Material:

Sc3Co

ID:

MMD-1407

Explore database:

Compounds with the same formula: Sc3Co (1 entry found)
Compounds with the same elements: Sc-Co (4 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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Sc3Co

The number of formula units per unit cell

8

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

13.0168

b (Å)

8.5906

c (Å)

5.8142

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

650.163

Density (g/cm3)

3.960

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-213.2 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Sc3Co

1 entry found

Compounds with the same elements: Sc-Co

4 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.04 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 Sc 4c 0.547626 0.750000 0.353991 0.00 . .
2 Sc 4c 0.047626 0.250000 0.146009 0.00 . .
3 Sc 4c 0.452374 0.250000 0.646009 0.00 . .
4 Sc 4c 0.952374 0.750000 0.853991 0.00 . .
5 Sc 4c 0.786469 0.750000 0.109056 0.00 . .
6 Sc 4c 0.286469 0.250000 0.390944 0.00 . .
7 Sc 4c 0.213531 0.250000 0.890944 0.00 . .
8 Sc 4c 0.713531 0.750000 0.609056 0.00 . .
9 Sc 8d 0.407524 0.932688 0.787381 0.00 . .
10 Sc 8d 0.907524 0.067312 0.712619 0.00 . .
11 Sc 8d 0.592476 0.432688 0.212619 0.00 . .
12 Sc 8d 0.092476 0.567312 0.287381 0.00 . .
13 Sc 8d 0.592476 0.067312 0.212619 0.00 . .
14 Sc 8d 0.092476 0.932688 0.287381 0.00 . .
15 Sc 8d 0.407524 0.567312 0.787381 0.00 . .
16 Sc 8d 0.907524 0.432688 0.712619 0.00 . .
17 Sc 8d 0.244902 0.935693 0.535427 0.00 . .
18 Sc 8d 0.744902 0.064307 0.964573 0.00 . .
19 Sc 8d 0.755098 0.435693 0.464573 0.00 . .
20 Sc 8d 0.255098 0.564307 0.035427 0.00 . .
21 Sc 8d 0.755098 0.064307 0.464573 0.00 . .
22 Sc 8d 0.255098 0.935693 0.035427 0.00 . .
23 Sc 8d 0.244902 0.564307 0.535427 0.00 . .
