Crystal system |
monoclinic |
Space group number |
8 |
Hermann-Mauguin |
Cm |
Hall |
C -2y |
Point group |
m |
Normalized formula |
Zr2Co10C |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
26 |
The number of inequivalent sites per unit cell |
9 |
Structure search |
AGA search |
a (Å) |
4.7350 |
b (Å) |
8.0591 |
c (Å) |
8.2780 |
α (deg.) |
90.000 |
β (deg.) |
101.608 |
γ (deg.) |
90.000 |
Volume (Å3) |
309.429 |
Density (g/cm3) |
8.412 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-153.1 meV/atom |
Formation energy above hull |
76.4 meV/atom |
Compounds with the same formula: Zr2Co10C |
7 entries found |
Compounds with the same elements: Zr-Co-C |
55 entries found |
Binary compounds in Zr-Co system |
42 entries found |
Binary compounds in Zr-C system |
6 entries found |
Binary compounds in Co-C system |
2 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
19.62 μB/cell |
Averaged magnetic moment |
0.75 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.74 T (= 588.9 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
0.71 MJ/m3 (= 1.37 meV/cell) |
Magnetic anisotropy constant, Kb-c |
0.38 MJ/m3 (= 0.73 meV/cell) |
Magnetic anisotropy constant, Kb-a |
-0.33 MJ/m3 (= -0.64 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
1.28 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | C | 2a | 0.441360 | 0.000000 | 0.102830 | -0.06 | . | . |
2 | C | 2a | 0.941360 | 0.500000 | 0.102830 | -0.06 | . | . |
3 | Co | 4b | 0.977530 | 0.249070 | 0.510480 | 1.07 | . | . |
4 | Co | 4b | 0.977530 | 0.750930 | 0.510480 | 1.07 | . | . |
5 | Co | 4b | 0.477530 | 0.749070 | 0.510480 | 1.07 | . | . |
6 | Co | 4b | 0.477530 | 0.250930 | 0.510480 | 1.07 | . | . |
7 | Co | 4b | 0.711520 | 0.320930 | 0.006800 | 1.09 | . | . |
8 | Co | 4b | 0.711520 | 0.679070 | 0.006800 | 1.09 | . | . |
9 | Co | 4b | 0.211520 | 0.820930 | 0.006800 | 1.09 | . | . |
10 | Co | 4b | 0.211520 | 0.179070 | 0.006800 | 1.09 | . | . |
11 | Co | 4b | 0.315500 | 0.331840 | 0.768710 | 1.20 | . | . |
12 | Co | 4b | 0.315500 | 0.668160 | 0.768710 | 1.20 | . | . |
13 | Co | 4b | 0.815500 | 0.831840 | 0.768710 | 1.20 | . | . |
14 | Co | 4b | 0.815500 | 0.168160 | 0.768710 | 1.20 | . | . |
15 | Co | 4b | 0.133030 | 0.335650 | 0.254260 | 0.85 | . | . |
16 | Co | 4b | 0.133030 | 0.664350 | 0.254260 | 0.85 | . | . |
