Material:

Zr3AlCo8

ID:

MMD-1836

Explore database:

Compounds with the same formula: Zr3AlCo8 (1 entry found)
Compounds with the same elements: Zr-Al-Co (7 entries found)
Navigation:
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

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

Zr3AlCo8

The number of formula units per unit cell

3

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

4.8516

b (Å)

4.8516

c (Å)

23.8021

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

485.199

Density (g/cm3)

7.927

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-327.5 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr3AlCo8

1 entry found

Compounds with the same elements: Zr-Al-Co

7 entries found

Binary compounds in Zr-Al system

No entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Al-Co system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.50 μB/cell

Averaged magnetic moment

0.10 μB/atom

Magnetic polarization, Js = μ0Ms

0.08 T (= 63.7 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 Zr 3a 0.333333 0.666667 0.042715 -0.03 . .
2 Zr 3a 0.666667 0.333333 0.327854 -0.04 . .
3 Zr 3a 0.333333 0.666667 0.171039 -0.03 . .
4 Zr 3a 0.000000 0.000000 0.376049 -0.03 . .
5 Zr 3a 0.333333 0.666667 0.661187 -0.04 . .
6 Zr 3a 0.000000 0.000000 0.504372 -0.03 . .
7 Zr 3a 0.666667 0.333333 0.709382 -0.03 . .
8 Zr 3a 0.000000 0.000000 0.994521 -0.04 . .
9 Zr 3a 0.666667 0.333333 0.837705 -0.03 . .
10 Al 3a 0.666667 0.333333 0.207109 -0.00 . .
11 Al 3a 0.333333 0.666667 0.540443 -0.00 . .
12 Al 3a 0.000000 0.000000 0.873776 -0.00 . .
13 Co 9b 0.667964 0.833982 0.269775 0.17 . .
14 Co 9b 0.337349 0.168674 0.105374 0.16 . .
15 Co 9b 0.166018 0.332036 0.269775 0.17 . .
16 Co 9b 0.831326 0.662651 0.105374 0.16 . .
17 Co 9b 0.000000 0.000000 0.188090 0.14 . .
18 Co 9b 0.666667 0.333333 0.021079 0.18 . .
19 Co 9b 0.166018 0.833982 0.269775 0.17 . .
20 Co 9b 0.831326 0.168674 0.105374 0.16 . .
21 Co 9b 0.334630 0.167315 0.603108 0.18 . .
22 Co 9b 0.004015 0.502008 0.438707 0.16 . .
23 Co 9b 0.832685 0.665370 0.603108 0.18 . .
24 Co 9b 0.497992 0.995985 0.438707 0.16 . .
25 Co 9b 0.666667 0.333333 0.521424 0.14 . .
26 Co 9b 0.333333 0.666667 0.354413 0.18 . .
27 Co 9b 0.832685 0.167315 0.603108 0.18 . .
28 Co 9b 0.497992 0.502008 0.438707 0.16 . .
