Material:

Zr2Co16B

ID:

MMD-546

Explore database:

Compounds with the same formula: Zr2Co16B (4 entries found)
Compounds with the same elements: Zr-Co-B (50 entries found)
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Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

monoclinic

Space group number

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Zr2Co16B

The number of formula units per unit cell

2

The total number of atoms per unit cell

38

The number of inequivalent sites per unit cell

26

Structure search

AGA search

Lattice parameters:

a (Å)

11.4100

b (Å)

6.2970

c (Å)

6.3010

α (deg.)

98.317

β (deg.)

90.807

γ (deg.)

89.213

Volume (Å3)

447.882

Density (g/cm3)

8.425

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-109.1 meV/atom

Formation energy above hull

61.7 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Zr2Co16B

4 entries found

Compounds with the same elements: Zr-Co-B

50 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-B system

6 entries found

Binary compounds in Co-B system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

41.86 μB/cell

Averaged magnetic moment

1.10 μB/atom

Magnetic polarization, Js = μ0Ms

1.09 T (= 867.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 B 2b 0.117940 0.681430 0.414200 -0.09 . .
2 B 2b 0.117450 0.222890 0.955390 -0.09 . .
3 Co 1a 0.921540 0.998380 0.639640 1.59 . .
4 Co 2b 0.077360 0.984680 0.358770 1.36 . .
5 Co 2b 0.799460 0.900360 0.229910 1.44 . .
6 Co 2b 0.109250 0.359730 0.277990 0.81 . .
7 Co 2b 0.247560 0.172840 0.464610 1.27 . .
8 Co 1a 0.327930 0.414830 0.223780 1.61 . .
9 Co 1a 0.746320 0.516920 0.118990 1.52 . .
10 Co 1a 0.351440 0.864400 0.773340 1.54 . .
11 Co 1a 0.422030 0.796770 0.133210 1.59 . .
12 Co 1a 0.795180 0.697230 0.518500 1.53 . .
13 Co 2b 0.277620 0.810160 0.383550 1.19 . .
14 Co 2b 0.640730 0.148520 0.192950 1.52 . .
15 Co 2b 0.612480 0.794820 0.335210 1.40 . .
16 Co 2b 0.146760 0.926260 0.710410 1.31 . .
17 Co 2b 0.641920 0.443720 0.487320 1.52 . .
18 Co 2b 0.865870 0.741330 0.895060 1.49 . .
19 Co 2b 0.531930 0.471130 0.167270 1.56 . .
20 Co 2b 0.077200 0.278330 0.652120 1.36 . .
21 Co 2b 0.000750 0.005850 0.024030 1.34 . .
22 Co 2b 0.448550 0.135440 0.009360 1.52 . .
23 Co 1a 0.794420 0.118230 0.939790 1.53 . .
24 Co 1a 0.799720 0.406000 0.736290 1.44 . .
25 Co 1a 0.958570 0.672690 0.254560 1.28 . .
26 Co 2b 0.958670 0.383080 0.964740 1.28 . .
27 Co 2b 0.710890 0.071570 0.565370 1.41 . .
28 Co 2b 0.421290 0.505540 0.843300 1.58 . .