17 | Co | 4b | 0.633030 | 0.835650 | 0.254260 | 0.85 | . | . |
18 | Co | 4b | 0.633030 | 0.164350 | 0.254260 | 0.85 | . | . |
19 | Co | 2a | 0.725510 | 0.000000 | 0.516430 | 1.20 | . | . |
20 | Co | 2a | 0.225510 | 0.500000 | 0.516430 | 1.20 | . | . |
21 | Co | 2a | 0.760790 | 0.000000 | 0.005700 | 0.83 | . | . |
22 | Co | 2a | 0.260790 | 0.500000 | 0.005700 | 0.83 | . | . |
23 | Zr | 2a | 0.298940 | 0.000000 | 0.721400 | -0.18 | . | . |
24 | Zr | 2a | 0.798940 | 0.500000 | 0.721400 | -0.18 | . | . |
25 | Zr | 2a | 0.150310 | 0.000000 | 0.309800 | -0.15 | . | . |
26 | Zr | 2a | 0.650310 | 0.500000 | 0.309800 | -0.15 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | C | 2a | 2 | C | 2a | 4.67 | . |
1 | C | 2a | 3 | Co | 4b | 4.29 | . |
1 | C | 2a | 4 | Co | 4b | 4.29 | . |
1 | C | 2a | 5 | Co | 4b | 3.91 | . |
1 | C | 2a | 6 | Co | 4b | 3.91 | . |
1 | C | 2a | 7 | Co | 4b | 3.06 | . |
1 | C | 2a | 8 | Co | 4b | 3.06 | . |
1 | C | 2a | 9 | Co | 4b | 1.88 | . |
1 | C | 2a | 10 | Co | 4b | 1.88 | . |
1 | C | 2a | 11 | Co | 4b | 3.81 | . |
1 | C | 2a | 12 | Co | 4b | 3.81 | . |
1 | C | 2a | 13 | Co | 4b | 3.82 | . |
1 | C | 2a | 14 | Co | 4b | 3.82 | . |
1 | C | 2a | 15 | Co | 4b | 3.43 | . |
1 | C | 2a | 16 | Co | 4b | 3.43 | . |
1 | C | 2a | 17 | Co | 4b | 1.92 | . |
1 | C | 2a | 18 | Co | 4b | 1.92 | . |
1 | C | 2a | 19 | Co | 2a | 3.42 | . |
1 | C | 2a | 20 | Co | 2a | 5.51 | . |
1 | C | 2a | 21 | Co | 2a | 1.85 | . |
1 | C | 2a | 22 | Co | 2a | 4.16 | . |
1 | C | 2a | 23 | Zr | 2a | 3.09 | . |
1 | C | 2a | 24 | Zr | 2a | 5.59 | . |
1 | C | 2a | 25 | Zr | 2a | 2.41 | . |
1 | C | 2a | 26 | Zr | 2a | 4.41 | . |
2 | C | 2a | 3 | Co | 4b | 3.91 | . |
2 | C | 2a | 4 | Co | 4b | 3.91 | . |
2 | C | 2a | 5 | Co | 4b | 4.29 | . |
2 | C | 2a | 6 | Co | 4b | 4.29 | . |
2 | C | 2a | 7 | Co | 4b | 1.88 | . |
2 | C | 2a | 8 | Co | 4b | 1.88 | . |
2 | C | 2a | 9 | Co | 4b | 3.06 | . |
2 | C | 2a | 10 | Co | 4b | 3.06 | . |
2 | C | 2a | 11 | Co | 4b | 3.82 | . |
2 | C | 2a | 12 | Co | 4b | 3.82 | . |
2 | C | 2a | 13 | Co | 4b | 3.81 | . |
2 | C | 2a | 14 | Co | 4b | 3.81 | . |
2 | C | 2a | 15 | Co | 4b | 1.92 | . |
2 | C | 2a | 16 | Co | 4b | 1.92 | . |
2 | C | 2a | 17 | Co | 4b | 3.43 | . |
2 | C | 2a | 18 | Co | 4b | 3.43 | . |
2 | C | 2a | 19 | Co | 2a | 5.51 | . |
2 | C | 2a | 20 | Co | 2a | 3.42 | . |