29 Co 9b 0.001297 0.500648 0.936442 0.16 . .
30 Co 9b 0.670682 0.835341 0.772040 0.17 . .
31 Co 3a 0.499352 0.998703 0.936442 0.16 . .
32 Co 3a 0.164659 0.329318 0.772040 0.17 . .
33 Co 3a 0.333333 0.666667 0.854757 0.15 . .
34 Co 3a 0.000000 0.000000 0.687746 0.19 . .
35 Co 3a 0.499352 0.500648 0.936442 0.16 . .
36 Co 3a 0.164659 0.835341 0.772040 0.17 . .
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 Zr 3a 2 Zr 3a 7.34 .
1 Zr 3a 3 Zr 3a 3.05 .
1 Zr 3a 4 Zr 3a 8.41 .
1 Zr 3a 5 Zr 3a 9.08 .
1 Zr 3a 6 Zr 3a 11.34 .
1 Zr 3a 7 Zr 3a 8.41 .
1 Zr 3a 8 Zr 3a 3.03 .
1 Zr 3a 9 Zr 3a 5.63 .
1 Zr 3a 10 Al 3a 4.81 .
1 Zr 3a 11 Al 3a 11.85 .
1 Zr 3a 12 Al 3a 4.90 .
1 Zr 3a 13 Co 9b 5.58 .
1 Zr 3a 14 Co 9b 2.85 .
1 Zr 3a 15 Co 9b 5.58 .
1 Zr 3a 16 Co 9b 2.85 .
1 Zr 3a 17 Co 9b 4.45 .
1 Zr 3a 18 Co 9b 2.85 .
1 Zr 3a 19 Co 9b 5.58 .
1 Zr 3a 20 Co 9b 2.85 .
1 Zr 3a 21 Co 9b 10.74 .
1 Zr 3a 22 Co 9b 9.53 .
1 Zr 3a 23 Co 9b 10.74 .
1 Zr 3a 24 Co 9b 9.53 .
1 Zr 3a 25 Co 9b 11.73 .
1 Zr 3a 26 Co 9b 7.42 .
1 Zr 3a 27 Co 9b 10.74 .
1 Zr 3a 28 Co 9b 9.53 .
1 Zr 3a 29 Co 9b 2.89 .
1 Zr 3a 30 Co 9b 6.60 .
1 Zr 3a 31 Co 3a 2.89 .
1 Zr 3a 32 Co 3a 6.60 .
1 Zr 3a 33 Co 3a 4.47 .
1 Zr 3a 34 Co 3a 8.90 .
1 Zr 3a 35 Co 3a 2.89 .
1 Zr 3a 36 Co 3a 6.60 .
2 Zr 3a 3 Zr 3a 4.67 .
2 Zr 3a 4 Zr 3a 3.03 .
2 Zr 3a 5 Zr 3a 8.41 .
2 Zr 3a 6 Zr 3a 5.05 .
2 Zr 3a 7 Zr 3a 9.08 .
2 Zr 3a 8 Zr 3a 8.41 .
2 Zr 3a 9 Zr 3a 11.67 .
2 Zr 3a 10 Al 3a 2.87 .
2 Zr 3a 11 Al 3a 5.78 .
2 Zr 3a 12 Al 3a 11.17 .
2 Zr 3a 13 Co 9b 2.79 .
2 Zr 3a 14 Co 9b 5.47 .
2 Zr 3a 15 Co 9b 2.79 .
2 Zr 3a 16 Co 9b 5.47 .
2 Zr 3a 17 Co 9b 4.35 .
2 Zr 3a 18 Co 9b 7.30 .
2 Zr 3a 19 Co 9b 2.79 .
2 Zr 3a 20 Co 9b 5.47 .
2 Zr 3a 21 Co 9b 6.70 .
2 Zr 3a 22 Co 9b 3.00 .
2 Zr 3a 23 Co 9b 6.70 .
2 Zr 3a 24 Co 9b 3.00 .
2 Zr 3a 25 Co 9b 4.61 .
2 Zr 3a 26 Co 9b 2.87 .
2 Zr 3a 27 Co 9b 6.70 .
2 Zr 3a 28 Co 9b 3.00 .
2 Zr 3a 29 Co 9b 9.42 .
2 Zr 3a 30 Co 9b 10.85 .
2 Zr 3a 31 Co 3a 9.42 .
2 Zr 3a 32 Co 3a 10.85 .
2 Zr 3a 33 Co 3a 11.60 .
2 Zr 3a 34 Co 3a 9.01 .
2 Zr 3a 35 Co 3a 9.42 .
2 Zr 3a 36 Co 3a 10.85 .
3 Zr 3a 4 Zr 3a 5.63 .
3 Zr 3a 5 Zr 3a 11.67 .
3 Zr 3a 6 Zr 3a 8.41 .
3 Zr 3a 7 Zr 3a 11.34 .
3 Zr 3a 8 Zr 3a 5.05 .
3 Zr 3a 9 Zr 3a 8.41 .
3 Zr 3a 10 Al 3a 2.93 .
3 Zr 3a 11 Al 3a 8.79 .
3 Zr 3a 12 Al 3a 7.61 .
3 Zr 3a 13 Co 9b 2.74 .