24 Sc 8d 0.744902 0.435693 0.964573 0.00 . .
25 Co 4c 0.946136 0.750000 0.440486 0.00 . .
26 Co 4c 0.446136 0.250000 0.059514 0.00 . .
27 Co 4c 0.053864 0.250000 0.559514 0.00 . .
28 Co 4c 0.553864 0.750000 0.940486 0.00 . .
29 Co 4c 0.372602 0.750000 0.179835 -0.00 . .
30 Co 4c 0.872602 0.250000 0.320165 -0.00 . .
31 Co 4c 0.627398 0.250000 0.820165 -0.00 . .
32 Co 4c 0.127398 0.750000 0.679835 -0.00 . .
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 Sc 4c 2 Sc 4c 7.89 .
1 Sc 4c 3 Sc 4c 4.78 .
1 Sc 4c 4 Sc 4c 6.02 .
1 Sc 4c 5 Sc 4c 3.42 .
1 Sc 4c 6 Sc 4c 5.48 .
1 Sc 4c 7 Sc 4c 6.68 .
1 Sc 4c 8 Sc 4c 2.62 .
1 Sc 4c 9 Sc 8d 3.48 .
1 Sc 4c 10 Sc 8d 5.81 .
1 Sc 4c 11 Sc 8d 2.91 .
1 Sc 4c 12 Sc 8d 6.14 .
1 Sc 4c 13 Sc 8d 2.91 .
1 Sc 4c 14 Sc 8d 6.14 .
1 Sc 4c 15 Sc 8d 3.48 .
1 Sc 4c 16 Sc 8d 5.81 .
1 Sc 4c 17 Sc 8d 4.38 .
1 Sc 4c 18 Sc 8d 4.36 .
1 Sc 4c 19 Sc 8d 3.87 .
1 Sc 4c 20 Sc 8d 4.52 .
1 Sc 4c 21 Sc 8d 3.87 .
1 Sc 4c 22 Sc 8d 4.52 .
1 Sc 4c 23 Sc 8d 4.38 .
1 Sc 4c 24 Sc 8d 4.36 .
1 Sc 4c 25 Co 4c 5.21 .
1 Sc 4c 26 Co 4c 4.81 .
1 Sc 4c 27 Co 4c 7.82 .
1 Sc 4c 28 Co 4c 2.41 .
1 Sc 4c 29 Co 4c 2.49 .
1 Sc 4c 30 Co 4c 6.03 .
1 Sc 4c 31 Co 4c 5.18 .
1 Sc 4c 32 Co 4c 5.79 .
2 Sc 4c 3 Sc 4c 6.02 .
2 Sc 4c 4 Sc 4c 4.78 .
2 Sc 4c 5 Sc 4c 5.48 .
2 Sc 4c 6 Sc 4c 3.42 .
2 Sc 4c 7 Sc 4c 2.62 .
2 Sc 4c 8 Sc 4c 6.68 .
2 Sc 4c 9 Sc 8d 5.81 .
2 Sc 4c 10 Sc 8d 3.48 .
2 Sc 4c 11 Sc 8d 6.14 .
2 Sc 4c 12 Sc 8d 2.91 .
2 Sc 4c 13 Sc 8d 6.14 .
2 Sc 4c 14 Sc 8d 2.91 .
2 Sc 4c 15 Sc 8d 5.81 .
2 Sc 4c 16 Sc 8d 3.48 .
2 Sc 4c 17 Sc 8d 4.36 .
2 Sc 4c 18 Sc 8d 4.38 .
2 Sc 4c 19 Sc 8d 4.52 .
2 Sc 4c 20 Sc 8d 3.87 .
2 Sc 4c 21 Sc 8d 4.52 .
2 Sc 4c 22 Sc 8d 3.87 .
2 Sc 4c 23 Sc 8d 4.36 .
2 Sc 4c 24 Sc 8d 4.38 .
2 Sc 4c 25 Co 4c 4.81 .
2 Sc 4c 26 Co 4c 5.21 .
2 Sc 4c 27 Co 4c 2.41 .
2 Sc 4c 28 Co 4c 7.82 .
