Material:

Zr3Co8Si

ID:

MMD-1843

Explore database:

Compounds with the same formula: Zr3Co8Si (1 entry found)
Compounds with the same elements: Zr-Co-Si (9 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

Zr3Co8Si

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)

4.8541

b (Å)

4.8541

c (Å)

23.2969

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

475.389

Density (g/cm3)

8.103

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-291.5 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: Zr3Co8Si

1 entry found

Compounds with the same elements: Zr-Co-Si

9 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-Si system

No entries found

Binary compounds in Co-Si system

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

15.63 μB/cell

Averaged magnetic moment

0.43 μB/atom

Magnetic polarization, Js = μ0Ms

0.38 T (= 302.4 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 Zr 3a 0.000000 0.000000 0.622551 -0.11 . .
2 Zr 3a 0.666667 0.333333 0.342817 -0.14 . .
3 Zr 3a 0.000000 0.000000 0.494084 -0.12 . .
4 Zr 3a 0.666667 0.333333 0.955884 -0.11 . .
5 Zr 3a 0.333333 0.666667 0.676150 -0.14 . .
6 Zr 3a 0.666667 0.333333 0.827417 -0.12 . .
7 Zr 3a 0.333333 0.666667 0.289218 -0.11 . .
8 Zr 3a 0.000000 0.000000 0.009484 -0.14 . .
9 Zr 3a 0.333333 0.666667 0.160751 -0.12 . .
10 Co 9b 0.665684 0.832842 0.395042 0.67 . .
11 Co 9b 0.000073 0.500037 0.560240 0.69 . .
12 Co 9b 0.167158 0.832842 0.395042 0.67 . .
13 Co 9b 0.499963 0.500037 0.560240 0.69 . .
14 Co 9b 0.333333 0.666667 0.476462 1.00 . .
15 Co 9b 0.666667 0.333333 0.643622 0.90 . .
16 Co 9b 0.167158 0.334316 0.395042 0.67 . .
17 Co 9b 0.499963 0.999927 0.560240 0.69 . .
18 Co 9b 0.332351 0.166175 0.728376 0.67 . .
19 Co 9b 0.666740 0.833370 0.893573 0.69 . .
20 Co 9b 0.833825 0.166175 0.728376 0.67 . .
21 Co 9b 0.166630 0.833370 0.893573 0.69 . .
22 Co 9b 0.000000 0.000000 0.809795 1.00 . .
23 Co 9b 0.333333 0.666667 0.976955 0.90 . .
24 Co 9b 0.833825 0.667649 0.728376 0.67 . .
25 Co 9b 0.166630 0.333260 0.893573 0.69 . .
26 Co 9b 0.999018 0.499509 0.061709 0.67 . .
27 Co 9b 0.333406 0.166703 0.226907 0.69 . .
28 Co 3a 0.500491 0.499509 0.061709 0.67 . .
29 Co 3a 0.833297 0.166703 0.226907 0.69 . .
30 Co 3a 0.666667 0.333333 0.143128 1.00 . .