2 | C | 2a | 21 | Co | 2a | 4.16 | . |
2 | C | 2a | 22 | Co | 2a | 1.85 | . |
2 | C | 2a | 23 | Zr | 2a | 5.59 | . |
2 | C | 2a | 24 | Zr | 2a | 3.09 | . |
2 | C | 2a | 25 | Zr | 2a | 4.41 | . |
2 | C | 2a | 26 | Zr | 2a | 2.41 | . |
3 | Co | 4b | 4 | Co | 4b | 4.01 | . |
3 | Co | 4b | 5 | Co | 4b | 4.67 | . |
3 | Co | 4b | 6 | Co | 4b | 2.37 | . |
3 | Co | 4b | 7 | Co | 4b | 4.15 | . |
3 | Co | 4b | 8 | Co | 4b | 5.37 | . |
3 | Co | 4b | 9 | Co | 4b | 5.31 | . |
3 | Co | 4b | 10 | Co | 4b | 4.07 | . |
3 | Co | 4b | 11 | Co | 4b | 2.49 | . |
3 | Co | 4b | 12 | Co | 4b | 4.14 | . |
3 | Co | 4b | 13 | Co | 4b | 4.14 | . |
3 | Co | 4b | 14 | Co | 4b | 2.50 | . |
3 | Co | 4b | 15 | Co | 4b | 2.48 | . |
3 | Co | 4b | 16 | Co | 4b | 4.11 | . |
3 | Co | 4b | 17 | Co | 4b | 4.11 | . |
3 | Co | 4b | 18 | Co | 4b | 2.50 | . |
3 | Co | 4b | 19 | Co | 2a | 2.34 | . |
3 | Co | 4b | 20 | Co | 2a | 2.33 | . |
3 | Co | 4b | 21 | Co | 2a | 4.56 | . |
3 | Co | 4b | 22 | Co | 2a | 4.53 | . |
3 | Co | 4b | 23 | Zr | 2a | 2.89 | . |
3 | Co | 4b | 24 | Zr | 2a | 2.91 | . |
3 | Co | 4b | 25 | Zr | 2a | 2.83 | . |
3 | Co | 4b | 26 | Zr | 2a | 2.87 | . |
4 | Co | 4b | 5 | Co | 4b | 2.37 | . |
4 | Co | 4b | 6 | Co | 4b | 4.67 | . |
4 | Co | 4b | 7 | Co | 4b | 5.37 | . |
4 | Co | 4b | 8 | Co | 4b | 4.15 | . |
4 | Co | 4b | 9 | Co | 4b | 4.07 | . |
4 | Co | 4b | 10 | Co | 4b | 5.31 | . |
4 | Co | 4b | 11 | Co | 4b | 4.14 | . |
4 | Co | 4b | 12 | Co | 4b | 2.49 | . |
4 | Co | 4b | 13 | Co | 4b | 2.50 | . |
4 | Co | 4b | 14 | Co | 4b | 4.14 | . |
4 | Co | 4b | 15 | Co | 4b | 4.11 | . |
4 | Co | 4b | 16 | Co | 4b | 2.48 | . |
4 | Co | 4b | 17 | Co | 4b | 2.50 | . |
4 | Co | 4b | 18 | Co | 4b | 4.11 | . |
4 | Co | 4b | 19 | Co | 2a | 2.34 | . |
4 | Co | 4b | 20 | Co | 2a | 2.33 | . |
4 | Co | 4b | 21 | Co | 2a | 4.56 | . |
4 | Co | 4b | 22 | Co | 2a | 4.53 | . |
4 | Co | 4b | 23 | Zr | 2a | 2.89 | . |
4 | Co | 4b | 24 | Zr | 2a | 2.91 | . |
4 | Co | 4b | 25 | Zr | 2a | 2.83 | . |
4 | Co | 4b | 26 | Zr | 2a | 2.87 | . |
5 | Co | 4b | 6 | Co | 4b | 4.01 | . |
5 | Co | 4b | 7 | Co | 4b | 5.31 | . |
5 | Co | 4b | 8 | Co | 4b | 4.07 | . |
5 | Co | 4b | 9 | Co | 4b | 4.15 | . |
5 | Co | 4b | 10 | Co | 4b | 5.37 | . |
5 | Co | 4b | 11 | Co | 4b | 4.14 | . |
5 | Co | 4b | 12 | Co | 4b | 2.50 | . |