3 Zr 3a 14 Co 9b 2.89 .
3 Zr 3a 15 Co 9b 2.74 .
3 Zr 3a 16 Co 9b 2.89 .
3 Zr 3a 17 Co 9b 2.83 .
3 Zr 3a 18 Co 9b 4.54 .
3 Zr 3a 19 Co 9b 2.74 .
3 Zr 3a 20 Co 9b 2.89 .
3 Zr 3a 21 Co 9b 10.57 .
3 Zr 3a 22 Co 9b 6.52 .
3 Zr 3a 23 Co 9b 10.57 .
3 Zr 3a 24 Co 9b 6.52 .
3 Zr 3a 25 Co 9b 8.80 .
3 Zr 3a 26 Co 9b 4.36 .
3 Zr 3a 27 Co 9b 10.57 .
3 Zr 3a 28 Co 9b 6.52 .
3 Zr 3a 29 Co 9b 5.76 .
3 Zr 3a 30 Co 9b 9.60 .
3 Zr 3a 31 Co 3a 5.76 .
3 Zr 3a 32 Co 3a 9.60 .
3 Zr 3a 33 Co 3a 7.53 .
3 Zr 3a 34 Co 3a 11.84 .
3 Zr 3a 35 Co 3a 5.76 .
3 Zr 3a 36 Co 3a 9.60 .
4 Zr 3a 5 Zr 3a 7.34 .
4 Zr 3a 6 Zr 3a 3.05 .
4 Zr 3a 7 Zr 3a 8.41 .
4 Zr 3a 8 Zr 3a 9.08 .
4 Zr 3a 9 Zr 3a 11.34 .
4 Zr 3a 10 Al 3a 4.90 .
4 Zr 3a 11 Al 3a 4.81 .
4 Zr 3a 12 Al 3a 11.85 .
4 Zr 3a 13 Co 9b 2.89 .
4 Zr 3a 14 Co 9b 6.60 .
4 Zr 3a 15 Co 9b 2.89 .
4 Zr 3a 16 Co 9b 6.60 .
4 Zr 3a 17 Co 9b 4.47 .
4 Zr 3a 18 Co 9b 8.90 .
4 Zr 3a 19 Co 9b 2.89 .
4 Zr 3a 20 Co 9b 6.60 .
4 Zr 3a 21 Co 9b 5.58 .
4 Zr 3a 22 Co 9b 2.85 .
4 Zr 3a 23 Co 9b 5.58 .
4 Zr 3a 24 Co 9b 2.85 .
4 Zr 3a 25 Co 9b 4.45 .
4 Zr 3a 26 Co 9b 2.85 .
4 Zr 3a 27 Co 9b 5.58 .
4 Zr 3a 28 Co 9b 2.85 .
4 Zr 3a 29 Co 9b 10.74 .
4 Zr 3a 30 Co 9b 9.53 .
4 Zr 3a 31 Co 3a 10.74 .
4 Zr 3a 32 Co 3a 9.53 .
4 Zr 3a 33 Co 3a 11.73 .
4 Zr 3a 34 Co 3a 7.42 .
4 Zr 3a 35 Co 3a 10.74 .
4 Zr 3a 36 Co 3a 9.53 .
5 Zr 3a 6 Zr 3a 4.67 .
5 Zr 3a 7 Zr 3a 3.03 .
5 Zr 3a 8 Zr 3a 8.41 .
5 Zr 3a 9 Zr 3a 5.05 .
5 Zr 3a 10 Al 3a 11.17 .
5 Zr 3a 11 Al 3a 2.87 .
5 Zr 3a 12 Al 3a 5.78 .
5 Zr 3a 13 Co 9b 9.42 .
5 Zr 3a 14 Co 9b 10.85 .
5 Zr 3a 15 Co 9b 9.42 .
5 Zr 3a 16 Co 9b 10.85 .
5 Zr 3a 17 Co 9b 11.60 .
5 Zr 3a 18 Co 9b 9.01 .
5 Zr 3a 19 Co 9b 9.42 .
5 Zr 3a 20 Co 9b 10.85 .
5 Zr 3a 21 Co 9b 2.79 .
5 Zr 3a 22 Co 9b 5.47 .
5 Zr 3a 23 Co 9b 2.79 .
5 Zr 3a 24 Co 9b 5.47 .
5 Zr 3a 25 Co 9b 4.35 .
5 Zr 3a 26 Co 9b 7.30 .
5 Zr 3a 27 Co 9b 2.79 .
5 Zr 3a 28 Co 9b 5.47 .
5 Zr 3a 29 Co 9b 6.70 .
5 Zr 3a 30 Co 9b 3.00 .
5 Zr 3a 31 Co 3a 6.70 .
5 Zr 3a 32 Co 3a 3.00 .
5 Zr 3a 33 Co 3a 4.61 .
5 Zr 3a 34 Co 3a 2.87 .
5 Zr 3a 35 Co 3a 6.70 .
5 Zr 3a 36 Co 3a 3.00 .
6 Zr 3a 7 Zr 3a 5.63 .
6 Zr 3a 8 Zr 3a 11.67 .
6 Zr 3a 9 Zr 3a 8.41 .
6 Zr 3a 10 Al 3a 7.61 .
6 Zr 3a 11 Al 3a 2.93 .
6 Zr 3a 12 Al 3a 8.79 .
6 Zr 3a 13 Co 9b 5.76 .
6 Zr 3a 14 Co 9b 9.60 .
6 Zr 3a 15 Co 9b 5.76 .