2 Sc 4c 29 Co 4c 6.03 .
2 Sc 4c 30 Co 4c 2.49 .
2 Sc 4c 31 Co 4c 5.79 .
2 Sc 4c 32 Co 4c 5.18 .
3 Sc 4c 4 Sc 4c 7.89 .
3 Sc 4c 5 Sc 4c 6.68 .
3 Sc 4c 6 Sc 4c 2.62 .
3 Sc 4c 7 Sc 4c 3.42 .
3 Sc 4c 8 Sc 4c 5.48 .
3 Sc 4c 9 Sc 8d 2.91 .
3 Sc 4c 10 Sc 8d 6.14 .
3 Sc 4c 11 Sc 8d 3.48 .
3 Sc 4c 12 Sc 8d 5.81 .
3 Sc 4c 13 Sc 8d 3.48 .
3 Sc 4c 14 Sc 8d 5.81 .
3 Sc 4c 15 Sc 8d 2.91 .
3 Sc 4c 16 Sc 8d 6.14 .
3 Sc 4c 17 Sc 8d 3.87 .
3 Sc 4c 18 Sc 8d 4.52 .
3 Sc 4c 19 Sc 8d 4.38 .
3 Sc 4c 20 Sc 8d 4.36 .
3 Sc 4c 21 Sc 8d 4.38 .
3 Sc 4c 22 Sc 8d 4.36 .
3 Sc 4c 23 Sc 8d 3.87 .
3 Sc 4c 24 Sc 8d 4.52 .
3 Sc 4c 25 Co 4c 7.82 .
3 Sc 4c 26 Co 4c 2.41 .
3 Sc 4c 27 Co 4c 5.21 .
3 Sc 4c 28 Co 4c 4.81 .
3 Sc 4c 29 Co 4c 5.18 .
3 Sc 4c 30 Co 4c 5.79 .
3 Sc 4c 31 Co 4c 2.49 .
3 Sc 4c 32 Co 4c 6.03 .
4 Sc 4c 5 Sc 4c 2.62 .
4 Sc 4c 6 Sc 4c 6.68 .
4 Sc 4c 7 Sc 4c 5.48 .
4 Sc 4c 8 Sc 4c 3.42 .
4 Sc 4c 9 Sc 8d 6.14 .
4 Sc 4c 10 Sc 8d 2.91 .
4 Sc 4c 11 Sc 8d 5.81 .
4 Sc 4c 12 Sc 8d 3.48 .
4 Sc 4c 13 Sc 8d 5.81 .
4 Sc 4c 14 Sc 8d 3.48 .
4 Sc 4c 15 Sc 8d 6.14 .
4 Sc 4c 16 Sc 8d 2.91 .
4 Sc 4c 17 Sc 8d 4.52 .
4 Sc 4c 18 Sc 8d 3.87 .
4 Sc 4c 19 Sc 8d 4.36 .
4 Sc 4c 20 Sc 8d 4.38 .
4 Sc 4c 21 Sc 8d 4.36 .
4 Sc 4c 22 Sc 8d 4.38 .
4 Sc 4c 23 Sc 8d 4.52 .
4 Sc 4c 24 Sc 8d 3.87 .
4 Sc 4c 25 Co 4c 2.41 .
4 Sc 4c 26 Co 4c 7.82 .
4 Sc 4c 27 Co 4c 4.81 .
4 Sc 4c 28 Co 4c 5.21 .
4 Sc 4c 29 Co 4c 5.79 .
4 Sc 4c 30 Co 4c 5.18 .
4 Sc 4c 31 Co 4c 6.03 .
4 Sc 4c 32 Co 4c 2.49 .
5 Sc 4c 6 Sc 4c 7.97 .
5 Sc 4c 7 Sc 4c 7.14 .
5 Sc 4c 8 Sc 4c 3.06 .
5 Sc 4c 9 Sc 8d 5.50 .
5 Sc 4c 10 Sc 8d 3.90 .
5 Sc 4c 11 Sc 8d 3.76 .
5 Sc 4c 12 Sc 8d 4.41 .
5 Sc 4c 13 Sc 8d 3.76 .
5 Sc 4c 14 Sc 8d 4.41 .
5 Sc 4c 15 Sc 8d 5.50 .
5 Sc 4c 16 Sc 8d 3.90 .
5 Sc 4c 17 Sc 8d 6.66 .
5 Sc 4c 18 Sc 8d 2.88 .
5 Sc 4c 19 Sc 8d 3.42 .
5 Sc 4c 20 Sc 8d 6.32 .