31 Co 3a 0.000000 0.000000 0.310288 0.90 . .
32 Co 3a 0.500491 0.000982 0.061709 0.67 . .
33 Co 3a 0.833297 0.666594 0.226907 0.69 . .
34 Si 3a 0.666667 0.333333 0.471284 0.01 . .
35 Si 3a 0.333333 0.666667 0.804617 0.02 . .
36 Si 3a 0.000000 0.000000 0.137951 0.01 . .
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 7.09 .
1 Zr 3a 3 Zr 3a 2.99 .
1 Zr 3a 4 Zr 3a 8.26 .
1 Zr 3a 5 Zr 3a 3.07 .
1 Zr 3a 6 Zr 3a 5.53 .
1 Zr 3a 7 Zr 3a 8.26 .
1 Zr 3a 8 Zr 3a 9.01 .
1 Zr 3a 9 Zr 3a 11.12 .
1 Zr 3a 10 Co 9b 5.48 .
1 Zr 3a 11 Co 9b 2.83 .
1 Zr 3a 12 Co 9b 5.48 .
1 Zr 3a 13 Co 9b 2.83 .
1 Zr 3a 14 Co 9b 4.41 .
1 Zr 3a 15 Co 9b 2.85 .
1 Zr 3a 16 Co 9b 5.48 .
1 Zr 3a 17 Co 9b 2.83 .
1 Zr 3a 18 Co 9b 2.83 .
1 Zr 3a 19 Co 9b 6.47 .
1 Zr 3a 20 Co 9b 2.83 .
1 Zr 3a 21 Co 9b 6.47 .
1 Zr 3a 22 Co 9b 4.36 .
1 Zr 3a 23 Co 9b 8.72 .
1 Zr 3a 24 Co 9b 2.83 .
1 Zr 3a 25 Co 9b 6.47 .
1 Zr 3a 26 Co 9b 10.51 .
1 Zr 3a 27 Co 9b 9.32 .
1 Zr 3a 28 Co 3a 10.51 .
1 Zr 3a 29 Co 3a 9.32 .
1 Zr 3a 30 Co 3a 11.52 .
1 Zr 3a 31 Co 3a 7.27 .
1 Zr 3a 32 Co 3a 10.51 .
1 Zr 3a 33 Co 3a 9.32 .
1 Zr 3a 34 Si 3a 4.50 .
1 Zr 3a 35 Si 3a 5.08 .
1 Zr 3a 36 Si 3a 11.29 .
2 Zr 3a 3 Zr 3a 4.50 .
2 Zr 3a 4 Zr 3a 9.01 .
2 Zr 3a 5 Zr 3a 8.26 .
2 Zr 3a 6 Zr 3a 11.29 .
2 Zr 3a 7 Zr 3a 3.07 .
2 Zr 3a 8 Zr 3a 8.26 .
2 Zr 3a 9 Zr 3a 5.08 .
2 Zr 3a 10 Co 9b 2.71 .
2 Zr 3a 11 Co 9b 5.26 .
2 Zr 3a 12 Co 9b 2.71 .
2 Zr 3a 13 Co 9b 5.26 .
2 Zr 3a 14 Co 9b 4.19 .
2 Zr 3a 15 Co 9b 7.01 .
2 Zr 3a 16 Co 9b 2.71 .
2 Zr 3a 17 Co 9b 5.26 .
2 Zr 3a 18 Co 9b 9.09 .
2 Zr 3a 19 Co 9b 10.74 .
2 Zr 3a 20 Co 9b 9.09 .
2 Zr 3a 21 Co 9b 10.74 .
2 Zr 3a 22 Co 9b 11.23 .
2 Zr 3a 23 Co 9b 8.97 .
2 Zr 3a 24 Co 9b 9.09 .
2 Zr 3a 25 Co 9b 10.74 .
2 Zr 3a 26 Co 9b 6.70 .
2 Zr 3a 27 Co 9b 3.04 .
2 Zr 3a 28 Co 3a 6.70 .
2 Zr 3a 29 Co 3a 3.04 .
2 Zr 3a 30 Co 3a 4.65 .
2 Zr 3a 31 Co 3a 2.90 .
2 Zr 3a 32 Co 3a 6.70 .
2 Zr 3a 33 Co 3a 3.04 .
2 Zr 3a 34 Si 3a 2.99 .
2 Zr 3a 35 Si 3a 11.12 .
2 Zr 3a 36 Si 3a 5.53 .
3 Zr 3a 4 Zr 3a 11.12 .
3 Zr 3a 5 Zr 3a 5.08 .
3 Zr 3a 6 Zr 3a 8.26 .
3 Zr 3a 7 Zr 3a 5.53 .
3 Zr 3a 8 Zr 3a 11.29 .
3 Zr 3a 9 Zr 3a 8.26 .
3 Zr 3a 10 Co 9b 2.70 .
3 Zr 3a 11 Co 9b 2.88 .
3 Zr 3a 12 Co 9b 2.70 .
3 Zr 3a 13 Co 9b 2.88 .
3 Zr 3a 14 Co 9b 2.83 .
3 Zr 3a 15 Co 9b 4.47 .
3 Zr 3a 16 Co 9b 2.70 .
3 Zr 3a 17 Co 9b 2.88 .