6 Zr 3a 16 Co 9b 9.60 .
6 Zr 3a 17 Co 9b 7.53 .
6 Zr 3a 18 Co 9b 11.84 .
6 Zr 3a 19 Co 9b 5.76 .
6 Zr 3a 20 Co 9b 9.60 .
6 Zr 3a 21 Co 9b 2.74 .
6 Zr 3a 22 Co 9b 2.89 .
6 Zr 3a 23 Co 9b 2.74 .
6 Zr 3a 24 Co 9b 2.89 .
6 Zr 3a 25 Co 9b 2.83 .
6 Zr 3a 26 Co 9b 4.54 .
6 Zr 3a 27 Co 9b 2.74 .
6 Zr 3a 28 Co 9b 2.89 .
6 Zr 3a 29 Co 9b 10.57 .
6 Zr 3a 30 Co 9b 6.52 .
6 Zr 3a 31 Co 3a 10.57 .
6 Zr 3a 32 Co 3a 6.52 .
6 Zr 3a 33 Co 3a 8.80 .
6 Zr 3a 34 Co 3a 4.36 .
6 Zr 3a 35 Co 3a 10.57 .
6 Zr 3a 36 Co 3a 6.52 .
7 Zr 3a 8 Zr 3a 7.34 .
7 Zr 3a 9 Zr 3a 3.05 .
7 Zr 3a 10 Al 3a 11.85 .
7 Zr 3a 11 Al 3a 4.90 .
7 Zr 3a 12 Al 3a 4.81 .
7 Zr 3a 13 Co 9b 10.74 .
7 Zr 3a 14 Co 9b 9.53 .
7 Zr 3a 15 Co 9b 10.74 .
7 Zr 3a 16 Co 9b 9.53 .
7 Zr 3a 17 Co 9b 11.73 .
7 Zr 3a 18 Co 9b 7.42 .
7 Zr 3a 19 Co 9b 10.74 .
7 Zr 3a 20 Co 9b 9.53 .
7 Zr 3a 21 Co 9b 2.89 .
7 Zr 3a 22 Co 9b 6.60 .
7 Zr 3a 23 Co 9b 2.89 .
7 Zr 3a 24 Co 9b 6.60 .
7 Zr 3a 25 Co 9b 4.47 .
7 Zr 3a 26 Co 9b 8.90 .
7 Zr 3a 27 Co 9b 2.89 .
7 Zr 3a 28 Co 9b 6.60 .
7 Zr 3a 29 Co 9b 5.58 .
7 Zr 3a 30 Co 9b 2.85 .
7 Zr 3a 31 Co 3a 5.58 .
7 Zr 3a 32 Co 3a 2.85 .
7 Zr 3a 33 Co 3a 4.45 .
7 Zr 3a 34 Co 3a 2.85 .
7 Zr 3a 35 Co 3a 5.58 .
7 Zr 3a 36 Co 3a 2.85 .
8 Zr 3a 9 Zr 3a 4.67 .
8 Zr 3a 10 Al 3a 5.78 .
8 Zr 3a 11 Al 3a 11.17 .
8 Zr 3a 12 Al 3a 2.87 .
8 Zr 3a 13 Co 9b 6.70 .
8 Zr 3a 14 Co 9b 3.00 .
8 Zr 3a 15 Co 9b 6.70 .
8 Zr 3a 16 Co 9b 3.00 .
8 Zr 3a 17 Co 9b 4.61 .
8 Zr 3a 18 Co 9b 2.87 .
8 Zr 3a 19 Co 9b 6.70 .
8 Zr 3a 20 Co 9b 3.00 .
8 Zr 3a 21 Co 9b 9.42 .
8 Zr 3a 22 Co 9b 10.85 .
8 Zr 3a 23 Co 9b 9.42 .
8 Zr 3a 24 Co 9b 10.85 .
8 Zr 3a 25 Co 9b 11.60 .
8 Zr 3a 26 Co 9b 9.01 .
8 Zr 3a 27 Co 9b 9.42 .
8 Zr 3a 28 Co 9b 10.85 .
8 Zr 3a 29 Co 9b 2.79 .
8 Zr 3a 30 Co 9b 5.47 .
8 Zr 3a 31 Co 3a 2.79 .
8 Zr 3a 32 Co 3a 5.47 .
8 Zr 3a 33 Co 3a 4.35 .
8 Zr 3a 34 Co 3a 7.30 .
8 Zr 3a 35 Co 3a 2.79 .
8 Zr 3a 36 Co 3a 5.47 .
9 Zr 3a 10 Al 3a 8.79 .
9 Zr 3a 11 Al 3a 7.61 .
9 Zr 3a 12 Al 3a 2.93 .
9 Zr 3a 13 Co 9b 10.57 .
9 Zr 3a 14 Co 9b 6.52 .
9 Zr 3a 15 Co 9b 10.57 .
9 Zr 3a 16 Co 9b 6.52 .
9 Zr 3a 17 Co 9b 8.80 .
9 Zr 3a 18 Co 9b 4.36 .
9 Zr 3a 19 Co 9b 10.57 .
9 Zr 3a 20 Co 9b 6.52 .
9 Zr 3a 21 Co 9b 5.76 .
9 Zr 3a 22 Co 9b 9.60 .
9 Zr 3a 23 Co 9b 5.76 .
9 Zr 3a 24 Co 9b 9.60 .
9 Zr 3a 25 Co 9b 7.53 .
9 Zr 3a 26 Co 9b 11.84 .
9 Zr 3a 27 Co 9b 5.76 .