29 Co 2b 0.276900 0.254420 0.827690 1.19 . .
30 Co 2b 0.612020 0.303070 0.842260 1.39 . .
31 Co 2b 0.001220 0.613220 0.631940 1.34 . .
32 Co 1a 0.449200 0.627930 0.503990 1.52 . .
33 Co 2b 0.238850 0.540890 0.592290 1.17 . .
34 Co 2b 0.238540 0.045900 0.096830 1.17 . .
35 Zr 1a 0.162820 0.640380 0.997700 -0.19 . .
36 Zr 1a 0.620890 0.789030 0.847140 -0.27 . .
37 Zr 1a 0.882110 0.285540 0.351130 -0.21 . .
38 Zr 1a 0.467800 0.133420 0.505890 -0.26 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 B 2b 2 B 2b 3.78 .
1 B 2b 3 Co 1a 3.19 .
1 B 2b 4 Co 2b 2.04 .
1 B 2b 5 Co 2b 4.08 .
1 B 2b 6 Co 2b 2.09 .
1 B 2b 7 Co 2b 3.42 .
1 B 2b 8 Co 1a 3.06 .
1 B 2b 9 Co 1a 4.67 .
1 B 2b 10 Co 1a 3.56 .
1 B 2b 11 Co 1a 4.04 .
1 B 2b 12 Co 1a 3.75 .
1 B 2b 13 Co 2b 2.03 .
1 B 2b 14 Co 2b 6.39 .
1 B 2b 15 Co 2b 5.73 .
1 B 2b 16 Co 2b 2.27 .
1 B 2b 17 Co 2b 5.70 .
1 B 2b 18 Co 2b 4.18 .
1 B 2b 19 Co 2b 5.09 .
1 B 2b 20 Co 2b 3.17 .
1 B 2b 21 Co 2b 3.65 .
1 B 2b 22 Co 2b 5.47 .
1 B 2b 23 Co 1a 5.44 .
1 B 2b 24 Co 1a 4.66 .
1 B 2b 25 Co 1a 2.06 .
1 B 2b 26 Co 2b 3.64 .
1 B 2b 27 Co 2b 5.26 .
1 B 2b 28 Co 2b 4.58 .
1 B 2b 29 Co 2b 4.37 .
1 B 2b 30 Co 2b 6.77 .
1 B 2b 31 Co 2b 2.02 .
1 B 2b 32 Co 1a 3.83 .
1 B 2b 33 Co 2b 2.04 .
1 B 2b 34 Co 2b 3.56 .
1 B 2b 35 Zr 1a 2.66 .
1 B 2b 36 Zr 1a 6.31 .
1 B 2b 37 Zr 1a 3.67 .
1 B 2b 38 Zr 1a 4.91 .
2 B 2b 3 Co 1a 3.18 .
2 B 2b 4 Co 2b 3.17 .
2 B 2b 5 Co 2b 4.66 .
2 B 2b 6 Co 2b 2.09 .
2 B 2b 7 Co 2b 3.42 .
2 B 2b 8 Co 1a 3.08 .
2 B 2b 9 Co 1a 4.67 .
2 B 2b 10 Co 1a 3.57 .
2 B 2b 11 Co 1a 4.59 .
2 B 2b 12 Co 1a 5.43 .
2 B 2b 13 Co 2b 4.37 .
2 B 2b 14 Co 2b 5.71 .
2 B 2b 15 Co 2b 6.78 .
2 B 2b 16 Co 2b 2.27 .
2 B 2b 17 Co 2b 6.37 .
2 B 2b 18 Co 2b 4.18 .
2 B 2b 19 Co 2b 5.10 .
2 B 2b 20 Co 2b 2.04 .
2 B 2b 21 Co 2b 2.02 .
2 B 2b 22 Co 2b 3.83 .
2 B 2b 23 Co 1a 3.75 .
2 B 2b 24 Co 1a 4.07 .
2 B 2b 25 Co 1a 3.64 .
2 B 2b 26 Co 2b 2.06 .
2 B 2b 27 Co 2b 5.25 .
2 B 2b 28 Co 2b 4.04 .
2 B 2b 29 Co 2b 2.02 .
2 B 2b 30 Co 2b 5.74 .
2 B 2b 31 Co 2b 3.64 .
2 B 2b 32 Co 1a 5.49 .
2 B 2b 33 Co 2b 3.56 .
2 B 2b 34 Co 2b 2.04 .
2 B 2b 35 Zr 1a 2.66 .
2 B 2b 36 Zr 1a 6.31 .
2 B 2b 37 Zr 1a 3.67 .
2 B 2b 38 Zr 1a 4.91 .
3 Co 1a 4 Co 2b 2.52 .
3 Co 1a 5 Co 2b 2.91 .
3 Co 1a 6 Co 2b 4.09 .
3 Co 1a 7 Co 2b 4.10 .
3 Co 1a 8 Co 1a 6.16 .
3 Co 1a 9 Co 1a 4.57 .
3 Co 1a 10 Co 1a 5.05 .
3 Co 1a 11 Co 1a 6.54 .
3 Co 1a 12 Co 1a 2.43 .
3 Co 1a 13 Co 2b 4.47 .
3 Co 1a 14 Co 2b 4.42 .
3 Co 1a 15 Co 2b 4.12 .
3 Co 1a 16 Co 2b 2.65 .
3 Co 1a 17 Co 2b 4.41 .
3 Co 1a 18 Co 2b 2.53 .
3 Co 1a 19 Co 2b 6.07 .