5 | Co | 4b | 13 | Co | 4b | 2.49 | . |
5 | Co | 4b | 14 | Co | 4b | 4.14 | . |
5 | Co | 4b | 15 | Co | 4b | 4.11 | . |
5 | Co | 4b | 16 | Co | 4b | 2.50 | . |
5 | Co | 4b | 17 | Co | 4b | 2.48 | . |
5 | Co | 4b | 18 | Co | 4b | 4.11 | . |
5 | Co | 4b | 19 | Co | 2a | 2.33 | . |
5 | Co | 4b | 20 | Co | 2a | 2.34 | . |
5 | Co | 4b | 21 | Co | 2a | 4.53 | . |
5 | Co | 4b | 22 | Co | 2a | 4.56 | . |
5 | Co | 4b | 23 | Zr | 2a | 2.91 | . |
5 | Co | 4b | 24 | Zr | 2a | 2.89 | . |
5 | Co | 4b | 25 | Zr | 2a | 2.87 | . |
5 | Co | 4b | 26 | Zr | 2a | 2.83 | . |
6 | Co | 4b | 7 | Co | 4b | 4.07 | . |
6 | Co | 4b | 8 | Co | 4b | 5.31 | . |
6 | Co | 4b | 9 | Co | 4b | 5.37 | . |
6 | Co | 4b | 10 | Co | 4b | 4.15 | . |
6 | Co | 4b | 11 | Co | 4b | 2.50 | . |
6 | Co | 4b | 12 | Co | 4b | 4.14 | . |
6 | Co | 4b | 13 | Co | 4b | 4.14 | . |
6 | Co | 4b | 14 | Co | 4b | 2.49 | . |
6 | Co | 4b | 15 | Co | 4b | 2.50 | . |
6 | Co | 4b | 16 | Co | 4b | 4.11 | . |
6 | Co | 4b | 17 | Co | 4b | 4.11 | . |
6 | Co | 4b | 18 | Co | 4b | 2.48 | . |
6 | Co | 4b | 19 | Co | 2a | 2.33 | . |
6 | Co | 4b | 20 | Co | 2a | 2.34 | . |
6 | Co | 4b | 21 | Co | 2a | 4.53 | . |
6 | Co | 4b | 22 | Co | 2a | 4.56 | . |
6 | Co | 4b | 23 | Zr | 2a | 2.91 | . |
6 | Co | 4b | 24 | Zr | 2a | 2.89 | . |
6 | Co | 4b | 25 | Zr | 2a | 2.87 | . |
6 | Co | 4b | 26 | Zr | 2a | 2.83 | . |
7 | Co | 4b | 8 | Co | 4b | 2.89 | . |
7 | Co | 4b | 9 | Co | 4b | 4.67 | . |
7 | Co | 4b | 10 | Co | 4b | 2.63 | . |
7 | Co | 4b | 11 | Co | 4b | 2.43 | . |
7 | Co | 4b | 12 | Co | 4b | 3.71 | . |
7 | Co | 4b | 13 | Co | 4b | 4.48 | . |
7 | Co | 4b | 14 | Co | 4b | 2.46 | . |
7 | Co | 4b | 15 | Co | 4b | 2.56 | . |
7 | Co | 4b | 16 | Co | 4b | 3.77 | . |
7 | Co | 4b | 17 | Co | 4b | 4.46 | . |
7 | Co | 4b | 18 | Co | 4b | 2.50 | . |
7 | Co | 4b | 19 | Co | 2a | 4.82 | . |
7 | Co | 4b | 20 | Co | 2a | 4.48 | . |
7 | Co | 4b | 21 | Co | 2a | 2.60 | . |
7 | Co | 4b | 22 | Co | 2a | 2.57 | . |
7 | Co | 4b | 23 | Zr | 2a | 3.77 | . |
7 | Co | 4b | 24 | Zr | 2a | 2.87 | . |
7 | Co | 4b | 25 | Zr | 2a | 3.90 | . |
7 | Co | 4b | 26 | Zr | 2a | 2.96 | . |
8 | Co | 4b | 9 | Co | 4b | 2.63 | . |
8 | Co | 4b | 10 | Co | 4b | 4.67 | . |
8 | Co | 4b | 11 | Co | 4b | 3.71 | . |
8 | Co | 4b | 12 | Co | 4b | 2.43 | . |
8 | Co | 4b | 13 | Co | 4b | 2.46 | . |
8 | Co | 4b | 14 | Co | 4b | 4.48 | . |