9 Zr 3a 28 Co 9b 9.60 .
9 Zr 3a 29 Co 9b 2.74 .
9 Zr 3a 30 Co 9b 2.89 .
9 Zr 3a 31 Co 3a 2.74 .
9 Zr 3a 32 Co 3a 2.89 .
9 Zr 3a 33 Co 3a 2.83 .
9 Zr 3a 34 Co 3a 4.54 .
9 Zr 3a 35 Co 3a 2.74 .
9 Zr 3a 36 Co 3a 2.89 .
10 Al 3a 11 Al 3a 8.41 .
10 Al 3a 12 Al 3a 8.41 .
10 Al 3a 13 Co 9b 2.85 .
10 Al 3a 14 Co 9b 2.79 .
10 Al 3a 15 Co 9b 2.85 .
10 Al 3a 16 Co 9b 2.79 .
10 Al 3a 17 Co 9b 2.84 .
10 Al 3a 18 Co 9b 4.43 .
10 Al 3a 19 Co 9b 2.85 .
10 Al 3a 20 Co 9b 2.79 .
10 Al 3a 21 Co 9b 9.53 .
10 Al 3a 22 Co 9b 5.69 .
10 Al 3a 23 Co 9b 9.53 .
10 Al 3a 24 Co 9b 5.69 .
10 Al 3a 25 Co 9b 7.48 .
10 Al 3a 26 Co 9b 4.49 .
10 Al 3a 27 Co 9b 9.53 .
10 Al 3a 28 Co 9b 5.69 .
10 Al 3a 29 Co 9b 6.59 .
10 Al 3a 30 Co 9b 10.64 .
10 Al 3a 31 Co 3a 6.59 .
10 Al 3a 32 Co 3a 10.64 .
10 Al 3a 33 Co 3a 8.84 .
10 Al 3a 34 Co 3a 11.78 .
10 Al 3a 35 Co 3a 6.59 .
10 Al 3a 36 Co 3a 10.64 .
11 Al 3a 12 Al 3a 8.41 .
11 Al 3a 13 Co 9b 6.59 .
11 Al 3a 14 Co 9b 10.64 .
11 Al 3a 15 Co 9b 6.59 .
11 Al 3a 16 Co 9b 10.64 .
11 Al 3a 17 Co 9b 8.84 .
11 Al 3a 18 Co 9b 11.78 .
11 Al 3a 19 Co 9b 6.59 .
11 Al 3a 20 Co 9b 10.64 .
11 Al 3a 21 Co 9b 2.85 .
11 Al 3a 22 Co 9b 2.79 .
11 Al 3a 23 Co 9b 2.85 .
11 Al 3a 24 Co 9b 2.79 .
11 Al 3a 25 Co 9b 2.84 .
11 Al 3a 26 Co 9b 4.43 .
11 Al 3a 27 Co 9b 2.85 .
11 Al 3a 28 Co 9b 2.79 .
11 Al 3a 29 Co 9b 9.53 .
11 Al 3a 30 Co 9b 5.69 .
11 Al 3a 31 Co 3a 9.53 .
11 Al 3a 32 Co 3a 5.69 .
11 Al 3a 33 Co 3a 7.48 .
11 Al 3a 34 Co 3a 4.49 .
11 Al 3a 35 Co 3a 9.53 .
11 Al 3a 36 Co 3a 5.69 .
12 Al 3a 13 Co 9b 9.53 .
12 Al 3a 14 Co 9b 5.69 .
12 Al 3a 15 Co 9b 9.53 .
12 Al 3a 16 Co 9b 5.69 .
12 Al 3a 17 Co 9b 7.48 .
12 Al 3a 18 Co 9b 4.49 .
12 Al 3a 19 Co 9b 9.53 .
12 Al 3a 20 Co 9b 5.69 .
12 Al 3a 21 Co 9b 6.59 .
12 Al 3a 22 Co 9b 10.64 .
12 Al 3a 23 Co 9b 6.59 .
12 Al 3a 24 Co 9b 10.64 .
12 Al 3a 25 Co 9b 8.84 .
12 Al 3a 26 Co 9b 11.78 .
12 Al 3a 27 Co 9b 6.59 .
12 Al 3a 28 Co 9b 10.64 .
12 Al 3a 29 Co 9b 2.85 .
12 Al 3a 30 Co 9b 2.79 .
12 Al 3a 31 Co 3a 2.85 .
12 Al 3a 32 Co 3a 2.79 .
12 Al 3a 33 Co 3a 2.84 .
12 Al 3a 34 Co 3a 4.43 .
12 Al 3a 35 Co 3a 2.85 .
12 Al 3a 36 Co 3a 2.79 .
13 Co 9b 14 Co 9b 4.81 .
13 Co 9b 15 Co 9b 2.42 .
13 Co 9b 16 Co 9b 4.16 .
13 Co 9b 17 Co 9b 2.39 .
13 Co 9b 18 Co 9b 6.40 .
13 Co 9b 19 Co 9b 2.42 .
13 Co 9b 20 Co 9b 4.16 .
13 Co 9b 21 Co 9b 8.41 .