3 Co 1a 20 Co 2b 2.51 .
3 Co 1a 21 Co 2b 2.57 .
3 Co 1a 22 Co 2b 5.91 .
3 Co 1a 23 Co 1a 2.43 .
3 Co 1a 24 Co 1a 2.89 .
3 Co 1a 25 Co 1a 2.97 .
3 Co 1a 26 Co 2b 2.97 .
3 Co 1a 27 Co 2b 2.49 .
3 Co 1a 28 Co 2b 6.55 .
3 Co 1a 29 Co 2b 4.46 .
3 Co 1a 30 Co 2b 4.13 .
3 Co 1a 31 Co 2b 2.57 .
3 Co 1a 32 Co 1a 5.90 .
3 Co 1a 33 Co 2b 4.58 .
3 Co 1a 34 Co 2b 4.58 .
3 Co 1a 35 Zr 1a 4.34 .
3 Co 1a 36 Zr 1a 4.00 .
3 Co 1a 37 Zr 1a 2.77 .
3 Co 1a 38 Zr 1a 5.31 .
4 Co 2b 5 Co 2b 3.29 .
4 Co 2b 6 Co 2b 2.52 .
4 Co 2b 7 Co 2b 2.33 .
4 Co 2b 8 Co 1a 4.15 .
4 Co 2b 9 Co 1a 4.91 .
4 Co 2b 10 Co 1a 4.18 .
4 Co 2b 11 Co 1a 4.29 .
4 Co 2b 12 Co 1a 3.93 .
4 Co 2b 13 Co 2b 2.53 .
4 Co 2b 14 Co 2b 5.20 .
4 Co 2b 15 Co 2b 5.45 .
4 Co 2b 16 Co 2b 2.42 .
4 Co 2b 17 Co 2b 5.72 .
4 Co 2b 18 Co 2b 3.91 .
4 Co 2b 19 Co 2b 6.12 .
4 Co 2b 20 Co 2b 2.42 .
4 Co 2b 21 Co 2b 2.29 .
4 Co 2b 22 Co 2b 4.97 .
4 Co 2b 23 Co 1a 4.29 .
4 Co 2b 24 Co 1a 4.57 .
4 Co 2b 25 Co 1a 2.41 .
4 Co 2b 26 Co 2b 3.99 .
4 Co 2b 27 Co 2b 4.40 .
4 Co 2b 28 Co 2b 5.68 .
4 Co 2b 29 Co 2b 3.91 .
4 Co 2b 30 Co 2b 6.32 .
4 Co 2b 31 Co 2b 3.23 .
4 Co 2b 32 Co 1a 4.91 .
4 Co 2b 33 Co 2b 3.79 .
4 Co 2b 34 Co 2b 2.56 .
4 Co 2b 35 Zr 1a 3.07 .
4 Co 2b 36 Zr 1a 6.13 .
4 Co 2b 37 Zr 1a 2.91 .
4 Co 2b 38 Zr 1a 4.62 .
5 Co 2b 6 Co 2b 4.58 .
5 Co 2b 7 Co 2b 5.53 .
5 Co 2b 8 Co 1a 6.22 .
5 Co 2b 9 Co 1a 2.50 .
5 Co 2b 10 Co 1a 5.82 .
5 Co 2b 11 Co 1a 4.39 .
5 Co 2b 12 Co 1a 2.37 .
5 Co 2b 13 Co 2b 5.56 .
5 Co 2b 14 Co 2b 2.41 .
5 Co 2b 15 Co 2b 2.37 .
5 Co 2b 16 Co 2b 4.94 .
5 Co 2b 17 Co 2b 3.96 .
5 Co 2b 18 Co 2b 2.33 .
5 Co 2b 19 Co 2b 4.08 .
5 Co 2b 20 Co 2b 4.57 .
5 Co 2b 21 Co 2b 2.79 .
5 Co 2b 22 Co 2b 4.52 .
5 Co 2b 23 Co 1a 2.44 .
5 Co 2b 24 Co 1a 4.07 .
5 Co 2b 25 Co 1a 2.32 .
5 Co 2b 26 Co 2b 3.88 .
5 Co 2b 27 Co 2b 2.45 .
5 Co 2b 28 Co 2b 5.38 .
5 Co 2b 29 Co 2b 6.59 .
5 Co 2b 30 Co 2b 4.30 .
5 Co 2b 31 Co 2b 4.00 .
5 Co 2b 32 Co 1a 4.81 .
5 Co 2b 33 Co 2b 6.03 .
5 Co 2b 34 Co 2b 5.21 .
5 Co 2b 35 Zr 1a 4.62 .
5 Co 2b 36 Zr 1a 3.14 .
5 Co 2b 37 Zr 1a 2.62 .
5 Co 2b 38 Zr 1a 4.34 .
6 Co 2b 7 Co 2b 2.36 .
6 Co 2b 8 Co 1a 2.56 .
6 Co 2b 9 Co 1a 4.38 .
6 Co 2b 10 Co 1a 4.96 .
6 Co 2b 11 Co 1a 4.71 .
6 Co 2b 12 Co 1a 4.32 .
6 Co 2b 13 Co 2b 3.43 .
6 Co 2b 14 Co 2b 5.53 .
6 Co 2b 15 Co 2b 6.25 .
6 Co 2b 16 Co 2b 4.14 .
6 Co 2b 17 Co 2b 5.51 .
6 Co 2b 18 Co 2b 4.54 .
6 Co 2b 19 Co 2b 4.96 .
6 Co 2b 20 Co 2b 2.52 .
6 Co 2b 21 Co 2b 2.84 .
6 Co 2b 22 Co 2b 4.38 .
6 Co 2b 23 Co 1a 4.33 .
6 Co 2b 24 Co 1a 4.57 .
6 Co 2b 25 Co 1a 2.62 .
6 Co 2b 26 Co 2b 2.62 .
6 Co 2b 27 Co 2b 5.35 .