5 Sc 4c 21 Sc 8d 3.42 .
5 Sc 4c 22 Sc 8d 6.32 .
5 Sc 4c 23 Sc 8d 6.66 .
5 Sc 4c 24 Sc 8d 2.88 .
5 Sc 4c 25 Co 4c 2.83 .
5 Sc 4c 26 Co 4c 6.18 .
5 Sc 4c 27 Co 4c 6.12 .
5 Sc 4c 28 Co 4c 3.18 .
5 Sc 4c 29 Co 4c 5.40 .
5 Sc 4c 30 Co 4c 4.61 .
5 Sc 4c 31 Co 4c 5.06 .
5 Sc 4c 32 Co 4c 5.09 .
6 Sc 4c 7 Sc 4c 3.06 .
6 Sc 4c 8 Sc 4c 7.14 .
6 Sc 4c 9 Sc 8d 3.90 .
6 Sc 4c 10 Sc 8d 5.50 .
6 Sc 4c 11 Sc 8d 4.41 .
6 Sc 4c 12 Sc 8d 3.76 .
6 Sc 4c 13 Sc 8d 4.41 .
6 Sc 4c 14 Sc 8d 3.76 .
6 Sc 4c 15 Sc 8d 3.90 .
6 Sc 4c 16 Sc 8d 5.50 .
6 Sc 4c 17 Sc 8d 2.88 .
6 Sc 4c 18 Sc 8d 6.66 .
6 Sc 4c 19 Sc 8d 6.32 .
6 Sc 4c 20 Sc 8d 3.42 .
6 Sc 4c 21 Sc 8d 6.32 .
6 Sc 4c 22 Sc 8d 3.42 .
6 Sc 4c 23 Sc 8d 2.88 .
6 Sc 4c 24 Sc 8d 6.66 .
6 Sc 4c 25 Co 4c 6.18 .
6 Sc 4c 26 Co 4c 2.83 .
6 Sc 4c 27 Co 4c 3.18 .
6 Sc 4c 28 Co 4c 6.12 .
6 Sc 4c 29 Co 4c 4.61 .
6 Sc 4c 30 Co 4c 5.40 .
6 Sc 4c 31 Co 4c 5.09 .
6 Sc 4c 32 Co 4c 5.06 .
7 Sc 4c 8 Sc 4c 7.97 .
7 Sc 4c 9 Sc 8d 3.76 .
7 Sc 4c 10 Sc 8d 4.41 .
7 Sc 4c 11 Sc 8d 5.50 .
7 Sc 4c 12 Sc 8d 3.90 .
7 Sc 4c 13 Sc 8d 5.50 .
7 Sc 4c 14 Sc 8d 3.90 .
7 Sc 4c 15 Sc 8d 3.76 .
7 Sc 4c 16 Sc 8d 4.41 .
7 Sc 4c 17 Sc 8d 3.42 .
7 Sc 4c 18 Sc 8d 6.32 .
7 Sc 4c 19 Sc 8d 6.66 .
7 Sc 4c 20 Sc 8d 2.88 .
7 Sc 4c 21 Sc 8d 6.66 .
7 Sc 4c 22 Sc 8d 2.88 .
7 Sc 4c 23 Sc 8d 3.42 .
7 Sc 4c 24 Sc 8d 6.32 .
7 Sc 4c 25 Co 4c 6.12 .
7 Sc 4c 26 Co 4c 3.18 .
7 Sc 4c 27 Co 4c 2.83 .
7 Sc 4c 28 Co 4c 6.18 .
7 Sc 4c 29 Co 4c 5.06 .
7 Sc 4c 30 Co 4c 5.09 .
7 Sc 4c 31 Co 4c 5.40 .
7 Sc 4c 32 Co 4c 4.61 .
8 Sc 4c 9 Sc 8d 4.41 .
8 Sc 4c 10 Sc 8d 3.76 .
8 Sc 4c 11 Sc 8d 3.90 .
8 Sc 4c 12 Sc 8d 5.50 .
8 Sc 4c 13 Sc 8d 3.90 .
8 Sc 4c 14 Sc 8d 5.50 .
8 Sc 4c 15 Sc 8d 4.41 .
8 Sc 4c 16 Sc 8d 3.76 .
8 Sc 4c 17 Sc 8d 6.32 .
8 Sc 4c 18 Sc 8d 3.42 .
8 Sc 4c 19 Sc 8d 2.88 .
8 Sc 4c 20 Sc 8d 6.66 .
8 Sc 4c 21 Sc 8d 2.88 .
