe | 1a | 4.11 | . |
8 | Fe | 2b | 10 | Co | 1a | 2.40 | . |
8 | Fe | 2b | 11 | Co | 2b | 4.14 | . |
8 | Fe | 2b | 12 | Co | 2b | 4.69 | . |
8 | Fe | 2b | 13 | Co | 1a | 4.14 | . |
8 | Fe | 2b | 14 | Co | 2b | 4.13 | . |
8 | Fe | 2b | 15 | Co | 2b | 4.74 | . |
8 | Fe | 2b | 16 | Co | 1a | 8.06 | . |
8 | Fe | 2b | 17 | Co | 2b | 8.06 | . |
8 | Fe | 2b | 18 | Co | 2b | 7.72 | . |
8 | Fe | 2b | 19 | Ti | 1a | 5.26 | . |
8 | Fe | 2b | 20 | Ti | 1a | 5.26 | . |
8 | Fe | 2b | 21 | Ti | 1a | 6.71 | . |
8 | Fe | 2b | 22 | Ti | 1a | 6.71 | . |
8 | Fe | 2b | 23 | Ti | 1a | 2.82 | . |
8 | Fe | 2b | 24 | Ti | 1a | 2.83 | . |
9 | Fe | 1a | 10 | Co | 1a | 5.97 | . |
9 | Fe | 1a | 11 | Co | 2b | 2.33 | . |
9 | Fe | 1a | 12 | Co | 2b | 2.33 | . |
9 | Fe | 1a | 13 | Co | 1a | 7.67 | . |
9 | Fe | 1a | 14 | Co | 2b | 8.03 | . |
9 | Fe | 1a | 15 | Co | 2b | 8.03 | . |
9 | Fe | 1a | 16 | Co | 1a | 4.71 | . |
9 | Fe | 1a | 17 | Co | 2b | 4.08 | . |
9 | Fe | 1a | 18 | Co | 2b | 4.08 | . |
9 | Fe | 1a | 19 | Ti | 1a | 6.91 | . |
9 | Fe | 1a | 20 | Ti | 1a | 2.66 | . |
9 | Fe | 1a | 21 | Ti | 1a | 2.78 | . |
9 | Fe | 1a | 22 | Ti | 1a | 5.48 | . |
9 | Fe | 1a | 23 | Ti | 1a | 2.74 | . |
9 | Fe | 1a | 24 | Ti | 1a | 5.61 | . |
10 | Co | 1a | 11 | Co | 2b | 6.00 | . |
10 | Co | 1a | 12 | Co | 2b | 6.00 | . |
10 | Co | 1a | 13 | Co | 1a | 2.38 | . |
10 | Co | 1a | 14 | Co | 2b | 2.38 | . |
10 | Co | 1a | 15 | Co | 2b | 2.38 | . |
10 | Co | 1a | 16 | Co | 1a | 5.95 | . |
10 | Co | 1a | 17 | Co | 2b | 5.94 | . |
10 | Co | 1a | 18 | Co | 2b | 5.94 | . |
10 | Co | 1a | 19 | Ti | 1a | 4.16 | . |
10 | Co | 1a | 20 | Ti | 1a | 7.55 | . |
10 | Co | 1a | 21 | Ti | 1a | 7.70 | . |
10 | Co | 1a | 22 | Ti | 1a | 5.12 | . |
10 | Co | 1a | 23 | Ti | 1a | 4.42 | . |
10 | Co | 1a | 24 | Ti | 1a | 2.75 | . |
11 | Co | 2b | 12 | Co | 2b | 2.34 | . |
11 | Co | 2b | 13 | Co | 1a | 8.01 | . |
11 | Co | 2b | 14 | Co | 2b | 7.69 | . |
11 | Co | 2b | 15 | Co | 2b | 8.03 | . |
11 | Co | 2b | 16 | Co | 1a | 4.08 | . |
11 | Co | 2b | 17 | Co | 2b | 4.67 | . |
11 | Co | 2b | 18 | Co | 2b | 4.12 | . |
11 | Co | 2b | 19 | Ti | 1a | 6.88 | . |
11 | Co | 2b | 20 | Ti | 1a | 2.64 | . |
11 | Co | 2b | 21 | Ti | 1a | 2.76 | . |
11 | Co | 2b | 22 | Ti | 1a | 5.45 | . |
11 | Co | 2b | 23 | Ti | 1a | 2.69 | . |
11 | Co | 2b | 24 | Ti | 1a | 5.58 | . |
12 | Co | 2b | 13 | Co | 1a | 8.01 | . |
12 | Co | 2b | 14 | Co | 2b | 8.03 | . |
12 | Co | 2b | 15 | Co | 2b | 7.69 | . |
12 | Co | 2b | 16 | Co | 1a | 4.08 | . |
12 | Co | 2b | 17 | Co | 2b | 4.12 | . |
12 | Co | 2b | 18 | Co | 2b | 4.67 | . |
12 | Co | 2b | 19 | Ti | 1a | 6.88 | . |
12 | Co | 2b | 20 | Ti | 1a | 2.64 | . |
12 | Co | 2b | 21 | Ti | 1a | 2.76 | . |
12 | Co | 2b | 22 | Ti | 1a | 5.45 | . |
12 | Co | 2b | 23 | Ti | 1a | 2.69 | . |
12 | Co | 2b | 24 | Ti | 1a | 5.58 | . |