6 Co 2b 28 Co 2b 4.70 .
6 Co 2b 29 Co 2b 3.42 .
6 Co 2b 30 Co 2b 6.26 .
6 Co 2b 31 Co 2b 2.83 .
6 Co 2b 32 Co 1a 4.39 .
6 Co 2b 33 Co 2b 2.59 .
6 Co 2b 34 Co 2b 2.59 .
6 Co 2b 35 Zr 1a 2.75 .
6 Co 2b 36 Zr 1a 6.86 .
6 Co 2b 37 Zr 1a 2.70 .
6 Co 2b 38 Zr 1a 4.59 .
7 Co 2b 8 Co 1a 2.49 .
7 Co 2b 9 Co 1a 6.54 .
7 Co 2b 10 Co 1a 3.15 .
7 Co 2b 11 Co 1a 3.53 .
7 Co 2b 12 Co 1a 6.04 .
7 Co 2b 13 Co 2b 2.29 .
7 Co 2b 14 Co 2b 4.82 .
7 Co 2b 15 Co 2b 4.79 .
7 Co 2b 16 Co 2b 2.63 .
7 Co 2b 17 Co 2b 4.83 .
7 Co 2b 18 Co 2b 6.02 .
7 Co 2b 19 Co 2b 4.35 .
7 Co 2b 20 Co 2b 2.33 .
7 Co 2b 21 Co 2b 3.97 .
7 Co 2b 22 Co 2b 3.68 .
7 Co 2b 23 Co 1a 6.05 .
7 Co 2b 24 Co 1a 5.52 .
7 Co 2b 25 Co 1a 4.64 .
7 Co 2b 26 Co 2b 4.64 .
7 Co 2b 27 Co 2b 5.36 .
7 Co 2b 28 Co 2b 3.54 .
7 Co 2b 29 Co 2b 2.29 .
7 Co 2b 30 Co 2b 4.78 .
7 Co 2b 31 Co 2b 3.97 .
7 Co 2b 32 Co 1a 3.68 .
7 Co 2b 33 Co 2b 2.34 .
7 Co 2b 34 Co 2b 2.34 .
7 Co 2b 35 Zr 1a 4.24 .
7 Co 2b 36 Zr 1a 5.56 .
7 Co 2b 37 Zr 1a 4.29 .
7 Co 2b 38 Zr 1a 2.54 .
8 Co 1a 9 Co 1a 4.89 .
8 Co 1a 10 Co 1a 4.15 .
8 Co 1a 11 Co 1a 2.78 .
8 Co 1a 12 Co 1a 5.84 .
8 Co 1a 13 Co 2b 2.61 .
8 Co 1a 14 Co 2b 3.92 .
8 Co 1a 15 Co 2b 4.05 .
8 Co 1a 16 Co 2b 4.60 .
8 Co 1a 17 Co 2b 3.92 .
8 Co 1a 18 Co 2b 6.08 .
8 Co 1a 19 Co 2b 2.40 .
8 Co 1a 20 Co 2b 4.14 .
8 Co 1a 21 Co 2b 4.62 .
8 Co 1a 22 Co 2b 2.47 .
8 Co 1a 23 Co 1a 5.84 .
8 Co 1a 24 Co 1a 6.23 .
8 Co 1a 25 Co 1a 4.49 .
8 Co 1a 26 Co 2b 4.49 .
8 Co 1a 27 Co 2b 5.41 .
8 Co 1a 28 Co 2b 2.77 .
8 Co 1a 29 Co 2b 2.61 .
8 Co 1a 30 Co 2b 4.06 .
8 Co 1a 31 Co 2b 4.61 .
8 Co 1a 32 Co 1a 2.48 .
8 Co 1a 33 Co 2b 2.56 .
8 Co 1a 34 Co 2b 2.57 .
8 Co 1a 35 Zr 1a 2.83 .
8 Co 1a 36 Zr 1a 4.94 .
8 Co 1a 37 Zr 1a 5.25 .
8 Co 1a 38 Zr 1a 3.10 .
9 Co 1a 10 Co 1a 5.54 .
9 Co 1a 11 Co 1a 4.07 .
9 Co 1a 12 Co 1a 2.66 .
9 Co 1a 13 Co 2b 5.82 .
9 Co 1a 14 Co 2b 2.73 .
9 Co 1a 15 Co 2b 2.56 .
9 Co 1a 16 Co 2b 6.06 .
9 Co 1a 17 Co 2b 2.72 .
9 Co 1a 18 Co 2b 2.56 .
9 Co 1a 19 Co 2b 2.50 .
9 Co 1a 20 Co 2b 4.90 .
9 Co 1a 21 Co 2b 4.29 .
9 Co 1a 22 Co 2b 4.18 .
9 Co 1a 23 Co 1a 2.65 .
9 Co 1a 24 Co 1a 2.49 .
9 Co 1a 25 Co 1a 2.71 .
9 Co 1a 26 Co 2b 2.70 .
9 Co 1a 27 Co 2b 4.17 .
9 Co 1a 28 Co 2b 4.07 .
9 Co 1a 29 Co 2b 5.82 .
9 Co 1a 30 Co 2b 2.55 .
9 Co 1a 31 Co 2b 4.30 .
9 Co 1a 32 Co 1a 4.19 .
9 Co 1a 33 Co 2b 6.32 .
9 Co 1a 34 Co 2b 6.31 .
9 Co 1a 35 Zr 1a 4.91 .
9 Co 1a 36 Zr 1a 2.94 .
9 Co 1a 37 Zr 1a 2.67 .
9 Co 1a 38 Zr 1a 4.90 .
10 Co 1a 11 Co 1a 2.49 .
10 Co 1a 12 Co 1a 5.38 .
10 Co 1a 13 Co 2b 2.56 .
10 Co 1a 14 Co 2b 4.43 .