8 Sc 4c 22 Sc 8d 6.66 .
8 Sc 4c 23 Sc 8d 6.32 .
8 Sc 4c 24 Sc 8d 3.42 .
8 Sc 4c 25 Co 4c 3.18 .
8 Sc 4c 26 Co 4c 6.12 .
8 Sc 4c 27 Co 4c 6.18 .
8 Sc 4c 28 Co 4c 2.83 .
8 Sc 4c 29 Co 4c 5.09 .
8 Sc 4c 30 Co 4c 5.06 .
8 Sc 4c 31 Co 4c 4.61 .
8 Sc 4c 32 Co 4c 5.40 .
9 Sc 8d 10 Sc 8d 6.62 .
9 Sc 8d 11 Sc 8d 5.51 .
9 Sc 8d 12 Sc 8d 5.93 .
9 Sc 8d 13 Sc 8d 3.64 .
9 Sc 8d 14 Sc 8d 5.03 .
9 Sc 8d 15 Sc 8d 3.14 .
9 Sc 8d 16 Sc 8d 7.81 .
9 Sc 8d 17 Sc 8d 2.57 .
9 Sc 8d 18 Sc 8d 4.65 .
9 Sc 8d 19 Sc 8d 6.50 .
9 Sc 8d 20 Sc 8d 4.00 .
9 Sc 8d 21 Sc 8d 5.03 .
9 Sc 8d 22 Sc 8d 2.45 .
9 Sc 8d 23 Sc 8d 4.08 .
9 Sc 8d 24 Sc 8d 6.21 .
9 Sc 8d 25 Co 4c 6.53 .
9 Sc 8d 26 Co 4c 3.19 .
9 Sc 8d 27 Co 4c 5.51 .
9 Sc 8d 28 Co 4c 2.62 .
9 Sc 8d 29 Co 4c 2.81 .
9 Sc 8d 30 Co 4c 7.17 .
9 Sc 8d 31 Co 4c 3.96 .
9 Sc 8d 32 Co 4c 4.02 .
10 Sc 8d 11 Sc 8d 5.93 .
10 Sc 8d 12 Sc 8d 5.51 .
10 Sc 8d 13 Sc 8d 5.03 .
10 Sc 8d 14 Sc 8d 3.64 .
10 Sc 8d 15 Sc 8d 7.81 .
10 Sc 8d 16 Sc 8d 3.14 .
10 Sc 8d 17 Sc 8d 4.65 .
10 Sc 8d 18 Sc 8d 2.57 .
10 Sc 8d 19 Sc 8d 4.00 .
10 Sc 8d 20 Sc 8d 6.50 .
10 Sc 8d 21 Sc 8d 2.45 .
10 Sc 8d 22 Sc 8d 5.03 .
10 Sc 8d 23 Sc 8d 6.21 .
10 Sc 8d 24 Sc 8d 4.08 .
10 Sc 8d 25 Co 4c 3.19 .
10 Sc 8d 26 Co 4c 6.53 .
10 Sc 8d 27 Co 4c 2.62 .
10 Sc 8d 28 Co 4c 5.51 .
10 Sc 8d 29 Co 4c 7.17 .
10 Sc 8d 30 Co 4c 2.81 .
10 Sc 8d 31 Co 4c 4.02 .
10 Sc 8d 32 Co 4c 3.96 .
11 Sc 8d 12 Sc 8d 6.62 .
11 Sc 8d 13 Sc 8d 3.14 .
11 Sc 8d 14 Sc 8d 7.81 .
11 Sc 8d 15 Sc 8d 3.64 .
11 Sc 8d 16 Sc 8d 5.03 .
11 Sc 8d 17 Sc 8d 6.50 .
11 Sc 8d 18 Sc 8d 4.00 .
11 Sc 8d 19 Sc 8d 2.57 .
11 Sc 8d 20 Sc 8d 4.65 .
11 Sc 8d 21 Sc 8d 4.08 .
11 Sc 8d 22 Sc 8d 6.21 .
11 Sc 8d 23 Sc 8d 5.03 .
11 Sc 8d 24 Sc 8d 2.45 .
11 Sc 8d 25 Co 4c 5.51 .
11 Sc 8d 26 Co 4c 2.62 .
11 Sc 8d 27 Co 4c 6.53 .
11 Sc 8d 28 Co 4c 3.19 .
11 Sc 8d 29 Co 4c 3.96 .