13 | Co | 1a | 14 | Co | 2b | 2.35 | . |
13 | Co | 1a | 15 | Co | 2b | 2.35 | . |
13 | Co | 1a | 16 | Co | 1a | 4.69 | . |
13 | Co | 1a | 17 | Co | 2b | 4.07 | . |
13 | Co | 1a | 18 | Co | 2b | 4.07 | . |
13 | Co | 1a | 19 | Ti | 1a | 2.65 | . |
13 | Co | 1a | 20 | Ti | 1a | 6.88 | . |
13 | Co | 1a | 21 | Ti | 1a | 5.42 | . |
13 | Co | 1a | 22 | Ti | 1a | 2.75 | . |
13 | Co | 1a | 23 | Ti | 1a | 5.59 | . |
13 | Co | 1a | 24 | Ti | 1a | 2.71 | . |
14 | Co | 2b | 15 | Co | 2b | 2.35 | . |
14 | Co | 2b | 16 | Co | 1a | 4.08 | . |
14 | Co | 2b | 17 | Co | 2b | 4.70 | . |
14 | Co | 2b | 18 | Co | 2b | 4.08 | . |
14 | Co | 2b | 19 | Ti | 1a | 2.65 | . |
14 | Co | 2b | 20 | Ti | 1a | 6.87 | . |
14 | Co | 2b | 21 | Ti | 1a | 5.44 | . |
14 | Co | 2b | 22 | Ti | 1a | 2.75 | . |
14 | Co | 2b | 23 | Ti | 1a | 5.59 | . |
14 | Co | 2b | 24 | Ti | 1a | 2.70 | . |
15 | Co | 2b | 16 | Co | 1a | 4.08 | . |
15 | Co | 2b | 17 | Co | 2b | 4.08 | . |
15 | Co | 2b | 18 | Co | 2b | 4.70 | . |
15 | Co | 2b | 19 | Ti | 1a | 2.65 | . |
15 | Co | 2b | 20 | Ti | 1a | 6.87 | . |
15 | Co | 2b | 21 | Ti | 1a | 5.44 | . |
15 | Co | 2b | 22 | Ti | 1a | 2.75 | . |
15 | Co | 2b | 23 | Ti | 1a | 5.59 | . |
15 | Co | 2b | 24 | Ti | 1a | 2.70 | . |
16 | Co | 1a | 17 | Co | 2b | 2.32 | . |
16 | Co | 1a | 18 | Co | 2b | 2.32 | . |
16 | Co | 1a | 19 | Ti | 1a | 2.95 | . |
16 | Co | 1a | 20 | Ti | 1a | 2.97 | . |
16 | Co | 1a | 21 | Ti | 1a | 2.77 | . |
16 | Co | 1a | 22 | Ti | 1a | 2.78 | . |
16 | Co | 1a | 23 | Ti | 1a | 6.63 | . |
16 | Co | 1a | 24 | Ti | 1a | 6.61 | . |
17 | Co | 2b | 18 | Co | 2b | 2.33 | . |
17 | Co | 2b | 19 | Ti | 1a | 2.97 | . |
17 | Co | 2b | 20 | Ti | 1a | 2.94 | . |
17 | Co | 2b | 21 | Ti | 1a | 2.75 | . |
17 | Co | 2b | 22 | Ti | 1a | 2.77 | . |
17 | Co | 2b | 23 | Ti | 1a | 6.63 | . |
17 | Co | 2b | 24 | Ti | 1a | 6.61 | . |
18 | Co | 2b | 19 | Ti | 1a | 2.97 | . |
18 | Co | 2b | 20 | Ti | 1a | 2.94 | . |
18 | Co | 2b | 21 | Ti | 1a | 2.75 | . |
18 | Co | 2b | 22 | Ti | 1a | 2.77 | . |
18 | Co | 2b | 23 | Ti | 1a | 6.63 | . |
18 | Co | 2b | 24 | Ti | 1a | 6.61 | . |
19 | Ti | 1a | 20 | Ti | 1a | 5.27 | . |
19 | Ti | 1a | 21 | Ti | 1a | 4.90 | . |
19 | Ti | 1a | 22 | Ti | 1a | 2.99 | . |
19 | Ti | 1a | 23 | Ti | 1a | 7.15 | . |
19 | Ti | 1a | 24 | Ti | 1a | 4.46 | . |
20 | Ti | 1a | 21 | Ti | 1a | 2.98 | . |
20 | Ti | 1a | 22 | Ti | 1a | 4.88 | . |
20 | Ti | 1a | 23 | Ti | 1a | 4.47 | . |
20 | Ti | 1a | 24 | Ti | 1a | 7.17 | . |
21 | Ti | 1a | 22 | Ti | 1a | 2.88 | . |
21 | Ti | 1a | 23 | Ti | 1a | 4.76 | . |
21 | Ti | 1a | 24 | Ti | 1a | 7.61 | . |
22 | Ti | 1a | 23 | Ti | 1a | 7.64 | . |
22 | Ti | 1a | 24 | Ti | 1a | 4.73 | . |
23 | Ti | 1a | 24 | Ti | 1a | 3.08 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
J. Phys. D: Appl. Phys. 49, 175002 (2016). DOI: 10.1088/0022-3727/49/17/175002 |