3 Zr 3a 18 Co 9b 5.63 .
3 Zr 3a 19 Co 9b 9.41 .
3 Zr 3a 20 Co 9b 5.63 .
3 Zr 3a 21 Co 9b 9.41 .
3 Zr 3a 22 Co 9b 7.36 .
3 Zr 3a 23 Co 9b 11.59 .
3 Zr 3a 24 Co 9b 5.63 .
3 Zr 3a 25 Co 9b 9.41 .
3 Zr 3a 26 Co 9b 10.36 .
3 Zr 3a 27 Co 9b 6.38 .
3 Zr 3a 28 Co 3a 10.36 .
3 Zr 3a 29 Co 3a 6.38 .
3 Zr 3a 30 Co 3a 8.64 .
3 Zr 3a 31 Co 3a 4.28 .
3 Zr 3a 32 Co 3a 10.36 .
3 Zr 3a 33 Co 3a 6.38 .
3 Zr 3a 34 Si 3a 2.85 .
3 Zr 3a 35 Si 3a 7.76 .
3 Zr 3a 36 Si 3a 8.30 .
4 Zr 3a 5 Zr 3a 7.09 .
4 Zr 3a 6 Zr 3a 2.99 .
4 Zr 3a 7 Zr 3a 8.26 .
4 Zr 3a 8 Zr 3a 3.07 .
4 Zr 3a 9 Zr 3a 5.53 .
4 Zr 3a 10 Co 9b 10.51 .
4 Zr 3a 11 Co 9b 9.32 .
4 Zr 3a 12 Co 9b 10.51 .
4 Zr 3a 13 Co 9b 9.32 .
4 Zr 3a 14 Co 9b 11.52 .
4 Zr 3a 15 Co 9b 7.27 .
4 Zr 3a 16 Co 9b 10.51 .
4 Zr 3a 17 Co 9b 9.32 .
4 Zr 3a 18 Co 9b 5.48 .
4 Zr 3a 19 Co 9b 2.83 .
4 Zr 3a 20 Co 9b 5.48 .
4 Zr 3a 21 Co 9b 2.83 .
4 Zr 3a 22 Co 9b 4.41 .
4 Zr 3a 23 Co 9b 2.85 .
4 Zr 3a 24 Co 9b 5.48 .
4 Zr 3a 25 Co 9b 2.83 .
4 Zr 3a 26 Co 9b 2.83 .
4 Zr 3a 27 Co 9b 6.47 .
4 Zr 3a 28 Co 3a 2.83 .
4 Zr 3a 29 Co 3a 6.47 .
4 Zr 3a 30 Co 3a 4.36 .
4 Zr 3a 31 Co 3a 8.72 .
4 Zr 3a 32 Co 3a 2.83 .
4 Zr 3a 33 Co 3a 6.47 .
4 Zr 3a 34 Si 3a 11.29 .
4 Zr 3a 35 Si 3a 4.50 .
4 Zr 3a 36 Si 3a 5.08 .
5 Zr 3a 6 Zr 3a 4.50 .
5 Zr 3a 7 Zr 3a 9.01 .
5 Zr 3a 8 Zr 3a 8.26 .
5 Zr 3a 9 Zr 3a 11.29 .
5 Zr 3a 10 Co 9b 6.70 .
5 Zr 3a 11 Co 9b 3.04 .
5 Zr 3a 12 Co 9b 6.70 .
5 Zr 3a 13 Co 9b 3.04 .
5 Zr 3a 14 Co 9b 4.65 .
5 Zr 3a 15 Co 9b 2.90 .
5 Zr 3a 16 Co 9b 6.70 .
5 Zr 3a 17 Co 9b 3.04 .
5 Zr 3a 18 Co 9b 2.71 .
5 Zr 3a 19 Co 9b 5.26 .
5 Zr 3a 20 Co 9b 2.71 .
5 Zr 3a 21 Co 9b 5.26 .
5 Zr 3a 22 Co 9b 4.19 .
5 Zr 3a 23 Co 9b 7.01 .
5 Zr 3a 24 Co 9b 2.71 .
5 Zr 3a 25 Co 9b 5.26 .
5 Zr 3a 26 Co 9b 9.09 .
5 Zr 3a 27 Co 9b 10.74 .
5 Zr 3a 28 Co 3a 9.09 .
5 Zr 3a 29 Co 3a 10.74 .
5 Zr 3a 30 Co 3a 11.23 .
5 Zr 3a 31 Co 3a 8.97 .
5 Zr 3a 32 Co 3a 9.09 .
5 Zr 3a 33 Co 3a 10.74 .
5 Zr 3a 34 Si 3a 5.53 .
5 Zr 3a 35 Si 3a 2.99 .
5 Zr 3a 36 Si 3a 11.12 .
6 Zr 3a 7 Zr 3a 11.12 .
6 Zr 3a 8 Zr 3a 5.08 .
6 Zr 3a 9 Zr 3a 8.26 .
6 Zr 3a 10 Co 9b 10.36 .
6 Zr 3a 11 Co 9b 6.38 .
6 Zr 3a 12 Co 9b 10.36 .
6 Zr 3a 13 Co 9b 6.38 .
6 Zr 3a 14 Co 9b 8.64 .
6 Zr 3a 15 Co 9b 4.28 .
6 Zr 3a 16 Co 9b 10.36 .
6 Zr 3a 17 Co 9b 6.38 .
6 Zr 3a 18 Co 9b 2.70 .