11 Sc 8d 30 Co 4c 4.02 .
11 Sc 8d 31 Co 4c 2.81 .
11 Sc 8d 32 Co 4c 7.17 .
12 Sc 8d 13 Sc 8d 7.81 .
12 Sc 8d 14 Sc 8d 3.14 .
12 Sc 8d 15 Sc 8d 5.03 .
12 Sc 8d 16 Sc 8d 3.64 .
12 Sc 8d 17 Sc 8d 4.00 .
12 Sc 8d 18 Sc 8d 6.50 .
12 Sc 8d 19 Sc 8d 4.65 .
12 Sc 8d 20 Sc 8d 2.57 .
12 Sc 8d 21 Sc 8d 6.21 .
12 Sc 8d 22 Sc 8d 4.08 .
12 Sc 8d 23 Sc 8d 2.45 .
12 Sc 8d 24 Sc 8d 5.03 .
12 Sc 8d 25 Co 4c 2.62 .
12 Sc 8d 26 Co 4c 5.51 .
12 Sc 8d 27 Co 4c 3.19 .
12 Sc 8d 28 Co 4c 6.53 .
12 Sc 8d 29 Co 4c 4.02 .
12 Sc 8d 30 Co 4c 3.96 .
12 Sc 8d 31 Co 4c 7.17 .
12 Sc 8d 32 Co 4c 2.81 .
13 Sc 8d 14 Sc 8d 6.62 .
13 Sc 8d 15 Sc 8d 5.51 .
13 Sc 8d 16 Sc 8d 5.93 .
13 Sc 8d 17 Sc 8d 5.03 .
13 Sc 8d 18 Sc 8d 2.45 .
13 Sc 8d 19 Sc 8d 4.08 .
13 Sc 8d 20 Sc 8d 6.21 .
13 Sc 8d 21 Sc 8d 2.57 .
13 Sc 8d 22 Sc 8d 4.65 .
13 Sc 8d 23 Sc 8d 6.50 .
13 Sc 8d 24 Sc 8d 4.00 .
13 Sc 8d 25 Co 4c 5.51 .
13 Sc 8d 26 Co 4c 2.62 .
13 Sc 8d 27 Co 4c 6.53 .
13 Sc 8d 28 Co 4c 3.19 .
13 Sc 8d 29 Co 4c 3.96 .
13 Sc 8d 30 Co 4c 4.02 .
13 Sc 8d 31 Co 4c 2.81 .
13 Sc 8d 32 Co 4c 7.17 .
14 Sc 8d 15 Sc 8d 5.93 .
14 Sc 8d 16 Sc 8d 5.51 .
14 Sc 8d 17 Sc 8d 2.45 .
14 Sc 8d 18 Sc 8d 5.03 .
14 Sc 8d 19 Sc 8d 6.21 .
14 Sc 8d 20 Sc 8d 4.08 .
14 Sc 8d 21 Sc 8d 4.65 .
14 Sc 8d 22 Sc 8d 2.57 .
14 Sc 8d 23 Sc 8d 4.00 .
14 Sc 8d 24 Sc 8d 6.50 .
14 Sc 8d 25 Co 4c 2.62 .
14 Sc 8d 26 Co 4c 5.51 .
14 Sc 8d 27 Co 4c 3.19 .
14 Sc 8d 28 Co 4c 6.53 .
14 Sc 8d 29 Co 4c 4.02 .
14 Sc 8d 30 Co 4c 3.96 .
14 Sc 8d 31 Co 4c 7.17 .
14 Sc 8d 32 Co 4c 2.81 .
15 Sc 8d 16 Sc 8d 6.62 .
15 Sc 8d 17 Sc 8d 4.08 .
15 Sc 8d 18 Sc 8d 6.21 .
15 Sc 8d 19 Sc 8d 5.03 .
15 Sc 8d 20 Sc 8d 2.45 .
15 Sc 8d 21 Sc 8d 6.50 .
15 Sc 8d 22 Sc 8d 4.00 .
15 Sc 8d 23 Sc 8d 2.57 .
15 Sc 8d 24 Sc 8d 4.65 .
15 Sc 8d 25 Co 4c 6.53 .
15 Sc 8d 26 Co 4c 3.19 .
15 Sc 8d 27 Co 4c 5.51 .
15 Sc 8d 28 Co 4c 2.62 .