10 Co 1a 15 Co 2b 4.07 .
10 Co 1a 16 Co 2b 2.40 .
10 Co 1a 17 Co 2b 4.45 .
10 Co 1a 18 Co 2b 5.68 .
10 Co 1a 19 Co 2b 4.25 .
10 Co 1a 20 Co 2b 4.18 .
10 Co 1a 21 Co 2b 4.36 .
10 Co 1a 22 Co 2b 2.37 .
10 Co 1a 23 Co 1a 5.37 .
10 Co 1a 24 Co 1a 5.83 .
10 Co 1a 25 Co 1a 5.55 .
10 Co 1a 26 Co 2b 5.55 .
10 Co 1a 27 Co 2b 4.59 .
10 Co 1a 28 Co 2b 2.48 .
10 Co 1a 29 Co 2b 2.57 .
10 Co 1a 30 Co 2b 4.06 .
10 Co 1a 31 Co 2b 4.35 .
10 Co 1a 32 Co 1a 2.37 .
10 Co 1a 33 Co 2b 2.54 .
10 Co 1a 34 Co 2b 2.55 .
10 Co 1a 35 Zr 1a 3.06 .
10 Co 1a 36 Zr 1a 3.14 .
10 Co 1a 37 Zr 1a 6.64 .
10 Co 1a 38 Zr 1a 2.90 .
11 Co 1a 12 Co 1a 4.95 .
11 Co 1a 13 Co 2b 2.29 .
11 Co 1a 14 Co 2b 3.34 .
11 Co 1a 15 Co 2b 2.50 .
11 Co 1a 16 Co 2b 4.24 .
11 Co 1a 17 Co 2b 4.16 .
11 Co 1a 18 Co 2b 5.29 .
11 Co 1a 19 Co 2b 2.42 .
11 Co 1a 20 Co 2b 5.70 .
11 Co 1a 21 Co 2b 5.03 .
11 Co 1a 22 Co 2b 2.40 .
11 Co 1a 23 Co 1a 4.97 .
11 Co 1a 24 Co 1a 5.40 .
11 Co 1a 25 Co 1a 5.44 .
11 Co 1a 26 Co 2b 5.94 .
11 Co 1a 27 Co 2b 4.45 .
11 Co 1a 28 Co 2b 2.39 .
11 Co 1a 29 Co 2b 4.02 .
11 Co 1a 30 Co 2b 4.00 .
11 Co 1a 31 Co 2b 5.75 .
11 Co 1a 32 Co 1a 2.72 .
11 Co 1a 33 Co 2b 4.11 .
11 Co 1a 34 Co 2b 2.63 .
11 Co 1a 35 Zr 1a 3.20 .
11 Co 1a 36 Zr 1a 2.91 .
11 Co 1a 37 Zr 1a 6.16 .
11 Co 1a 38 Zr 1a 2.97 .
12 Co 1a 13 Co 2b 5.65 .
12 Co 1a 14 Co 2b 4.10 .
12 Co 1a 15 Co 2b 2.48 .
12 Co 1a 16 Co 2b 4.38 .
12 Co 1a 17 Co 2b 2.37 .
12 Co 1a 18 Co 2b 2.47 .
12 Co 1a 19 Co 2b 3.87 .
12 Co 1a 20 Co 2b 4.28 .
12 Co 1a 21 Co 2b 4.19 .
12 Co 1a 22 Co 2b 5.51 .
12 Co 1a 23 Co 1a 3.47 .
12 Co 1a 24 Co 1a 2.44 .
12 Co 1a 25 Co 1a 2.50 .
12 Co 1a 26 Co 2b 4.08 .
12 Co 1a 27 Co 2b 2.51 .
12 Co 1a 28 Co 2b 4.99 .
12 Co 1a 29 Co 2b 6.53 .
12 Co 1a 30 Co 2b 4.05 .
12 Co 1a 31 Co 2b 2.52 .
12 Co 1a 32 Co 1a 3.98 .
12 Co 1a 33 Co 2b 5.17 .
12 Co 1a 34 Co 2b 6.31 .
12 Co 1a 35 Zr 1a 5.17 .
12 Co 1a 36 Zr 1a 2.88 .
12 Co 1a 37 Zr 1a 2.83 .
12 Co 1a 38 Zr 1a 4.61 .
13 Co 2b 14 Co 2b 4.93 .
13 Co 2b 15 Co 2b 3.84 .
13 Co 2b 16 Co 2b 2.57 .
13 Co 2b 17 Co 2b 4.81 .
13 Co 2b 18 Co 2b 5.57 .
13 Co 2b 19 Co 2b 3.73 .
13 Co 2b 20 Co 2b 3.91 .
13 Co 2b 21 Co 2b 4.14 .
13 Co 2b 22 Co 2b 3.90 .
13 Co 2b 23 Co 1a 6.54 .
13 Co 2b 24 Co 1a 6.60 .
13 Co 2b 25 Co 1a 3.80 .
13 Co 2b 26 Co 2b 5.04 .
13 Co 2b 27 Co 2b 5.29 .
13 Co 2b 28 Co 2b 4.02 .
13 Co 2b 29 Co 2b 3.66 .
13 Co 2b 30 Co 2b 5.47 .
13 Co 2b 31 Co 2b 3.84 .
13 Co 2b 32 Co 1a 2.42 .
13 Co 2b 33 Co 2b 2.34 .
13 Co 2b 34 Co 2b 2.53 .
13 Co 2b 35 Zr 1a 2.82 .
13 Co 2b 36 Zr 1a 4.86 .
13 Co 2b 37 Zr 1a 5.40 .
13 Co 2b 38 Zr 1a 3.01 .