6 Zr 3a 19 Co 9b 2.88 .
6 Zr 3a 20 Co 9b 2.70 .
6 Zr 3a 21 Co 9b 2.88 .
6 Zr 3a 22 Co 9b 2.83 .
6 Zr 3a 23 Co 9b 4.47 .
6 Zr 3a 24 Co 9b 2.70 .
6 Zr 3a 25 Co 9b 2.88 .
6 Zr 3a 26 Co 9b 5.63 .
6 Zr 3a 27 Co 9b 9.41 .
6 Zr 3a 28 Co 3a 5.63 .
6 Zr 3a 29 Co 3a 9.41 .
6 Zr 3a 30 Co 3a 7.36 .
6 Zr 3a 31 Co 3a 11.59 .
6 Zr 3a 32 Co 3a 5.63 .
6 Zr 3a 33 Co 3a 9.41 .
6 Zr 3a 34 Si 3a 8.30 .
6 Zr 3a 35 Si 3a 2.85 .
6 Zr 3a 36 Si 3a 7.76 .
7 Zr 3a 8 Zr 3a 7.09 .
7 Zr 3a 9 Zr 3a 2.99 .
7 Zr 3a 10 Co 9b 2.83 .
7 Zr 3a 11 Co 9b 6.47 .
7 Zr 3a 12 Co 9b 2.83 .
7 Zr 3a 13 Co 9b 6.47 .
7 Zr 3a 14 Co 9b 4.36 .
7 Zr 3a 15 Co 9b 8.72 .
7 Zr 3a 16 Co 9b 2.83 .
7 Zr 3a 17 Co 9b 6.47 .
7 Zr 3a 18 Co 9b 10.51 .
7 Zr 3a 19 Co 9b 9.32 .
7 Zr 3a 20 Co 9b 10.51 .
7 Zr 3a 21 Co 9b 9.32 .
7 Zr 3a 22 Co 9b 11.52 .
7 Zr 3a 23 Co 9b 7.27 .
7 Zr 3a 24 Co 9b 10.51 .
7 Zr 3a 25 Co 9b 9.32 .
7 Zr 3a 26 Co 9b 5.48 .
7 Zr 3a 27 Co 9b 2.83 .
7 Zr 3a 28 Co 3a 5.48 .
7 Zr 3a 29 Co 3a 2.83 .
7 Zr 3a 30 Co 3a 4.41 .
7 Zr 3a 31 Co 3a 2.85 .
7 Zr 3a 32 Co 3a 5.48 .
7 Zr 3a 33 Co 3a 2.83 .
7 Zr 3a 34 Si 3a 5.08 .
7 Zr 3a 35 Si 3a 11.29 .
7 Zr 3a 36 Si 3a 4.50 .
8 Zr 3a 9 Zr 3a 4.50 .
8 Zr 3a 10 Co 9b 9.09 .
8 Zr 3a 11 Co 9b 10.74 .
8 Zr 3a 12 Co 9b 9.09 .
8 Zr 3a 13 Co 9b 10.74 .
8 Zr 3a 14 Co 9b 11.23 .
8 Zr 3a 15 Co 9b 8.97 .
8 Zr 3a 16 Co 9b 9.09 .
8 Zr 3a 17 Co 9b 10.74 .
8 Zr 3a 18 Co 9b 6.70 .
8 Zr 3a 19 Co 9b 3.04 .
8 Zr 3a 20 Co 9b 6.70 .
8 Zr 3a 21 Co 9b 3.04 .
8 Zr 3a 22 Co 9b 4.65 .
8 Zr 3a 23 Co 9b 2.90 .
8 Zr 3a 24 Co 9b 6.70 .
8 Zr 3a 25 Co 9b 3.04 .
8 Zr 3a 26 Co 9b 2.71 .
8 Zr 3a 27 Co 9b 5.26 .
8 Zr 3a 28 Co 3a 2.71 .
8 Zr 3a 29 Co 3a 5.26 .
8 Zr 3a 30 Co 3a 4.19 .
8 Zr 3a 31 Co 3a 7.01 .
8 Zr 3a 32 Co 3a 2.71 .
8 Zr 3a 33 Co 3a 5.26 .
8 Zr 3a 34 Si 3a 11.12 .
8 Zr 3a 35 Si 3a 5.53 .
8 Zr 3a 36 Si 3a 2.99 .
9 Zr 3a 10 Co 9b 5.63 .
9 Zr 3a 11 Co 9b 9.41 .
9 Zr 3a 12 Co 9b 5.63 .
9 Zr 3a 13 Co 9b 9.41 .
9 Zr 3a 14 Co 9b 7.36 .
9 Zr 3a 15 Co 9b 11.59 .
9 Zr 3a 16 Co 9b 5.63 .
9 Zr 3a 17 Co 9b 9.41 .
9 Zr 3a 18 Co 9b 10.36 .
9 Zr 3a 19 Co 9b 6.38 .
9 Zr 3a 20 Co 9b 10.36 .
9 Zr 3a 21 Co 9b 6.38 .
9 Zr 3a 22 Co 9b 8.64 .
9 Zr 3a 23 Co 9b 4.28 .
9 Zr 3a 24 Co 9b 10.36 .
9 Zr 3a 25 Co 9b 6.38 .
9 Zr 3a 26 Co 9b 2.70 .
9 Zr 3a 27 Co 9b 2.88 .
9 Zr 3a 28 Co 3a 2.70 .
9 Zr 3a 29 Co 3a 2.88 .