15 Sc 8d 29 Co 4c 2.81 .
15 Sc 8d 30 Co 4c 7.17 .
15 Sc 8d 31 Co 4c 3.96 .
15 Sc 8d 32 Co 4c 4.02 .
16 Sc 8d 17 Sc 8d 6.21 .
16 Sc 8d 18 Sc 8d 4.08 .
16 Sc 8d 19 Sc 8d 2.45 .
16 Sc 8d 20 Sc 8d 5.03 .
16 Sc 8d 21 Sc 8d 4.00 .
16 Sc 8d 22 Sc 8d 6.50 .
16 Sc 8d 23 Sc 8d 4.65 .
16 Sc 8d 24 Sc 8d 2.57 .
16 Sc 8d 25 Co 4c 3.19 .
16 Sc 8d 26 Co 4c 6.53 .
16 Sc 8d 27 Co 4c 2.62 .
16 Sc 8d 28 Co 4c 5.51 .
16 Sc 8d 29 Co 4c 7.17 .
16 Sc 8d 30 Co 4c 2.81 .
16 Sc 8d 31 Co 4c 4.02 .
16 Sc 8d 32 Co 4c 3.96 .
17 Sc 8d 18 Sc 8d 7.06 .
17 Sc 8d 19 Sc 8d 7.70 .
17 Sc 8d 20 Sc 8d 4.32 .
17 Sc 8d 21 Sc 8d 6.48 .
17 Sc 8d 22 Sc 8d 2.91 .
17 Sc 8d 23 Sc 8d 3.19 .
17 Sc 8d 24 Sc 8d 8.19 .
17 Sc 8d 25 Co 4c 4.24 .
17 Sc 8d 26 Co 4c 4.67 .
17 Sc 8d 27 Co 4c 3.67 .
17 Sc 8d 28 Co 4c 4.93 .
17 Sc 8d 29 Co 4c 3.10 .
17 Sc 8d 30 Co 4c 5.69 .
17 Sc 8d 31 Co 4c 5.90 .
17 Sc 8d 32 Co 4c 2.36 .
18 Sc 8d 19 Sc 8d 4.32 .
18 Sc 8d 20 Sc 8d 7.70 .
18 Sc 8d 21 Sc 8d 2.91 .
18 Sc 8d 22 Sc 8d 6.48 .
18 Sc 8d 23 Sc 8d 8.19 .
18 Sc 8d 24 Sc 8d 3.19 .
18 Sc 8d 25 Co 4c 4.67 .
18 Sc 8d 26 Co 4c 4.24 .
18 Sc 8d 27 Co 4c 4.93 .
18 Sc 8d 28 Co 4c 3.67 .
18 Sc 8d 29 Co 4c 5.69 .
18 Sc 8d 30 Co 4c 3.10 .
18 Sc 8d 31 Co 4c 2.36 .
18 Sc 8d 32 Co 4c 5.90 .
19 Sc 8d 20 Sc 8d 7.06 .
19 Sc 8d 21 Sc 8d 3.19 .
19 Sc 8d 22 Sc 8d 8.19 .
19 Sc 8d 23 Sc 8d 6.48 .
19 Sc 8d 24 Sc 8d 2.91 .
19 Sc 8d 25 Co 4c 3.67 .
19 Sc 8d 26 Co 4c 4.93 .
19 Sc 8d 27 Co 4c 4.24 .
19 Sc 8d 28 Co 4c 4.67 .
19 Sc 8d 29 Co 4c 5.90 .
19 Sc 8d 30 Co 4c 2.36 .
19 Sc 8d 31 Co 4c 3.10 .
19 Sc 8d 32 Co 4c 5.69 .
20 Sc 8d 21 Sc 8d 8.19 .
20 Sc 8d 22 Sc 8d 3.19 .
20 Sc 8d 23 Sc 8d 2.91 .
20 Sc 8d 24 Sc 8d 6.48 .
20 Sc 8d 25 Co 4c 4.93 .
20 Sc 8d 26 Co 4c 3.67 .
20 Sc 8d 27 Co 4c 4.67 .
20 Sc 8d 28 Co 4c 4.24 .
20 Sc 8d 29 Co 4c 2.36 .
20 Sc 8d 30 Co 4c 5.90 .