8 | Co | 4b | 15 | Co | 4b | 3.77 | . |
8 | Co | 4b | 16 | Co | 4b | 2.56 | . |
8 | Co | 4b | 17 | Co | 4b | 2.50 | . |
8 | Co | 4b | 18 | Co | 4b | 4.46 | . |
8 | Co | 4b | 19 | Co | 2a | 4.82 | . |
8 | Co | 4b | 20 | Co | 2a | 4.48 | . |
8 | Co | 4b | 21 | Co | 2a | 2.60 | . |
8 | Co | 4b | 22 | Co | 2a | 2.57 | . |
8 | Co | 4b | 23 | Zr | 2a | 3.77 | . |
8 | Co | 4b | 24 | Zr | 2a | 2.87 | . |
8 | Co | 4b | 25 | Zr | 2a | 3.90 | . |
8 | Co | 4b | 26 | Zr | 2a | 2.96 | . |
9 | Co | 4b | 10 | Co | 4b | 2.89 | . |
9 | Co | 4b | 11 | Co | 4b | 4.48 | . |
9 | Co | 4b | 12 | Co | 4b | 2.46 | . |
9 | Co | 4b | 13 | Co | 4b | 2.43 | . |
9 | Co | 4b | 14 | Co | 4b | 3.71 | . |
9 | Co | 4b | 15 | Co | 4b | 4.46 | . |
9 | Co | 4b | 16 | Co | 4b | 2.50 | . |
9 | Co | 4b | 17 | Co | 4b | 2.56 | . |
9 | Co | 4b | 18 | Co | 4b | 3.77 | . |
9 | Co | 4b | 19 | Co | 2a | 4.48 | . |
9 | Co | 4b | 20 | Co | 2a | 4.82 | . |
9 | Co | 4b | 21 | Co | 2a | 2.57 | . |
9 | Co | 4b | 22 | Co | 2a | 2.60 | . |
9 | Co | 4b | 23 | Zr | 2a | 2.87 | . |
9 | Co | 4b | 24 | Zr | 2a | 3.77 | . |
9 | Co | 4b | 25 | Zr | 2a | 2.96 | . |
9 | Co | 4b | 26 | Zr | 2a | 3.90 | . |
10 | Co | 4b | 11 | Co | 4b | 2.46 | . |
10 | Co | 4b | 12 | Co | 4b | 4.48 | . |
10 | Co | 4b | 13 | Co | 4b | 3.71 | . |
10 | Co | 4b | 14 | Co | 4b | 2.43 | . |
10 | Co | 4b | 15 | Co | 4b | 2.50 | . |
10 | Co | 4b | 16 | Co | 4b | 4.46 | . |
10 | Co | 4b | 17 | Co | 4b | 3.77 | . |
10 | Co | 4b | 18 | Co | 4b | 2.56 | . |
10 | Co | 4b | 19 | Co | 2a | 4.48 | . |
10 | Co | 4b | 20 | Co | 2a | 4.82 | . |
10 | Co | 4b | 21 | Co | 2a | 2.57 | . |
10 | Co | 4b | 22 | Co | 2a | 2.60 | . |
10 | Co | 4b | 23 | Zr | 2a | 2.87 | . |
10 | Co | 4b | 24 | Zr | 2a | 3.77 | . |
10 | Co | 4b | 25 | Zr | 2a | 2.96 | . |
10 | Co | 4b | 26 | Zr | 2a | 3.90 | . |
11 | Co | 4b | 12 | Co | 4b | 2.71 | . |
11 | Co | 4b | 13 | Co | 4b | 4.67 | . |
11 | Co | 4b | 14 | Co | 4b | 2.71 | . |
11 | Co | 4b | 15 | Co | 4b | 4.17 | . |
11 | Co | 4b | 16 | Co | 4b | 4.96 | . |
11 | Co | 4b | 17 | Co | 4b | 5.65 | . |
11 | Co | 4b | 18 | Co | 4b | 4.22 | . |
11 | Co | 4b | 19 | Co | 2a | 4.11 | . |
11 | Co | 4b | 20 | Co | 2a | 2.45 | . |
11 | Co | 4b | 21 | Co | 2a | 3.71 | . |
11 | Co | 4b | 22 | Co | 2a | 2.44 | . |
11 | Co | 4b | 23 | Zr | 2a | 2.70 | . |