9 Zr 3a 30 Co 3a 2.83 .
9 Zr 3a 31 Co 3a 4.47 .
9 Zr 3a 32 Co 3a 2.70 .
9 Zr 3a 33 Co 3a 2.88 .
9 Zr 3a 34 Si 3a 7.76 .
9 Zr 3a 35 Si 3a 8.30 .
9 Zr 3a 36 Si 3a 2.85 .
10 Co 9b 11 Co 9b 4.76 .
10 Co 9b 12 Co 9b 2.42 .
10 Co 9b 13 Co 9b 4.10 .
10 Co 9b 14 Co 9b 2.36 .
10 Co 9b 15 Co 9b 6.28 .
10 Co 9b 16 Co 9b 2.42 .
10 Co 9b 17 Co 9b 4.10 .
10 Co 9b 18 Co 9b 8.26 .
10 Co 9b 19 Co 9b 11.61 .
10 Co 9b 20 Co 9b 7.89 .
10 Co 9b 21 Co 9b 11.86 .
10 Co 9b 22 Co 9b 9.76 .
10 Co 9b 23 Co 9b 9.84 .
10 Co 9b 24 Co 9b 7.89 .
10 Co 9b 25 Co 9b 11.86 .
10 Co 9b 26 Co 9b 8.26 .
10 Co 9b 27 Co 9b 4.82 .
10 Co 9b 28 Co 3a 7.89 .
10 Co 9b 29 Co 3a 4.16 .
10 Co 9b 30 Co 3a 6.35 .
10 Co 9b 31 Co 3a 2.42 .
10 Co 9b 32 Co 3a 7.89 .
10 Co 9b 33 Co 3a 4.16 .
10 Co 9b 34 Si 3a 3.01 .
10 Co 9b 35 Si 3a 9.64 .
10 Co 9b 36 Si 3a 6.15 .
11 Co 9b 12 Co 9b 4.10 .
11 Co 9b 13 Co 9b 2.43 .
11 Co 9b 14 Co 9b 2.40 .
11 Co 9b 15 Co 9b 2.40 .
11 Co 9b 16 Co 9b 4.10 .
11 Co 9b 17 Co 9b 2.43 .
11 Co 9b 18 Co 9b 4.82 .
11 Co 9b 19 Co 9b 8.26 .
11 Co 9b 20 Co 9b 4.16 .
11 Co 9b 21 Co 9b 7.89 .
11 Co 9b 22 Co 9b 6.30 .
11 Co 9b 23 Co 9b 9.81 .
11 Co 9b 24 Co 9b 4.16 .
11 Co 9b 25 Co 9b 7.89 .
11 Co 9b 26 Co 9b 11.61 .
11 Co 9b 27 Co 9b 8.26 .
11 Co 9b 28 Co 3a 11.86 .
11 Co 9b 29 Co 3a 7.89 .
11 Co 9b 30 Co 3a 9.82 .
11 Co 9b 31 Co 3a 6.31 .
11 Co 9b 32 Co 3a 11.86 .
11 Co 9b 33 Co 3a 7.89 .
11 Co 9b 34 Si 3a 2.50 .
11 Co 9b 35 Si 3a 5.86 .
11 Co 9b 36 Si 3a 10.13 .
12 Co 9b 13 Co 9b 4.76 .
12 Co 9b 14 Co 9b 2.36 .
12 Co 9b 15 Co 9b 6.28 .
12 Co 9b 16 Co 9b 2.42 .
12 Co 9b 17 Co 9b 4.10 .
12 Co 9b 18 Co 9b 7.89 .
12 Co 9b 19 Co 9b 11.86 .
12 Co 9b 20 Co 9b 8.26 .
12 Co 9b 21 Co 9b 11.61 .
12 Co 9b 22 Co 9b 9.76 .
12 Co 9b 23 Co 9b 9.84 .
12 Co 9b 24 Co 9b 7.89 .
12 Co 9b 25 Co 9b 11.86 .
12 Co 9b 26 Co 9b 7.89 .
12 Co 9b 27 Co 9b 4.16 .
12 Co 9b 28 Co 3a 8.26 .
12 Co 9b 29 Co 3a 4.82 .
12 Co 9b 30 Co 3a 6.35 .
12 Co 9b 31 Co 3a 2.42 .
12 Co 9b 32 Co 3a 7.89 .
12 Co 9b 33 Co 3a 4.16 .
12 Co 9b 34 Si 3a 3.01 .
12 Co 9b 35 Si 3a 9.64 .
12 Co 9b 36 Si 3a 6.15 .
13 Co 9b 14 Co 9b 2.40 .
13 Co 9b 15 Co 9b 2.40 .
13 Co 9b 16 Co 9b 4.10 .
13 Co 9b 17 Co 9b 2.43 .
13 Co 9b 18 Co 9b 4.16 .
13 Co 9b 19 Co 9b 7.89 .
13 Co 9b 20 Co 9b 4.82 .
13 Co 9b 21 Co 9b 8.26 .
13 Co 9b 22 Co 9b 6.30 .