20 Sc 8d 31 Co 4c 5.69 .
20 Sc 8d 32 Co 4c 3.10 .
21 Sc 8d 22 Sc 8d 7.06 .
21 Sc 8d 23 Sc 8d 7.70 .
21 Sc 8d 24 Sc 8d 4.32 .
21 Sc 8d 25 Co 4c 3.67 .
21 Sc 8d 26 Co 4c 4.93 .
21 Sc 8d 27 Co 4c 4.24 .
21 Sc 8d 28 Co 4c 4.67 .
21 Sc 8d 29 Co 4c 5.90 .
21 Sc 8d 30 Co 4c 2.36 .
21 Sc 8d 31 Co 4c 3.10 .
21 Sc 8d 32 Co 4c 5.69 .
22 Sc 8d 23 Sc 8d 4.32 .
22 Sc 8d 24 Sc 8d 7.70 .
22 Sc 8d 25 Co 4c 4.93 .
22 Sc 8d 26 Co 4c 3.67 .
22 Sc 8d 27 Co 4c 4.67 .
22 Sc 8d 28 Co 4c 4.24 .
22 Sc 8d 29 Co 4c 2.36 .
22 Sc 8d 30 Co 4c 5.90 .
22 Sc 8d 31 Co 4c 5.69 .
22 Sc 8d 32 Co 4c 3.10 .
23 Sc 8d 24 Sc 8d 7.06 .
23 Sc 8d 25 Co 4c 4.24 .
23 Sc 8d 26 Co 4c 4.67 .
23 Sc 8d 27 Co 4c 3.67 .
23 Sc 8d 28 Co 4c 4.93 .
23 Sc 8d 29 Co 4c 3.10 .
23 Sc 8d 30 Co 4c 5.69 .
23 Sc 8d 31 Co 4c 5.90 .
23 Sc 8d 32 Co 4c 2.36 .
24 Sc 8d 25 Co 4c 4.67 .
24 Sc 8d 26 Co 4c 4.24 .
24 Sc 8d 27 Co 4c 4.93 .
24 Sc 8d 28 Co 4c 3.67 .
24 Sc 8d 29 Co 4c 5.69 .
24 Sc 8d 30 Co 4c 3.10 .
24 Sc 8d 31 Co 4c 2.36 .
24 Sc 8d 32 Co 4c 5.90 .
25 Co 4c 26 Co 4c 8.11 .
25 Co 4c 27 Co 4c 4.57 .
25 Co 4c 28 Co 4c 5.88 .
25 Co 4c 29 Co 4c 5.75 .
25 Co 4c 30 Co 4c 4.46 .
25 Co 4c 31 Co 4c 6.37 .
25 Co 4c 32 Co 4c 2.74 .
26 Co 4c 27 Co 4c 5.88 .
26 Co 4c 28 Co 4c 4.57 .
26 Co 4c 29 Co 4c 4.46 .
26 Co 4c 30 Co 4c 5.75 .
26 Co 4c 31 Co 4c 2.74 .
26 Co 4c 32 Co 4c 6.37 .
27 Co 4c 28 Co 4c 8.11 .
27 Co 4c 29 Co 4c 6.37 .
27 Co 4c 30 Co 4c 2.74 .
27 Co 4c 31 Co 4c 5.75 .
27 Co 4c 32 Co 4c 4.46 .
28 Co 4c 29 Co 4c 2.74 .
28 Co 4c 30 Co 4c 6.37 .
28 Co 4c 31 Co 4c 4.46 .
28 Co 4c 32 Co 4c 5.75 .
29 Co 4c 30 Co 4c 7.84 .
29 Co 4c 31 Co 4c 5.82 .
29 Co 4c 32 Co 4c 4.32 .
30 Co 4c 31 Co 4c 4.32 .
30 Co 4c 32 Co 4c 5.82 .
31 Co 4c 32 Co 4c 7.84 .
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-27162
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