11 | Co | 4b | 24 | Zr | 2a | 2.75 | . |
11 | Co | 4b | 25 | Zr | 2a | 4.58 | . |
11 | Co | 4b | 26 | Zr | 2a | 4.60 | . |
12 | Co | 4b | 13 | Co | 4b | 2.71 | . |
12 | Co | 4b | 14 | Co | 4b | 4.67 | . |
12 | Co | 4b | 15 | Co | 4b | 4.96 | . |
12 | Co | 4b | 16 | Co | 4b | 4.17 | . |
12 | Co | 4b | 17 | Co | 4b | 4.22 | . |
12 | Co | 4b | 18 | Co | 4b | 5.65 | . |
12 | Co | 4b | 19 | Co | 2a | 4.11 | . |
12 | Co | 4b | 20 | Co | 2a | 2.45 | . |
12 | Co | 4b | 21 | Co | 2a | 3.71 | . |
12 | Co | 4b | 22 | Co | 2a | 2.44 | . |
12 | Co | 4b | 23 | Zr | 2a | 2.70 | . |
12 | Co | 4b | 24 | Zr | 2a | 2.75 | . |
12 | Co | 4b | 25 | Zr | 2a | 4.58 | . |
12 | Co | 4b | 26 | Zr | 2a | 4.60 | . |
13 | Co | 4b | 14 | Co | 4b | 2.71 | . |
13 | Co | 4b | 15 | Co | 4b | 5.65 | . |
13 | Co | 4b | 16 | Co | 4b | 4.22 | . |
13 | Co | 4b | 17 | Co | 4b | 4.17 | . |
13 | Co | 4b | 18 | Co | 4b | 4.96 | . |
13 | Co | 4b | 19 | Co | 2a | 2.45 | . |
13 | Co | 4b | 20 | Co | 2a | 4.11 | . |
13 | Co | 4b | 21 | Co | 2a | 2.44 | . |
13 | Co | 4b | 22 | Co | 2a | 3.71 | . |
13 | Co | 4b | 23 | Zr | 2a | 2.75 | . |
13 | Co | 4b | 24 | Zr | 2a | 2.70 | . |
13 | Co | 4b | 25 | Zr | 2a | 4.60 | . |
13 | Co | 4b | 26 | Zr | 2a | 4.58 | . |
14 | Co | 4b | 15 | Co | 4b | 4.22 | . |
14 | Co | 4b | 16 | Co | 4b | 5.65 | . |
14 | Co | 4b | 17 | Co | 4b | 4.96 | . |
14 | Co | 4b | 18 | Co | 4b | 4.17 | . |
14 | Co | 4b | 19 | Co | 2a | 2.45 | . |
14 | Co | 4b | 20 | Co | 2a | 4.11 | . |
14 | Co | 4b | 21 | Co | 2a | 2.44 | . |
14 | Co | 4b | 22 | Co | 2a | 3.71 | . |
14 | Co | 4b | 23 | Zr | 2a | 2.75 | . |
14 | Co | 4b | 24 | Zr | 2a | 2.70 | . |
14 | Co | 4b | 25 | Zr | 2a | 4.60 | . |
14 | Co | 4b | 26 | Zr | 2a | 4.58 | . |
15 | Co | 4b | 16 | Co | 4b | 2.65 | . |
15 | Co | 4b | 17 | Co | 4b | 4.67 | . |
15 | Co | 4b | 18 | Co | 4b | 2.74 | . |
15 | Co | 4b | 19 | Co | 2a | 4.18 | . |
15 | Co | 4b | 20 | Co | 2a | 2.50 | . |
15 | Co | 4b | 21 | Co | 2a | 3.63 | . |
15 | Co | 4b | 22 | Co | 2a | 2.62 | . |
15 | Co | 4b | 23 | Zr | 2a | 4.65 | . |
15 | Co | 4b | 24 | Zr | 2a | 4.57 | . |
15 | Co | 4b | 25 | Zr | 2a | 2.74 | . |
15 | Co | 4b | 26 | Zr | 2a | 2.74 | . |
16 | Co | 4b | 17 | Co | 4b | 2.74 | . |
16 | Co | 4b | 18 | Co | 4b | 4.67 | . |
16 | Co | 4b | 19 | Co | 2a | 4.18 | . |
16 | Co | 4b | 20 | Co | 2a | 2.50 | . |