13 Co 9b 23 Co 9b 9.81 .
13 Co 9b 24 Co 9b 4.16 .
13 Co 9b 25 Co 9b 7.89 .
13 Co 9b 26 Co 9b 11.86 .
13 Co 9b 27 Co 9b 7.89 .
13 Co 9b 28 Co 3a 11.61 .
13 Co 9b 29 Co 3a 8.26 .
13 Co 9b 30 Co 3a 9.82 .
13 Co 9b 31 Co 3a 6.31 .
13 Co 9b 32 Co 3a 11.86 .
13 Co 9b 33 Co 3a 7.89 .
13 Co 9b 34 Si 3a 2.50 .
13 Co 9b 35 Si 3a 5.86 .
13 Co 9b 36 Si 3a 10.13 .
14 Co 9b 15 Co 9b 4.80 .
14 Co 9b 16 Co 9b 2.36 .
14 Co 9b 17 Co 9b 2.40 .
14 Co 9b 18 Co 9b 6.35 .
14 Co 9b 19 Co 9b 9.82 .
14 Co 9b 20 Co 9b 6.35 .
14 Co 9b 21 Co 9b 9.82 .
14 Co 9b 22 Co 9b 8.26 .
14 Co 9b 23 Co 9b 11.64 .
14 Co 9b 24 Co 9b 6.35 .
14 Co 9b 25 Co 9b 9.82 .
14 Co 9b 26 Co 9b 9.76 .
14 Co 9b 27 Co 9b 6.30 .
14 Co 9b 28 Co 3a 9.76 .
14 Co 9b 29 Co 3a 6.30 .
14 Co 9b 30 Co 3a 8.26 .
14 Co 9b 31 Co 3a 4.78 .
14 Co 9b 32 Co 3a 9.76 .
14 Co 9b 33 Co 3a 6.30 .
14 Co 9b 34 Si 3a 2.81 .
14 Co 9b 35 Si 3a 7.65 .
14 Co 9b 36 Si 3a 8.37 .
15 Co 9b 16 Co 9b 6.28 .
15 Co 9b 17 Co 9b 2.40 .
15 Co 9b 18 Co 9b 2.42 .
15 Co 9b 19 Co 9b 6.31 .
15 Co 9b 20 Co 9b 2.42 .
15 Co 9b 21 Co 9b 6.31 .
15 Co 9b 22 Co 9b 4.78 .
15 Co 9b 23 Co 9b 8.26 .
15 Co 9b 24 Co 9b 2.42 .
15 Co 9b 25 Co 9b 6.31 .
15 Co 9b 26 Co 9b 9.84 .
15 Co 9b 27 Co 9b 9.81 .
15 Co 9b 28 Co 3a 9.84 .
15 Co 9b 29 Co 3a 9.81 .
15 Co 9b 30 Co 3a 11.64 .
15 Co 9b 31 Co 3a 8.26 .
15 Co 9b 32 Co 3a 9.84 .
15 Co 9b 33 Co 3a 9.81 .
15 Co 9b 34 Si 3a 4.01 .
15 Co 9b 35 Si 3a 4.68 .
15 Co 9b 36 Si 3a 11.85 .
16 Co 9b 17 Co 9b 4.76 .
16 Co 9b 18 Co 9b 7.89 .
16 Co 9b 19 Co 9b 11.86 .
16 Co 9b 20 Co 9b 7.89 .
16 Co 9b 21 Co 9b 11.86 .
16 Co 9b 22 Co 9b 9.76 .
16 Co 9b 23 Co 9b 9.84 .
16 Co 9b 24 Co 9b 8.26 .
16 Co 9b 25 Co 9b 11.61 .
16 Co 9b 26 Co 9b 7.89 .
16 Co 9b 27 Co 9b 4.16 .
16 Co 9b 28 Co 3a 7.89 .
16 Co 9b 29 Co 3a 4.16 .
16 Co 9b 30 Co 3a 6.35 .
16 Co 9b 31 Co 3a 2.42 .
16 Co 9b 32 Co 3a 8.26 .
16 Co 9b 33 Co 3a 4.82 .
16 Co 9b 34 Si 3a 3.01 .
16 Co 9b 35 Si 3a 9.64 .
16 Co 9b 36 Si 3a 6.15 .
17 Co 9b 18 Co 9b 4.16 .
17 Co 9b 19 Co 9b 7.89 .
17 Co 9b 20 Co 9b 4.16 .
17 Co 9b 21 Co 9b 7.89 .
17 Co 9b 22 Co 9b 6.30 .
17 Co 9b 23 Co 9b 9.81 .
17 Co 9b 24 Co 9b 4.82 .
17 Co 9b 25 Co 9b 8.26 .
17 Co 9b 26 Co 9b 11.86 .
17 Co 9b 27 Co 9b 7.89 .
17 Co 9b 28 Co 3a 11.86 .
17 Co 9b 29 Co 3a 7.89 .
17 Co 9b 30 Co 3a 9.82 .