13 Co 9b 22 Co 9b 4.89 .
13 Co 9b 23 Co 9b 8.06 .
13 Co 9b 24 Co 9b 4.26 .
13 Co 9b 25 Co 9b 6.46 .
13 Co 9b 26 Co 9b 2.46 .
13 Co 9b 27 Co 9b 8.06 .
13 Co 9b 28 Co 9b 4.26 .
13 Co 9b 29 Co 9b 8.41 .
13 Co 9b 30 Co 9b 11.85 .
13 Co 9b 31 Co 3a 8.06 .
13 Co 9b 32 Co 3a 12.09 .
13 Co 9b 33 Co 3a 9.98 .
13 Co 9b 34 Co 3a 10.05 .
13 Co 9b 35 Co 3a 8.06 .
13 Co 9b 36 Co 3a 12.09 .
14 Co 9b 15 Co 9b 4.16 .
14 Co 9b 16 Co 9b 2.40 .
14 Co 9b 17 Co 9b 2.43 .
14 Co 9b 18 Co 9b 2.44 .
14 Co 9b 19 Co 9b 4.16 .
14 Co 9b 20 Co 9b 2.40 .
14 Co 9b 21 Co 9b 11.85 .
14 Co 9b 22 Co 9b 8.41 .
14 Co 9b 23 Co 9b 12.09 .
14 Co 9b 24 Co 9b 8.06 .
14 Co 9b 25 Co 9b 10.00 .
14 Co 9b 26 Co 9b 6.40 .
14 Co 9b 27 Co 9b 12.09 .
14 Co 9b 28 Co 9b 8.06 .
14 Co 9b 29 Co 9b 4.89 .
14 Co 9b 30 Co 9b 8.41 .
14 Co 9b 31 Co 3a 4.26 .
14 Co 9b 32 Co 3a 8.06 .
14 Co 9b 33 Co 3a 6.44 .
14 Co 9b 34 Co 3a 10.04 .
14 Co 9b 35 Co 3a 4.26 .
14 Co 9b 36 Co 3a 8.06 .
15 Co 9b 16 Co 9b 4.81 .
15 Co 9b 17 Co 9b 2.39 .
15 Co 9b 18 Co 9b 6.40 .
15 Co 9b 19 Co 9b 2.42 .
15 Co 9b 20 Co 9b 4.16 .
15 Co 9b 21 Co 9b 8.06 .
15 Co 9b 22 Co 9b 4.26 .
15 Co 9b 23 Co 9b 8.41 .
15 Co 9b 24 Co 9b 4.89 .
15 Co 9b 25 Co 9b 6.46 .
15 Co 9b 26 Co 9b 2.46 .
15 Co 9b 27 Co 9b 8.06 .
15 Co 9b 28 Co 9b 4.26 .
15 Co 9b 29 Co 9b 8.06 .
15 Co 9b 30 Co 9b 12.09 .
15 Co 9b 31 Co 3a 8.41 .
15 Co 9b 32 Co 3a 11.85 .
15 Co 9b 33 Co 3a 9.98 .
15 Co 9b 34 Co 3a 10.05 .
15 Co 9b 35 Co 3a 8.06 .
15 Co 9b 36 Co 3a 12.09 .
16 Co 9b 17 Co 9b 2.43 .
16 Co 9b 18 Co 9b 2.44 .
16 Co 9b 19 Co 9b 4.16 .
16 Co 9b 20 Co 9b 2.40 .
16 Co 9b 21 Co 9b 12.09 .
16 Co 9b 22 Co 9b 8.06 .
16 Co 9b 23 Co 9b 11.85 .
16 Co 9b 24 Co 9b 8.41 .
16 Co 9b 25 Co 9b 10.00 .
16 Co 9b 26 Co 9b 6.40 .
16 Co 9b 27 Co 9b 12.09 .
16 Co 9b 28 Co 9b 8.06 .
16 Co 9b 29 Co 9b 4.26 .
16 Co 9b 30 Co 9b 8.06 .
16 Co 9b 31 Co 3a 4.89 .
16 Co 9b 32 Co 3a 8.41 .
16 Co 9b 33 Co 3a 6.44 .
16 Co 9b 34 Co 3a 10.04 .
16 Co 9b 35 Co 3a 4.26 .
16 Co 9b 36 Co 3a 8.06 .
17 Co 9b 18 Co 9b 4.86 .
17 Co 9b 19 Co 9b 2.39 .
17 Co 9b 20 Co 9b 2.43 .
17 Co 9b 21 Co 9b 9.98 .
17 Co 9b 22 Co 9b 6.44 .
17 Co 9b 23 Co 9b 9.98 .
17 Co 9b 24 Co 9b 6.44 .
17 Co 9b 25 Co 9b 8.41 .
17 Co 9b 26 Co 9b 4.85 .
17 Co 9b 27 Co 9b 9.98 .
17 Co 9b 28 Co 9b 6.44 .
17 Co 9b 29 Co 9b 6.46 .
17 Co 9b 30 Co 9b 10.00 .