14 Co 2b 15 Co 2b 2.54 .
14 Co 2b 16 Co 2b 6.44 .
14 Co 2b 17 Co 2b 2.43 .
14 Co 2b 18 Co 2b 3.91 .
14 Co 2b 19 Co 2b 2.39 .
14 Co 2b 20 Co 2b 5.73 .
14 Co 2b 21 Co 2b 4.31 .
14 Co 2b 22 Co 2b 2.46 .
14 Co 2b 23 Co 1a 2.37 .
14 Co 2b 24 Co 1a 3.97 .
14 Co 2b 25 Co 1a 4.72 .
14 Co 2b 26 Co 2b 4.28 .
14 Co 2b 27 Co 2b 2.58 .
14 Co 2b 28 Co 2b 4.16 .
14 Co 2b 29 Co 2b 4.80 .
14 Co 2b 30 Co 2b 2.56 .
14 Co 2b 31 Co 2b 5.55 .
14 Co 2b 32 Co 1a 3.99 .
14 Co 2b 33 Co 2b 5.63 .
14 Co 2b 34 Co 2b 4.66 .
14 Co 2b 35 Zr 1a 6.37 .
14 Co 2b 36 Zr 1a 2.91 .
14 Co 2b 37 Zr 1a 3.01 .
14 Co 2b 38 Zr 1a 2.82 .
15 Co 2b 16 Co 2b 5.85 .
15 Co 2b 17 Co 2b 2.55 .
15 Co 2b 18 Co 2b 4.01 .
15 Co 2b 19 Co 2b 2.35 .
15 Co 2b 20 Co 2b 6.31 .
15 Co 2b 21 Co 2b 5.14 .
15 Co 2b 22 Co 2b 3.66 .
15 Co 2b 23 Co 1a 4.05 .
15 Co 2b 24 Co 1a 4.29 .
15 Co 2b 25 Co 1a 4.04 .
15 Co 2b 26 Co 2b 5.10 .
15 Co 2b 27 Co 2b 2.38 .
15 Co 2b 28 Co 2b 4.00 .
15 Co 2b 29 Co 2b 5.49 .
15 Co 2b 30 Co 2b 4.06 .
15 Co 2b 31 Co 2b 4.97 .
15 Co 2b 32 Co 1a 2.48 .
15 Co 2b 33 Co 2b 4.95 .
15 Co 2b 34 Co 2b 4.83 .
15 Co 2b 35 Zr 1a 5.57 .
15 Co 2b 36 Zr 1a 3.07 .
15 Co 2b 37 Zr 1a 4.38 .
15 Co 2b 38 Zr 1a 2.78 .
16 Co 2b 17 Co 2b 6.45 .
16 Co 2b 18 Co 2b 3.69 .
16 Co 2b 19 Co 2b 6.04 .
16 Co 2b 20 Co 2b 2.42 .
16 Co 2b 21 Co 2b 2.59 .
16 Co 2b 22 Co 2b 4.05 .
16 Co 2b 23 Co 1a 4.39 .
16 Co 2b 24 Co 1a 4.94 .
16 Co 2b 25 Co 1a 3.74 .
16 Co 2b 26 Co 2b 3.75 .
16 Co 2b 27 Co 2b 5.14 .
16 Co 2b 28 Co 2b 4.23 .
16 Co 2b 29 Co 2b 2.58 .
16 Co 2b 30 Co 2b 5.84 .
16 Co 2b 31 Co 2b 2.58 .
16 Co 2b 32 Co 1a 4.05 .
16 Co 2b 33 Co 2b 2.64 .
16 Co 2b 34 Co 2b 2.65 .
16 Co 2b 35 Zr 1a 2.73 .
16 Co 2b 36 Zr 1a 5.54 .
16 Co 2b 37 Zr 1a 4.52 .
16 Co 2b 38 Zr 1a 4.19 .
17 Co 2b 18 Co 2b 3.90 .
17 Co 2b 19 Co 2b 2.39 .
17 Co 2b 20 Co 2b 5.18 .
17 Co 2b 21 Co 2b 5.53 .
17 Co 2b 22 Co 2b 3.99 .
17 Co 2b 23 Co 1a 4.10 .
17 Co 2b 24 Co 1a 2.40 .
17 Co 2b 25 Co 1a 4.26 .
17 Co 2b 26 Co 2b 4.72 .
17 Co 2b 27 Co 2b 2.57 .
17 Co 2b 28 Co 2b 3.38 .
17 Co 2b 29 Co 2b 4.95 .
17 Co 2b 30 Co 2b 2.55 .
17 Co 2b 31 Co 2b 4.30 .
17 Co 2b 32 Co 1a 2.47 .
17 Co 2b 33 Co 2b 4.67 .
17 Co 2b 34 Co 2b 5.63 .
17 Co 2b 35 Zr 1a 6.40 .
17 Co 2b 36 Zr 1a 2.92 .
17 Co 2b 37 Zr 1a 3.00 .
17 Co 2b 38 Zr 1a 2.82 .
18 Co 2b 19 Co 2b 4.64 .
18 Co 2b 20 Co 2b 3.91 .
18 Co 2b 21 Co 2b 2.33 .
18 Co 2b 22 Co 2b 5.35 .
18 Co 2b 23 Co 1a 2.48 .
18 Co 2b 24 Co 1a 2.33 .
18 Co 2b 25 Co 1a 2.58 .
18 Co 2b 26 Co 2b 2.57 .
18 Co 2b 27 Co 2b 3.58 .
18 Co 2b 28 Co 2b 5.30 .
18 Co 2b 29 Co 2b 5.56 .
18 Co 2b 30 Co 2b 4.01 .
18 Co 2b 31 Co 2b 2.33 .
18 Co 2b 32 Co 1a 5.33 .
18 Co 2b 33 Co 2b 4.77 .
18 Co 2b 34 Co 2b 4.77 .
18 Co 2b 35 Zr 1a 3.51 .
18 Co 2b 36 Zr 1a 2.82 .
18 Co 2b 37 Zr 1a 4.14 .
18 Co 2b 38 Zr 1a 5.82 .
19 Co 2b 20 Co 2b 6.12 .
19 Co 2b 21 Co 2b 6.08 .
19 Co 2b 22 Co 2b 2.40 .
19 Co 2b 23 Co 1a 3.87 .
19 Co 2b 24 Co 1a 4.09 .
19 Co 2b 25 Co 1a 5.05 .
19 Co 2b 26 Co 2b 5.05 .
19 Co 2b 27 Co 2b 4.28 .
19 Co 2b 28 Co 2b 2.42 .
19 Co 2b 29 Co 2b 3.74 .
19 Co 2b 30 Co 2b 2.36 .
19 Co 2b 31 Co 2b 6.08 .
19 Co 2b 32 Co 1a 2.41 .
19 Co 2b 33 Co 2b 4.29 .
19 Co 2b 34 Co 2b 4.29 .
19 Co 2b 35 Zr 1a 4.48 .
19 Co 2b 36 Zr 1a 3.22 .
19 Co 2b 37 Zr 1a 4.34 .
19 Co 2b 38 Zr 1a 3.32 .
20 Co 2b 21 Co 2b 3.23 .
20 Co 2b 22 Co 2b 4.90 .
20 Co 2b 23 Co 1a 3.94 .
20 Co 2b 24 Co 1a 3.29 .
20 Co 2b 25 Co 1a 3.99 .
20 Co 2b 26 Co 2b 2.41 .
20 Co 2b 27 Co 2b 4.40 .
20 Co 2b 28 Co 2b 4.29 .
20 Co 2b 29 Co 2b 2.53 .
20 Co 2b 30 Co 2b 5.45 .
20 Co 2b 31 Co 2b 2.29 .
20 Co 2b 32 Co 1a 4.97 .
20 Co 2b 33 Co 2b 2.56 .
20 Co 2b 34 Co 2b 3.79 .
20 Co 2b 35 Zr 1a 3.08 .
20 Co 2b 36 Zr 1a 6.13 .
20 Co 2b 37 Zr 1a 2.91 .
20 Co 2b 38 Zr 1a 4.62 .
21 Co 2b 22 Co 2b 5.19 .
21 Co 2b 23 Co 1a 2.52 .
21 Co 2b 24 Co 1a 3.99 .
21 Co 2b 25 Co 1a 2.77 .
21 Co 2b 26 Co 2b 2.50 .
21 Co 2b 27 Co 2b 4.42 .
21 Co 2b 28 Co 2b 5.74 .
21 Co 2b 29 Co 2b 3.84 .
21 Co 2b 30 Co 2b 4.97 .
21 Co 2b 31 Co 2b 3.23 .
21 Co 2b 32 Co 1a 6.36 .
21 Co 2b 33 Co 2b 4.59 .
21 Co 2b 34 Co 2b 2.75 .
21 Co 2b 35 Zr 1a 2.92 .
21 Co 2b 36 Zr 1a 4.63 .
21 Co 2b 37 Zr 1a 2.85 .
21 Co 2b 38 Zr 1a 6.10 .
22 Co 2b 23 Co 1a 3.98 .
22 Co 2b 24 Co 1a 4.81 .
22 Co 2b 25 Co 1a 6.58 .
22 Co 2b 26 Co 2b 5.80 .
22 Co 2b 27 Co 2b 4.10 .
22 Co 2b 28 Co 2b 2.70 .
22 Co 2b 29 Co 2b 2.42 .
22 Co 2b 30 Co 2b 2.48 .
22 Co 2b 31 Co 2b 6.35 .
22 Co 2b 32 Co 1a 4.07 .
22 Co 2b 33 Co 2b 4.55 .
22 Co 2b 34 Co 2b 2.55 .
22 Co 2b 35 Zr 1a 4.53 .
22 Co 2b 36 Zr 1a 2.99 .
22 Co 2b 37 Zr 1a 5.41 .
22 Co 2b 38 Zr 1a 3.14 .
23 Co 1a 24 Co 1a 2.37 .
23 Co 1a 25 Co 1a 4.08 .
23 Co 1a 26 Co 2b 2.51 .
23 Co 1a 27 Co 2b 2.51 .
23 Co 1a 28 Co 2b 4.95 .
23 Co 1a 29 Co 2b 5.65 .
23 Co 1a 30 Co 2b 2.48 .
23 Co 1a 31 Co 2b 4.19 .
23 Co 1a 32 Co 1a 5.49 .
23 Co 1a 33 Co 2b 6.32 .
23 Co 1a 34 Co 2b 5.18 .
23 Co 1a 35 Zr 1a 5.18 .
23 Co 1a 36 Zr 1a 2.88 .
23 Co 1a 37 Zr 1a 2.83 .
23 Co 1a 38 Zr 1a 4.60 .
24 Co 1a 25 Co 1a 3.89 .
24 Co 1a 26 Co 2b 2.32 .
24 Co 1a 27 Co 2b 2.45 .
24 Co 1a 28 Co 2b 4.40 .
24 Co 1a 29 Co 2b 5.55 .
24 Co 1a 30 Co 2b 2.38 .
24 Co 1a 31 Co 2b 2.79 .
24 Co 1a 32 Co 1a 4.51 .