16 | Co | 4b | 21 | Co | 2a | 3.63 | . |
16 | Co | 4b | 22 | Co | 2a | 2.62 | . |
16 | Co | 4b | 23 | Zr | 2a | 4.65 | . |
16 | Co | 4b | 24 | Zr | 2a | 4.57 | . |
16 | Co | 4b | 25 | Zr | 2a | 2.74 | . |
16 | Co | 4b | 26 | Zr | 2a | 2.74 | . |
17 | Co | 4b | 18 | Co | 4b | 2.65 | . |
17 | Co | 4b | 19 | Co | 2a | 2.50 | . |
17 | Co | 4b | 20 | Co | 2a | 4.18 | . |
17 | Co | 4b | 21 | Co | 2a | 2.62 | . |
17 | Co | 4b | 22 | Co | 2a | 3.63 | . |
17 | Co | 4b | 23 | Zr | 2a | 4.57 | . |
17 | Co | 4b | 24 | Zr | 2a | 4.65 | . |
17 | Co | 4b | 25 | Zr | 2a | 2.74 | . |
17 | Co | 4b | 26 | Zr | 2a | 2.74 | . |
18 | Co | 4b | 19 | Co | 2a | 2.50 | . |
18 | Co | 4b | 20 | Co | 2a | 4.18 | . |
18 | Co | 4b | 21 | Co | 2a | 2.62 | . |
18 | Co | 4b | 22 | Co | 2a | 3.63 | . |
18 | Co | 4b | 23 | Zr | 2a | 4.57 | . |
18 | Co | 4b | 24 | Zr | 2a | 4.65 | . |
18 | Co | 4b | 25 | Zr | 2a | 2.74 | . |
18 | Co | 4b | 26 | Zr | 2a | 2.74 | . |
19 | Co | 2a | 20 | Co | 2a | 4.67 | . |
19 | Co | 2a | 21 | Co | 2a | 4.02 | . |
19 | Co | 2a | 22 | Co | 2a | 5.91 | . |
19 | Co | 2a | 23 | Zr | 2a | 2.89 | . |
19 | Co | 2a | 24 | Zr | 2a | 4.36 | . |
19 | Co | 2a | 25 | Zr | 2a | 2.89 | . |
19 | Co | 2a | 26 | Zr | 2a | 4.36 | . |
20 | Co | 2a | 21 | Co | 2a | 5.91 | . |
20 | Co | 2a | 22 | Co | 2a | 4.02 | . |
20 | Co | 2a | 23 | Zr | 2a | 4.36 | . |
20 | Co | 2a | 24 | Zr | 2a | 2.89 | . |
20 | Co | 2a | 25 | Zr | 2a | 4.36 | . |
20 | Co | 2a | 26 | Zr | 2a | 2.89 | . |
21 | Co | 2a | 22 | Co | 2a | 4.67 | . |
21 | Co | 2a | 23 | Zr | 2a | 2.87 | . |
21 | Co | 2a | 24 | Zr | 2a | 4.69 | . |
21 | Co | 2a | 25 | Zr | 2a | 2.81 | . |
21 | Co | 2a | 26 | Zr | 2a | 4.84 | . |
22 | Co | 2a | 23 | Zr | 2a | 4.69 | . |
22 | Co | 2a | 24 | Zr | 2a | 2.87 | . |
22 | Co | 2a | 25 | Zr | 2a | 4.84 | . |
22 | Co | 2a | 26 | Zr | 2a | 2.81 | . |
23 | Zr | 2a | 24 | Zr | 2a | 4.67 | . |
23 | Zr | 2a | 25 | Zr | 2a | 3.34 | . |
23 | Zr | 2a | 26 | Zr | 2a | 5.74 | . |
24 | Zr | 2a | 25 | Zr | 2a | 5.74 | . |
24 | Zr | 2a | 26 | Zr | 2a | 3.34 | . |
25 | Zr | 2a | 26 | Zr | 2a | 4.67 | . |
DFT calculations |
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LMTO-GF calculations |
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References |
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