17 Co 9b 31 Co 3a 6.46 .
17 Co 9b 32 Co 3a 10.00 .
17 Co 9b 33 Co 3a 8.41 .
17 Co 9b 34 Co 3a 11.89 .
17 Co 9b 35 Co 3a 6.46 .
17 Co 9b 36 Co 3a 10.00 .
18 Co 9b 19 Co 9b 6.40 .
18 Co 9b 20 Co 9b 2.44 .
18 Co 9b 21 Co 9b 10.05 .
18 Co 9b 22 Co 9b 10.04 .
18 Co 9b 23 Co 9b 10.05 .
18 Co 9b 24 Co 9b 10.04 .
18 Co 9b 25 Co 9b 11.89 .
18 Co 9b 26 Co 9b 8.41 .
18 Co 9b 27 Co 9b 10.05 .
18 Co 9b 28 Co 9b 10.04 .
18 Co 9b 29 Co 9b 2.46 .
18 Co 9b 30 Co 9b 6.40 .
18 Co 9b 31 Co 3a 2.46 .
18 Co 9b 32 Co 3a 6.40 .
18 Co 9b 33 Co 3a 4.85 .
18 Co 9b 34 Co 3a 8.41 .
18 Co 9b 35 Co 3a 2.46 .
18 Co 9b 36 Co 3a 6.40 .
19 Co 9b 20 Co 9b 4.81 .
19 Co 9b 21 Co 9b 8.06 .
19 Co 9b 22 Co 9b 4.26 .
19 Co 9b 23 Co 9b 8.06 .
19 Co 9b 24 Co 9b 4.26 .
19 Co 9b 25 Co 9b 6.46 .
19 Co 9b 26 Co 9b 2.46 .
19 Co 9b 27 Co 9b 8.41 .
19 Co 9b 28 Co 9b 4.89 .
19 Co 9b 29 Co 9b 8.06 .
19 Co 9b 30 Co 9b 12.09 .
19 Co 9b 31 Co 3a 8.06 .
19 Co 9b 32 Co 3a 12.09 .
19 Co 9b 33 Co 3a 9.98 .
19 Co 9b 34 Co 3a 10.05 .
19 Co 9b 35 Co 3a 8.41 .
19 Co 9b 36 Co 3a 11.85 .
20 Co 9b 21 Co 9b 12.09 .
20 Co 9b 22 Co 9b 8.06 .
20 Co 9b 23 Co 9b 12.09 .
20 Co 9b 24 Co 9b 8.06 .
20 Co 9b 25 Co 9b 10.00 .
20 Co 9b 26 Co 9b 6.40 .
20 Co 9b 27 Co 9b 11.85 .
20 Co 9b 28 Co 9b 8.41 .
20 Co 9b 29 Co 9b 4.26 .
20 Co 9b 30 Co 9b 8.06 .
20 Co 9b 31 Co 3a 4.26 .
20 Co 9b 32 Co 3a 8.06 .
20 Co 9b 33 Co 3a 6.44 .
20 Co 9b 34 Co 3a 10.04 .
20 Co 9b 35 Co 3a 4.89 .
20 Co 9b 36 Co 3a 8.41 .
21 Co 9b 22 Co 9b 4.81 .
21 Co 9b 23 Co 9b 2.42 .
21 Co 9b 24 Co 9b 4.16 .
21 Co 9b 25 Co 9b 2.39 .
21 Co 9b 26 Co 9b 6.40 .
21 Co 9b 27 Co 9b 2.42 .
21 Co 9b 28 Co 9b 4.16 .
21 Co 9b 29 Co 9b 8.41 .
21 Co 9b 30 Co 9b 4.89 .
21 Co 9b 31 Co 3a 8.06 .
21 Co 9b 32 Co 3a 4.26 .
21 Co 9b 33 Co 3a 6.46 .
21 Co 9b 34 Co 3a 2.46 .
21 Co 9b 35 Co 3a 8.06 .
21 Co 9b 36 Co 3a 4.26 .
22 Co 9b 23 Co 9b 4.16 .
22 Co 9b 24 Co 9b 2.40 .
22 Co 9b 25 Co 9b 2.43 .
22 Co 9b 26 Co 9b 2.44 .
22 Co 9b 27 Co 9b 4.16 .
22 Co 9b 28 Co 9b 2.40 .
22 Co 9b 29 Co 9b 11.85 .
22 Co 9b 30 Co 9b 8.41 .
22 Co 9b 31 Co 3a 12.09 .
22 Co 9b 32 Co 3a 8.06 .
22 Co 9b 33 Co 3a 10.00 .
22 Co 9b 34 Co 3a 6.40 .
22 Co 9b 35 Co 3a 12.09 .
22 Co 9b 36 Co 3a 8.06 .
23 Co 9b 24 Co 9b 4.81 .
23 Co 9b 25 Co 9b 2.39 .
23 Co 9b 26 Co 9b 6.40 .
23 Co 9b 27 Co 9b 2.42 .
23 Co 9b 28 Co 9b 4.16 .