17 Co 9b 31 Co 3a 6.31 .
17 Co 9b 32 Co 3a 11.61 .
17 Co 9b 33 Co 3a 8.26 .
17 Co 9b 34 Si 3a 2.50 .
17 Co 9b 35 Si 3a 5.86 .
17 Co 9b 36 Si 3a 10.13 .
18 Co 9b 19 Co 9b 4.76 .
18 Co 9b 20 Co 9b 2.42 .
18 Co 9b 21 Co 9b 4.09 .
18 Co 9b 22 Co 9b 2.36 .
18 Co 9b 23 Co 9b 6.28 .
18 Co 9b 24 Co 9b 2.42 .
18 Co 9b 25 Co 9b 4.09 .
18 Co 9b 26 Co 9b 8.26 .
18 Co 9b 27 Co 9b 11.61 .
18 Co 9b 28 Co 3a 7.89 .
18 Co 9b 29 Co 3a 11.86 .
18 Co 9b 30 Co 3a 9.76 .
18 Co 9b 31 Co 3a 9.84 .
18 Co 9b 32 Co 3a 7.89 .
18 Co 9b 33 Co 3a 11.86 .
18 Co 9b 34 Si 3a 6.15 .
18 Co 9b 35 Si 3a 3.01 .
18 Co 9b 36 Si 3a 9.64 .
19 Co 9b 20 Co 9b 4.09 .
19 Co 9b 21 Co 9b 2.43 .
19 Co 9b 22 Co 9b 2.40 .
19 Co 9b 23 Co 9b 2.40 .
19 Co 9b 24 Co 9b 4.09 .
19 Co 9b 25 Co 9b 2.43 .
19 Co 9b 26 Co 9b 4.82 .
19 Co 9b 27 Co 9b 8.26 .
19 Co 9b 28 Co 3a 4.16 .
19 Co 9b 29 Co 3a 7.89 .
19 Co 9b 30 Co 3a 6.30 .
19 Co 9b 31 Co 3a 9.81 .
19 Co 9b 32 Co 3a 4.16 .
19 Co 9b 33 Co 3a 7.89 .
19 Co 9b 34 Si 3a 10.13 .
19 Co 9b 35 Si 3a 2.50 .
19 Co 9b 36 Si 3a 5.86 .
20 Co 9b 21 Co 9b 4.76 .
20 Co 9b 22 Co 9b 2.36 .
20 Co 9b 23 Co 9b 6.28 .
20 Co 9b 24 Co 9b 2.42 .
20 Co 9b 25 Co 9b 4.09 .
20 Co 9b 26 Co 9b 7.89 .
20 Co 9b 27 Co 9b 11.86 .
20 Co 9b 28 Co 3a 8.26 .
20 Co 9b 29 Co 3a 11.61 .
20 Co 9b 30 Co 3a 9.76 .
20 Co 9b 31 Co 3a 9.84 .
20 Co 9b 32 Co 3a 7.89 .
20 Co 9b 33 Co 3a 11.86 .
20 Co 9b 34 Si 3a 6.15 .
20 Co 9b 35 Si 3a 3.01 .
20 Co 9b 36 Si 3a 9.64 .
21 Co 9b 22 Co 9b 2.40 .
21 Co 9b 23 Co 9b 2.40 .
21 Co 9b 24 Co 9b 4.09 .
21 Co 9b 25 Co 9b 2.43 .
21 Co 9b 26 Co 9b 4.16 .
21 Co 9b 27 Co 9b 7.89 .
21 Co 9b 28 Co 3a 4.82 .
21 Co 9b 29 Co 3a 8.26 .
21 Co 9b 30 Co 3a 6.30 .
21 Co 9b 31 Co 3a 9.81 .
21 Co 9b 32 Co 3a 4.16 .
21 Co 9b 33 Co 3a 7.89 .
21 Co 9b 34 Si 3a 10.13 .
21 Co 9b 35 Si 3a 2.50 .
21 Co 9b 36 Si 3a 5.86 .
22 Co 9b 23 Co 9b 4.80 .
22 Co 9b 24 Co 9b 2.36 .
22 Co 9b 25 Co 9b 2.40 .
22 Co 9b 26 Co 9b 6.35 .
22 Co 9b 27 Co 9b 9.82 .
22 Co 9b 28 Co 3a 6.35 .
22 Co 9b 29 Co 3a 9.82 .
22 Co 9b 30 Co 3a 8.26 .
22 Co 9b 31 Co 3a 11.64 .
22 Co 9b 32 Co 3a 6.35 .
22 Co 9b 33 Co 3a 9.82 .
22 Co 9b 34 Si 3a 8.37 .
22 Co 9b 35 Si 3a 2.81 .
22 Co 9b 36 Si 3a 7.65 .
23 Co 9b 24 Co 9b 6.28 .
23 Co 9b 25 Co 9b 2.40 .
23 Co 9b 26 Co 9b 2.42 .
23 Co 9b 27 Co 9b 6.31 .
23 Co 9b 28 Co 3a 2.42 .