24 Co 1a 33 Co 2b 5.21 .
24 Co 1a 34 Co 2b 6.02 .
24 Co 1a 35 Zr 1a 4.62 .
24 Co 1a 36 Zr 1a 3.14 .
24 Co 1a 37 Zr 1a 2.62 .
24 Co 1a 38 Zr 1a 4.32 .
25 Co 1a 26 Co 2b 2.39 .
25 Co 1a 27 Co 2b 4.08 .
25 Co 1a 28 Co 2b 5.93 .
25 Co 1a 29 Co 2b 5.03 .
25 Co 1a 30 Co 2b 5.10 .
25 Co 1a 31 Co 2b 2.50 .
25 Co 1a 32 Co 1a 5.81 .
25 Co 1a 33 Co 2b 3.96 .
25 Co 1a 34 Co 2b 4.21 .
25 Co 1a 35 Zr 1a 2.84 .
25 Co 1a 36 Zr 1a 4.71 .
25 Co 1a 37 Zr 1a 2.75 .
25 Co 1a 38 Zr 1a 6.38 .
26 Co 2b 27 Co 2b 4.09 .
26 Co 2b 28 Co 2b 5.43 .
26 Co 2b 29 Co 2b 3.79 .
26 Co 2b 30 Co 2b 4.04 .
26 Co 2b 31 Co 2b 2.77 .
26 Co 2b 32 Co 1a 6.59 .
26 Co 2b 33 Co 2b 4.21 .
26 Co 2b 34 Co 2b 3.96 .
26 Co 2b 35 Zr 1a 2.84 .
26 Co 2b 36 Zr 1a 4.70 .
26 Co 2b 37 Zr 1a 2.75 .
26 Co 2b 38 Zr 1a 6.38 .
27 Co 2b 28 Co 2b 4.47 .
27 Co 2b 29 Co 2b 5.30 .
27 Co 2b 30 Co 2b 2.39 .
27 Co 2b 31 Co 2b 4.42 .
27 Co 2b 32 Co 1a 4.09 .
27 Co 2b 33 Co 2b 6.10 .
27 Co 2b 34 Co 2b 6.10 .
27 Co 2b 35 Zr 1a 6.54 .
27 Co 2b 36 Zr 1a 2.90 .
27 Co 2b 37 Zr 1a 2.85 .
27 Co 2b 38 Zr 1a 2.82 .
28 Co 2b 29 Co 2b 2.29 .
28 Co 2b 30 Co 2b 2.51 .
28 Co 2b 31 Co 2b 5.02 .
28 Co 2b 32 Co 1a 2.40 .
28 Co 2b 33 Co 2b 2.62 .
28 Co 2b 34 Co 2b 4.10 .
28 Co 2b 35 Zr 1a 3.18 .
28 Co 2b 36 Zr 1a 2.91 .
28 Co 2b 37 Zr 1a 6.18 .
28 Co 2b 38 Zr 1a 2.97 .
29 Co 2b 30 Co 2b 3.84 .
29 Co 2b 31 Co 2b 4.13 .
29 Co 2b 32 Co 1a 3.90 .
29 Co 2b 33 Co 2b 2.53 .
29 Co 2b 34 Co 2b 2.34 .
29 Co 2b 35 Zr 1a 2.82 .
29 Co 2b 36 Zr 1a 4.88 .
29 Co 2b 37 Zr 1a 5.40 .
29 Co 2b 38 Zr 1a 3.01 .
30 Co 2b 31 Co 2b 5.14 .
30 Co 2b 32 Co 1a 3.64 .
30 Co 2b 33 Co 2b 4.81 .
30 Co 2b 34 Co 2b 4.95 .
30 Co 2b 35 Zr 1a 5.57 .
30 Co 2b 36 Zr 1a 3.06 .
30 Co 2b 37 Zr 1a 4.39 .
30 Co 2b 38 Zr 1a 2.76 .
31 Co 2b 32 Co 1a 5.19 .
31 Co 2b 33 Co 2b 2.75 .
31 Co 2b 34 Co 2b 4.58 .
31 Co 2b 35 Zr 1a 2.92 .
31 Co 2b 36 Zr 1a 4.64 .
31 Co 2b 37 Zr 1a 2.86 .
31 Co 2b 38 Zr 1a 6.09 .
32 Co 1a 33 Co 2b 2.56 .
32 Co 1a 34 Co 2b 4.57 .
32 Co 1a 35 Zr 1a 4.54 .
32 Co 1a 36 Zr 1a 2.97 .
32 Co 1a 37 Zr 1a 5.41 .
32 Co 1a 38 Zr 1a 3.12 .
33 Co 2b 34 Co 2b 4.08 .
33 Co 2b 35 Zr 1a 2.69 .
33 Co 2b 36 Zr 1a 4.83 .
33 Co 2b 37 Zr 1a 4.56 .
33 Co 2b 38 Zr 1a 3.63 .
34 Co 2b 35 Zr 1a 2.69 .
34 Co 2b 36 Zr 1a 4.84 .
34 Co 2b 37 Zr 1a 4.55 .
34 Co 2b 38 Zr 1a 3.64 .
35 Zr 1a 36 Zr 1a 5.44 .
35 Zr 1a 37 Zr 1a 4.70 .
35 Zr 1a 38 Zr 1a 5.39 .
36 Zr 1a 37 Zr 1a 5.08 .
36 Zr 1a 38 Zr 1a 3.68 .
37 Zr 1a 38 Zr 1a 4.97 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

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