23 Co 9b 29 Co 9b 8.06 .
23 Co 9b 30 Co 9b 4.26 .
23 Co 9b 31 Co 3a 8.41 .
23 Co 9b 32 Co 3a 4.89 .
23 Co 9b 33 Co 3a 6.46 .
23 Co 9b 34 Co 3a 2.46 .
23 Co 9b 35 Co 3a 8.06 .
23 Co 9b 36 Co 3a 4.26 .
24 Co 9b 25 Co 9b 2.43 .
24 Co 9b 26 Co 9b 2.44 .
24 Co 9b 27 Co 9b 4.16 .
24 Co 9b 28 Co 9b 2.40 .
24 Co 9b 29 Co 9b 12.09 .
24 Co 9b 30 Co 9b 8.06 .
24 Co 9b 31 Co 3a 11.85 .
24 Co 9b 32 Co 3a 8.41 .
24 Co 9b 33 Co 3a 10.00 .
24 Co 9b 34 Co 3a 6.40 .
24 Co 9b 35 Co 3a 12.09 .
24 Co 9b 36 Co 3a 8.06 .
25 Co 9b 26 Co 9b 4.86 .
25 Co 9b 27 Co 9b 2.39 .
25 Co 9b 28 Co 9b 2.43 .
25 Co 9b 29 Co 9b 9.98 .
25 Co 9b 30 Co 9b 6.44 .
25 Co 9b 31 Co 3a 9.98 .
25 Co 9b 32 Co 3a 6.44 .
25 Co 9b 33 Co 3a 8.41 .
25 Co 9b 34 Co 3a 4.85 .
25 Co 9b 35 Co 3a 9.98 .
25 Co 9b 36 Co 3a 6.44 .
26 Co 9b 27 Co 9b 6.40 .
26 Co 9b 28 Co 9b 2.44 .
26 Co 9b 29 Co 9b 10.05 .
26 Co 9b 30 Co 9b 10.04 .
26 Co 9b 31 Co 3a 10.05 .
26 Co 9b 32 Co 3a 10.04 .
26 Co 9b 33 Co 3a 11.89 .
26 Co 9b 34 Co 3a 8.41 .
26 Co 9b 35 Co 3a 10.05 .
26 Co 9b 36 Co 3a 10.04 .
27 Co 9b 28 Co 9b 4.81 .
27 Co 9b 29 Co 9b 8.06 .
27 Co 9b 30 Co 9b 4.26 .
27 Co 9b 31 Co 3a 8.06 .
27 Co 9b 32 Co 3a 4.26 .
27 Co 9b 33 Co 3a 6.46 .
27 Co 9b 34 Co 3a 2.46 .
27 Co 9b 35 Co 3a 8.41 .
27 Co 9b 36 Co 3a 4.89 .
28 Co 9b 29 Co 9b 12.09 .
28 Co 9b 30 Co 9b 8.06 .
28 Co 9b 31 Co 3a 12.09 .
28 Co 9b 32 Co 3a 8.06 .
28 Co 9b 33 Co 3a 10.00 .
28 Co 9b 34 Co 3a 6.40 .
28 Co 9b 35 Co 3a 11.85 .
28 Co 9b 36 Co 3a 8.41 .
29 Co 9b 30 Co 9b 4.81 .
29 Co 9b 31 Co 3a 2.42 .
29 Co 9b 32 Co 3a 4.16 .
29 Co 9b 33 Co 3a 2.39 .
29 Co 9b 34 Co 3a 6.40 .
29 Co 9b 35 Co 3a 2.42 .
29 Co 9b 36 Co 3a 4.16 .
30 Co 9b 31 Co 3a 4.16 .
30 Co 9b 32 Co 3a 2.40 .
30 Co 9b 33 Co 3a 2.43 .
30 Co 9b 34 Co 3a 2.44 .
30 Co 9b 35 Co 3a 4.16 .
30 Co 9b 36 Co 3a 2.40 .
31 Co 3a 32 Co 3a 4.81 .
31 Co 3a 33 Co 3a 2.39 .
31 Co 3a 34 Co 3a 6.40 .
31 Co 3a 35 Co 3a 2.42 .
31 Co 3a 36 Co 3a 4.16 .
32 Co 3a 33 Co 3a 2.43 .
32 Co 3a 34 Co 3a 2.44 .
32 Co 3a 35 Co 3a 4.16 .
32 Co 3a 36 Co 3a 2.40 .
33 Co 3a 34 Co 3a 4.86 .
33 Co 3a 35 Co 3a 2.39 .
33 Co 3a 36 Co 3a 2.43 .
34 Co 3a 35 Co 3a 6.40 .
34 Co 3a 36 Co 3a 2.44 .
35 Co 3a 36 Co 3a 4.81 .
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

Materials Project: mp-1215811
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