23 Co 9b 29 Co 3a 6.31 .
23 Co 9b 30 Co 3a 4.78 .
23 Co 9b 31 Co 3a 8.26 .
23 Co 9b 32 Co 3a 2.42 .
23 Co 9b 33 Co 3a 6.31 .
23 Co 9b 34 Si 3a 11.85 .
23 Co 9b 35 Si 3a 4.01 .
23 Co 9b 36 Si 3a 4.68 .
24 Co 9b 25 Co 9b 4.76 .
24 Co 9b 26 Co 9b 7.89 .
24 Co 9b 27 Co 9b 11.86 .
24 Co 9b 28 Co 3a 7.89 .
24 Co 9b 29 Co 3a 11.86 .
24 Co 9b 30 Co 3a 9.76 .
24 Co 9b 31 Co 3a 9.84 .
24 Co 9b 32 Co 3a 8.26 .
24 Co 9b 33 Co 3a 11.61 .
24 Co 9b 34 Si 3a 6.15 .
24 Co 9b 35 Si 3a 3.01 .
24 Co 9b 36 Si 3a 9.64 .
25 Co 9b 26 Co 9b 4.16 .
25 Co 9b 27 Co 9b 7.89 .
25 Co 9b 28 Co 3a 4.16 .
25 Co 9b 29 Co 3a 7.89 .
25 Co 9b 30 Co 3a 6.30 .
25 Co 9b 31 Co 3a 9.81 .
25 Co 9b 32 Co 3a 4.82 .
25 Co 9b 33 Co 3a 8.26 .
25 Co 9b 34 Si 3a 10.13 .
25 Co 9b 35 Si 3a 2.50 .
25 Co 9b 36 Si 3a 5.86 .
26 Co 9b 27 Co 9b 4.76 .
26 Co 9b 28 Co 3a 2.42 .
26 Co 9b 29 Co 3a 4.10 .
26 Co 9b 30 Co 3a 2.36 .
26 Co 9b 31 Co 3a 6.28 .
26 Co 9b 32 Co 3a 2.42 .
26 Co 9b 33 Co 3a 4.10 .
26 Co 9b 34 Si 3a 9.64 .
26 Co 9b 35 Si 3a 6.15 .
26 Co 9b 36 Si 3a 3.01 .
27 Co 9b 28 Co 3a 4.10 .
27 Co 9b 29 Co 3a 2.43 .
27 Co 9b 30 Co 3a 2.40 .
27 Co 9b 31 Co 3a 2.40 .
27 Co 9b 32 Co 3a 4.10 .
27 Co 9b 33 Co 3a 2.43 .
27 Co 9b 34 Si 3a 5.86 .
27 Co 9b 35 Si 3a 10.13 .
27 Co 9b 36 Si 3a 2.50 .
28 Co 3a 29 Co 3a 4.76 .
28 Co 3a 30 Co 3a 2.36 .
28 Co 3a 31 Co 3a 6.28 .
28 Co 3a 32 Co 3a 2.42 .
28 Co 3a 33 Co 3a 4.10 .
28 Co 3a 34 Si 3a 9.64 .
28 Co 3a 35 Si 3a 6.15 .
28 Co 3a 36 Si 3a 3.01 .
29 Co 3a 30 Co 3a 2.40 .
29 Co 3a 31 Co 3a 2.40 .
29 Co 3a 32 Co 3a 4.10 .
29 Co 3a 33 Co 3a 2.43 .
29 Co 3a 34 Si 3a 5.86 .
29 Co 3a 35 Si 3a 10.13 .
29 Co 3a 36 Si 3a 2.50 .
30 Co 3a 31 Co 3a 4.80 .
30 Co 3a 32 Co 3a 2.36 .
30 Co 3a 33 Co 3a 2.40 .
30 Co 3a 34 Si 3a 7.65 .
30 Co 3a 35 Si 3a 8.37 .
30 Co 3a 36 Si 3a 2.81 .
31 Co 3a 32 Co 3a 6.28 .
31 Co 3a 33 Co 3a 2.40 .
31 Co 3a 34 Si 3a 4.68 .
31 Co 3a 35 Si 3a 11.85 .
31 Co 3a 36 Si 3a 4.01 .
32 Co 3a 33 Co 3a 4.76 .
32 Co 3a 34 Si 3a 9.64 .
32 Co 3a 35 Si 3a 6.15 .
32 Co 3a 36 Si 3a 3.01 .
33 Co 3a 34 Si 3a 5.86 .
33 Co 3a 35 Si 3a 10.13 .
33 Co 3a 36 Si 3a 2.50 .
34 Si 3a 35 Si 3a 8.26 .
34 Si 3a 36 Si 3a 8.26 .
35 Si 3a 36 Si 3a 8.26 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1216086
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: