Material:

YCo3

ID:

MMD-1405

Explore database:

Compounds with the same formula: YCo3 (2 entries found)
Compounds with the same elements: Y-Co (18 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

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

YCo3

The number of formula units per unit cell

9

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

4.9941

b (Å)

4.9941

c (Å)

24.3783

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

526.569

Density (g/cm3)

7.541

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-160.1 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: YCo3

2 entries found

Compounds with the same elements: Y-Co

18 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

32.25 μB/cell

Averaged magnetic moment

0.90 μB/atom

Magnetic polarization, Js = μ0Ms

0.71 T (= 565.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.39 MJ/m3 (= 4.57 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.86

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 6c 0.666667 0.333333 0.193639 -0.20 . .
2 Y 6c 0.000000 0.000000 0.139695 -0.20 . .
3 Y 6c 0.000000 0.000000 0.000000 -0.16 . .
4 Y 6c 0.333333 0.666667 0.526972 -0.20 . .
5 Y 6c 0.666667 0.333333 0.473028 -0.20 . .
6 Y 6c 0.666667 0.333333 0.333333 -0.16 . .
7 Y 3a 0.000000 0.000000 0.860305 -0.20 . .
8 Y 3a 0.333333 0.666667 0.806361 -0.20 . .
9 Y 3a 0.333333 0.666667 0.666667 -0.16 . .
10 Co 18h 0.165533 0.331066 0.252305 1.36 . .
11 Co 18h 0.165533 0.834467 0.252305 1.36 . .
12 Co 18h 0.668934 0.834467 0.252305 1.36 . .
13 Co 18h 0.333333 0.666667 0.166667 1.31 . .
14 Co 18h 0.333333 0.666667 0.001392 1.53 . .
15 Co 18h 0.333333 0.666667 0.331941 1.53 . .
16 Co 18h 0.501134 0.498866 0.081028 1.36 . .
17 Co 18h 0.501134 0.002267 0.081028 1.36 . .
18 Co 18h 0.997733 0.498866 0.081028 1.36 . .
19 Co 18h 0.832200 0.664399 0.585638 1.36 . .
20 Co 18h 0.832200 0.167800 0.585638 1.36 . .
21 Co 18h 0.335601 0.167800 0.585638 1.36 . .
22 Co 18h 0.000000 0.000000 0.500000 1.31 . .
23 Co 18h 0.000000 0.000000 0.334725 1.53 . .
24 Co 18h 0.000000 0.000000 0.665275 1.53 . .
25 Co 18h 0.167800 0.832200 0.414362 1.36 . .
26 Co 18h 0.167800 0.335601 0.414362 1.36 . .
27 Co 18h 0.664399 0.832200 0.414362 1.36 . .
28 Co 3b 0.498866 0.997733 0.918972 1.36 . .
29 Co 3b 0.498866 0.501134 0.918972 1.36 . .
30 Co 3b 0.002267 0.501134 0.918972 1.36 . .
31 Co 6c 0.666667 0.333333 0.833333 1.31 . .
32 Co 6c 0.666667 0.333333 0.668059 1.53 . .
33 Co 6c 0.666667 0.333333 0.998608 1.53 . .
34 Co 6c 0.834467 0.165533 0.747695 1.36 . .
35 Co 6c 0.834467 0.668934 0.747695 1.36 . .
36 Co 6c 0.331066 0.165533 0.747695 1.36 . .
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 Y 6c 2 Y 6c 3.17 .
1 Y 6c 3 Y 6c 5.53 .
1 Y 6c 4 Y 6c 8.62 .
1 Y 6c 5 Y 6c 6.81 .
1 Y 6c 6 Y 6c 3.41 .
1 Y 6c 7 Y 3a 8.62 .
1 Y 6c 8 Y 3a 9.87 .
1 Y 6c 9 Y 3a 11.89 .
1 Y 6c 10 Co 18h 2.88 .
1 Y 6c 11 Co 18h 2.88 .
1 Y 6c 12 Co 18h 2.88 .
1 Y 6c 13 Co 18h 2.96 .
1 Y 6c 14 Co 18h 5.50 .
1 Y 6c 15 Co 18h 4.44 .
1 Y 6c 16 Co 18h 3.10 .
1 Y 6c 17 Co 18h 3.10 .
1 Y 6c 18 Co 18h 3.10 .
1 Y 6c 19 Co 18h 9.66 .
1 Y 6c 20 Co 18h 9.66 .
1 Y 6c 21 Co 18h 9.66 .
1 Y 6c 22 Co 18h 8.01 .
1 Y 6c 23 Co 18h 4.49 .
1 Y 6c 24 Co 18h 11.85 .
1 Y 6c 25 Co 18h 5.93 .
1 Y 6c 26 Co 18h 5.93 .
1 Y 6c 27 Co 18h 5.93 .
1 Y 6c 28 Co 3b 6.85 .
1 Y 6c 29 Co 3b 6.85 .
1 Y 6c 30 Co 3b 6.85 .
1 Y 6c 31 Co 6c 8.78 .
1 Y 6c 32 Co 6c 11.57 .
1 Y 6c 33 Co 6c 4.75 .
1 Y 6c 34 Co 6c 10.97 .
1 Y 6c 35 Co 6c 10.97 .
1 Y 6c 36 Co 6c 10.97 .
2 Y 6c 3 Y 6c 3.41 .
2 Y 6c 4 Y 6c 9.87 .
2 Y 6c 5 Y 6c 8.62 .
2 Y 6c 6 Y 6c 5.53 .
2 Y 6c 7 Y 3a 6.81 .
2 Y 6c 8 Y 3a 8.62 .
2 Y 6c 9 Y 3a 11.89 .
2 Y 6c 10 Co 18h 3.10 .
2 Y 6c 11 Co 18h 3.10 .
2 Y 6c 12 Co 18h 3.10 .
2 Y 6c 13 Co 18h 2.96 .
2 Y 6c 14 Co 18h 4.44 .
2 Y 6c 15 Co 18h 5.50 .
2 Y 6c 16 Co 18h 2.88 .
2 Y 6c 17 Co 18h 2.88 .
2 Y 6c 18 Co 18h 2.88 .
2 Y 6c 19 Co 18h 10.97 .
2 Y 6c 20 Co 18h 10.97 .
2 Y 6c 21 Co 18h 10.97 .
2 Y 6c 22 Co 18h 8.78 .
2 Y 6c 23 Co 18h 4.75 .
2 Y 6c 24 Co 18h 11.57 .
2 Y 6c 25 Co 18h 6.85 .
2 Y 6c 26 Co 18h 6.85 .
2 Y 6c 27 Co 18h 6.85 .
2 Y 6c 28 Co 3b 5.93 .
2 Y 6c 29 Co 3b 5.93 .
2 Y 6c 30 Co 3b 5.93 .
2 Y 6c 31 Co 6c 8.01 .
2 Y 6c 32 Co 6c 11.85 .
2 Y 6c 33 Co 6c 4.49 .
2 Y 6c 34 Co 6c 9.66 .
2 Y 6c 35 Co 6c 9.66 .
2 Y 6c 36 Co 6c 9.66 .
3 Y 6c 4 Y 6c 11.89 .
3 Y 6c 5 Y 6c 11.89 .
3 Y 6c 6 Y 6c 8.62 .
3 Y 6c 7 Y 3a 3.41 .
3 Y 6c 8 Y 3a 5.53 .
3 Y 6c 9 Y 3a 8.62 .
3 Y 6c 10 Co 18h 6.32 .
3 Y 6c 11 Co 18h 6.32 .
3 Y 6c 12 Co 18h 6.32 .
3 Y 6c 13 Co 18h 4.98 .
3 Y 6c 14 Co 18h 2.88 .
3 Y 6c 15 Co 18h 8.59 .
3 Y 6c 16 Co 18h 3.18 .
3 Y 6c 17 Co 18h 3.18 .
3 Y 6c 18 Co 18h 3.18 .
3 Y 6c 19 Co 18h 10.21 .
3 Y 6c 20 Co 18h 10.21 .
3 Y 6c 21 Co 18h 10.21 .
3 Y 6c 22 Co 18h 12.19 .
3 Y 6c 23 Co 18h 8.16 .
3 Y 6c 24 Co 18h 8.16 .
3 Y 6c 25 Co 18h 10.21 .
3 Y 6c 26 Co 18h 10.21 .
3 Y 6c 27 Co 18h 10.21 .
3 Y 6c 28 Co 3b 3.18 .
3 Y 6c 29 Co 3b 3.18 .
3 Y 6c 30 Co 3b 3.18 .
3 Y 6c 31 Co 6c 4.98 .
3 Y 6c 32 Co 6c 8.59 .
3 Y 6c 33 Co 6c 2.88 .
3 Y 6c 34 Co 6c 6.32 .
3 Y 6c 35 Co 6c 6.32 .
3 Y 6c 36 Co 6c 6.32 .
4 Y 6c 5 Y 6c 3.17 .
4 Y 6c 6 Y 6c 5.53 .
4 Y 6c 7 Y 3a 8.62 .
4 Y 6c 8 Y 3a 6.81 .
4 Y 6c 9 Y 3a 3.41 .
4 Y 6c 10 Co 18h 6.85 .
4 Y 6c 11 Co 18h 6.85 .
4 Y 6c 12 Co 18h 6.85 .
4 Y 6c 13 Co 18h 8.78 .
4 Y 6c 14 Co 18h 11.57 .
4 Y 6c 15 Co 18h 4.75 .
4 Y 6c 16 Co 18h 10.97 .
4 Y 6c 17 Co 18h 10.97 .
4 Y 6c 18 Co 18h 10.97 .
4 Y 6c 19 Co 18h 2.88 .
4 Y 6c 20 Co 18h 2.88 .
4 Y 6c 21 Co 18h 2.88 .
4 Y 6c 22 Co 18h 2.96 .
4 Y 6c 23 Co 18h 5.50 .
4 Y 6c 24 Co 18h 4.44 .
4 Y 6c 25 Co 18h 3.10 .
4 Y 6c 26 Co 18h 3.10 .
4 Y 6c 27 Co 18h 3.10 .
4 Y 6c 28 Co 3b 9.66 .
4 Y 6c 29 Co 3b 9.66 .
4 Y 6c 30 Co 3b 9.66 .
4 Y 6c 31 Co 6c 8.01 .
4 Y 6c 32 Co 6c 4.49 .
4 Y 6c 33 Co 6c 11.85 .
4 Y 6c 34 Co 6c 5.93 .
4 Y 6c 35 Co 6c 5.93 .
4 Y 6c 36 Co 6c 5.93 .
5 Y 6c 6 Y 6c 3.41 .
5 Y 6c 7 Y 3a 9.87 .
5 Y 6c 8 Y 3a 8.62 .
5 Y 6c 9 Y 3a 5.53 .
5 Y 6c 10 Co 18h 5.93 .
5 Y 6c 11 Co 18h 5.93 .
5 Y 6c 12 Co 18h 5.93 .
5 Y 6c 13 Co 18h 8.01 .
5 Y 6c 14 Co 18h 11.85 .
5 Y 6c 15 Co 18h 4.49 .
5 Y 6c 16 Co 18h 9.66 .
5 Y 6c 17 Co 18h 9.66 .
5 Y 6c 18 Co 18h 9.66 .
5 Y 6c 19 Co 18h 3.10 .
5 Y 6c 20 Co 18h 3.10 .
5 Y 6c 21 Co 18h 3.10 .
5 Y 6c 22 Co 18h 2.96 .
5 Y 6c 23 Co 18h 4.44 .
5 Y 6c 24 Co 18h 5.50 .
5 Y 6c 25 Co 18h 2.88 .
5 Y 6c 26 Co 18h 2.88 .
5 Y 6c 27 Co 18h 2.88 .
5 Y 6c 28 Co 3b 10.97 .
5 Y 6c 29 Co 3b 10.97 .
5 Y 6c 30 Co 3b 10.97 .
5 Y 6c 31 Co 6c 8.78 .
5 Y 6c 32 Co 6c 4.75 .
5 Y 6c 33 Co 6c 11.57 .
5 Y 6c 34 Co 6c 6.85 .
5 Y 6c 35 Co 6c 6.85 .
5 Y 6c 36 Co 6c 6.85 .
6 Y 6c 7 Y 3a 11.89 .
6 Y 6c 8 Y 3a 11.89 .
6 Y 6c 9 Y 3a 8.62 .
6 Y 6c 10 Co 18h 3.18 .
6 Y 6c 11 Co 18h 3.18 .
6 Y 6c 12 Co 18h 3.18 .
6 Y 6c 13 Co 18h 4.98 .
6 Y 6c 14 Co 18h 8.59 .
6 Y 6c 15 Co 18h 2.88 .
6 Y 6c 16 Co 18h 6.32 .
6 Y 6c 17 Co 18h 6.32 .
6 Y 6c 18 Co 18h 6.32 .
6 Y 6c 19 Co 18h 6.32 .
6 Y 6c 20 Co 18h 6.32 .
6 Y 6c 21 Co 18h 6.32 .
6 Y 6c 22 Co 18h 4.98 .
6 Y 6c 23 Co 18h 2.88 .
6 Y 6c 24 Co 18h 8.59 .
6 Y 6c 25 Co 18h 3.18 .
6 Y 6c 26 Co 18h 3.18 .
6 Y 6c 27 Co 18h 3.18 .
6 Y 6c 28 Co 3b 10.21 .
6 Y 6c 29 Co 3b 10.21 .
6 Y 6c 30 Co 3b 10.21 .
6 Y 6c 31 Co 6c 12.19 .
6 Y 6c 32 Co 6c 8.16 .
6 Y 6c 33 Co 6c 8.16 .
6 Y 6c 34 Co 6c 10.21 .
6 Y 6c 35 Co 6c 10.21 .
6 Y 6c 36 Co 6c 10.21 .
7 Y 3a 8 Y 3a 3.17 .
7 Y 3a 9 Y 3a 5.53 .
7 Y 3a 10 Co 18h 9.66 .
7 Y 3a 11 Co 18h 9.66 .
7 Y 3a 12 Co 18h 9.66 .
7 Y 3a 13 Co 18h 8.01 .
7 Y 3a 14 Co 18h 4.49 .
7 Y 3a 15 Co 18h 11.85 .
7 Y 3a 16 Co 18h 5.93 .
7 Y 3a 17 Co 18h 5.93 .
7 Y 3a 18 Co 18h 5.93 .
7 Y 3a 19 Co 18h 6.85 .
7 Y 3a 20 Co 18h 6.85 .
7 Y 3a 21 Co 18h 6.85 .
7 Y 3a 22 Co 18h 8.78 .
7 Y 3a 23 Co 18h 11.57 .
7 Y 3a 24 Co 18h 4.75 .
7 Y 3a 25 Co 18h 10.97 .
7 Y 3a 26 Co 18h 10.97 .
7 Y 3a 27 Co 18h 10.97 .
7 Y 3a 28 Co 3b 2.88 .
7 Y 3a 29 Co 3b 2.88 .
7 Y 3a 30 Co 3b 2.88 .
7 Y 3a 31 Co 6c 2.96 .
7 Y 3a 32 Co 6c 5.50 .
7 Y 3a 33 Co 6c 4.44 .
7 Y 3a 34 Co 6c 3.10 .
7 Y 3a 35 Co 6c 3.10 .
7 Y 3a 36 Co 6c 3.10 .
8 Y 3a 9 Y 3a 3.41 .
8 Y 3a 10 Co 18h 10.97 .
8 Y 3a 11 Co 18h 10.97 .
8 Y 3a 12 Co 18h 10.97 .
8 Y 3a 13 Co 18h 8.78 .
8 Y 3a 14 Co 18h 4.75 .
8 Y 3a 15 Co 18h 11.57 .
8 Y 3a 16 Co 18h 6.85 .
8 Y 3a 17 Co 18h 6.85 .
8 Y 3a 18 Co 18h 6.85 .
8 Y 3a 19 Co 18h 5.93 .
8 Y 3a 20 Co 18h 5.93 .
8 Y 3a 21 Co 18h 5.93 .
8 Y 3a 22 Co 18h 8.01 .
8 Y 3a 23 Co 18h 11.85 .
8 Y 3a 24 Co 18h 4.49 .
8 Y 3a 25 Co 18h 9.66 .
8 Y 3a 26 Co 18h 9.66 .
8 Y 3a 27 Co 18h 9.66 .
8 Y 3a 28 Co 3b 3.10 .
8 Y 3a 29 Co 3b 3.10 .
8 Y 3a 30 Co 3b 3.10 .
8 Y 3a 31 Co 6c 2.96 .
8 Y 3a 32 Co 6c 4.44 .
8 Y 3a 33 Co 6c 5.50 .
8 Y 3a 34 Co 6c 2.88 .
8 Y 3a 35 Co 6c 2.88 .
8 Y 3a 36 Co 6c 2.88 .
9 Y 3a 10 Co 18h 10.21 .
9 Y 3a 11 Co 18h 10.21 .
9 Y 3a 12 Co 18h 10.21 .
9 Y 3a 13 Co 18h 12.19 .
9 Y 3a 14 Co 18h 8.16 .
9 Y 3a 15 Co 18h 8.16 .
9 Y 3a 16 Co 18h 10.21 .
9 Y 3a 17 Co 18h 10.21 .
9 Y 3a 18 Co 18h 10.21 .
9 Y 3a 19 Co 18h 3.18 .
9 Y 3a 20 Co 18h 3.18 .
9 Y 3a 21 Co 18h 3.18 .
9 Y 3a 22 Co 18h 4.98 .
9 Y 3a 23 Co 18h 8.59 .
9 Y 3a 24 Co 18h 2.88 .
9 Y 3a 25 Co 18h 6.32 .
9 Y 3a 26 Co 18h 6.32 .
9 Y 3a 27 Co 18h 6.32 .
9 Y 3a 28 Co 3b 6.32 .
9 Y 3a 29 Co 3b 6.32 .
9 Y 3a 30 Co 3b 6.32 .
9 Y 3a 31 Co 6c 4.98 .
9 Y 3a 32 Co 6c 2.88 .
9 Y 3a 33 Co 6c 8.59 .
9 Y 3a 34 Co 6c 3.18 .
9 Y 3a 35 Co 6c 3.18 .
9 Y 3a 36 Co 6c 3.18 .
10 Co 18h 11 Co 18h 2.48 .
10 Co 18h 12 Co 18h 2.48 .
10 Co 18h 13 Co 18h 2.54 .
10 Co 18h 14 Co 18h 6.29 .
10 Co 18h 15 Co 18h 2.42 .
10 Co 18h 16 Co 18h 4.42 .
10 Co 18h 17 Co 18h 5.07 .
10 Co 18h 18 Co 18h 4.42 .
10 Co 18h 19 Co 18h 8.62 .
10 Co 18h 20 Co 18h 8.25 .
10 Co 18h 21 Co 18h 8.25 .
10 Co 18h 22 Co 18h 6.21 .
10 Co 18h 23 Co 18h 2.47 .
10 Co 18h 24 Co 18h 10.17 .
10 Co 18h 25 Co 18h 4.67 .
10 Co 18h 26 Co 18h 3.95 .
10 Co 18h 27 Co 18h 4.67 .
10 Co 18h 28 Co 3b 8.62 .
10 Co 18h 29 Co 3b 8.25 .
10 Co 18h 30 Co 3b 8.25 .
10 Co 18h 31 Co 6c 10.51 .
10 Co 18h 32 Co 6c 10.44 .
10 Co 18h 33 Co 6c 6.67 .
10 Co 18h 34 Co 6c 12.16 .
10 Co 18h 35 Co 6c 12.41 .
10 Co 18h 36 Co 6c 12.16 .
11 Co 18h 12 Co 18h 2.48 .
11 Co 18h 13 Co 18h 2.54 .
11 Co 18h 14 Co 18h 6.29 .
11 Co 18h 15 Co 18h 2.42 .
11 Co 18h 16 Co 18h 5.07 .
11 Co 18h 17 Co 18h 4.42 .
11 Co 18h 18 Co 18h 4.42 .
11 Co 18h 19 Co 18h 8.25 .
11 Co 18h 20 Co 18h 8.62 .
11 Co 18h 21 Co 18h 8.25 .
11 Co 18h 22 Co 18h 6.21 .
11 Co 18h 23 Co 18h 2.47 .
11 Co 18h 24 Co 18h 10.17 .
11 Co 18h 25 Co 18h 3.95 .
11 Co 18h 26 Co 18h 4.67 .
11 Co 18h 27 Co 18h 4.67 .
11 Co 18h 28 Co 3b 8.25 .
11 Co 18h 29 Co 3b 8.62 .
11 Co 18h 30 Co 3b 8.25 .
11 Co 18h 31 Co 6c 10.51 .
11 Co 18h 32 Co 6c 10.44 .
11 Co 18h 33 Co 6c 6.67 .
11 Co 18h 34 Co 6c 12.41 .
11 Co 18h 35 Co 6c 12.16 .
11 Co 18h 36 Co 6c 12.16 .
12 Co 18h 13 Co 18h 2.54 .
12 Co 18h 14 Co 18h 6.29 .
12 Co 18h 15 Co 18h 2.42 .
12 Co 18h 16 Co 18h 4.42 .
12 Co 18h 17 Co 18h 4.42 .
12 Co 18h 18 Co 18h 5.07 .
12 Co 18h 19 Co 18h 8.25 .
12 Co 18h 20 Co 18h 8.25 .
12 Co 18h 21 Co 18h 8.62 .
12 Co 18h 22 Co 18h 6.21 .
12 Co 18h 23 Co 18h 2.47 .
12 Co 18h 24 Co 18h 10.17 .
12 Co 18h 25 Co 18h 4.67 .
12 Co 18h 26 Co 18h 4.67 .
12 Co 18h 27 Co 18h 3.95 .
12 Co 18h 28 Co 3b 8.25 .
12 Co 18h 29 Co 3b 8.25 .
12 Co 18h 30 Co 3b 8.62 .
12 Co 18h 31 Co 6c 10.51 .
12 Co 18h 32 Co 6c 10.44 .
12 Co 18h 33 Co 6c 6.67 .
12 Co 18h 34 Co 6c 12.16 .
12 Co 18h 35 Co 6c 12.16 .
12 Co 18h 36 Co 6c 12.41 .
13 Co 18h 14 Co 18h 4.03 .
13 Co 18h 15 Co 18h 4.03 .
13 Co 18h 16 Co 18h 2.54 .
13 Co 18h 17 Co 18h 2.54 .
13 Co 18h 18 Co 18h 2.54 .
13 Co 18h 19 Co 18h 10.51 .
13 Co 18h 20 Co 18h 10.51 .
13 Co 18h 21 Co 18h 10.51 .
13 Co 18h 22 Co 18h 8.62 .
13 Co 18h 23 Co 18h 5.01 .
13 Co 18h 24 Co 18h 12.49 .
13 Co 18h 25 Co 18h 6.21 .
13 Co 18h 26 Co 18h 6.21 .
13 Co 18h 27 Co 18h 6.21 .
13 Co 18h 28 Co 3b 6.21 .
13 Co 18h 29 Co 3b 6.21 .
13 Co 18h 30 Co 3b 6.21 .
13 Co 18h 31 Co 6c 8.62 .
13 Co 18h 32 Co 6c 12.49 .
13 Co 18h 33 Co 6c 5.01 .
13 Co 18h 34 Co 6c 10.51 .
13 Co 18h 35 Co 6c 10.51 .
13 Co 18h 36 Co 6c 10.51 .
14 Co 18h 15 Co 18h 8.06 .
14 Co 18h 16 Co 18h 2.42 .
14 Co 18h 17 Co 18h 2.42 .
14 Co 18h 18 Co 18h 2.42 .
14 Co 18h 19 Co 18h 10.44 .
14 Co 18h 20 Co 18h 10.44 .
14 Co 18h 21 Co 18h 10.44 .
14 Co 18h 22 Co 18h 12.49 .
14 Co 18h 23 Co 18h 8.62 .
14 Co 18h 24 Co 18h 8.69 .
14 Co 18h 25 Co 18h 10.17 .
14 Co 18h 26 Co 18h 10.17 .
14 Co 18h 27 Co 18h 10.17 .
14 Co 18h 28 Co 3b 2.47 .
14 Co 18h 29 Co 3b 2.47 .
14 Co 18h 30 Co 3b 2.47 .
14 Co 18h 31 Co 6c 5.01 .
14 Co 18h 32 Co 6c 8.62 .
14 Co 18h 33 Co 6c 2.88 .
14 Co 18h 34 Co 6c 6.67 .
14 Co 18h 35 Co 6c 6.67 .
14 Co 18h 36 Co 6c 6.67 .
15 Co 18h 16 Co 18h 6.29 .
15 Co 18h 17 Co 18h 6.29 .
15 Co 18h 18 Co 18h 6.29 .
15 Co 18h 19 Co 18h 6.67 .
15 Co 18h 20 Co 18h 6.67 .
15 Co 18h 21 Co 18h 6.67 .
15 Co 18h 22 Co 18h 5.01 .
15 Co 18h 23 Co 18h 2.88 .
15 Co 18h 24 Co 18h 8.62 .
15 Co 18h 25 Co 18h 2.47 .
15 Co 18h 26 Co 18h 2.47 .
15 Co 18h 27 Co 18h 2.47 .
15 Co 18h 28 Co 3b 10.17 .
15 Co 18h 29 Co 3b 10.17 .
15 Co 18h 30 Co 3b 10.17 .
15 Co 18h 31 Co 6c 12.49 .
15 Co 18h 32 Co 6c 8.69 .
15 Co 18h 33 Co 6c 8.62 .
15 Co 18h 34 Co 6c 10.44 .
15 Co 18h 35 Co 6c 10.44 .
15 Co 18h 36 Co 6c 10.44 .
16 Co 18h 17 Co 18h 2.48 .
16 Co 18h 18 Co 18h 2.48 .
16 Co 18h 19 Co 18h 12.16 .
16 Co 18h 20 Co 18h 12.41 .
16 Co 18h 21 Co 18h 12.16 .
16 Co 18h 22 Co 18h 10.51 .
16 Co 18h 23 Co 18h 6.67 .
16 Co 18h 24 Co 18h 10.44 .
16 Co 18h 25 Co 18h 8.62 .
16 Co 18h 26 Co 18h 8.25 .
16 Co 18h 27 Co 18h 8.25 .
16 Co 18h 28 Co 3b 4.67 .
16 Co 18h 29 Co 3b 3.95 .
16 Co 18h 30 Co 3b 4.67 .
16 Co 18h 31 Co 6c 6.21 .
16 Co 18h 32 Co 6c 10.17 .
16 Co 18h 33 Co 6c 2.47 .
16 Co 18h 34 Co 6c 8.62 .
16 Co 18h 35 Co 6c 8.25 .
16 Co 18h 36 Co 6c 8.25 .
17 Co 18h 18 Co 18h 2.48 .
17 Co 18h 19 Co 18h 12.41 .
17 Co 18h 20 Co 18h 12.16 .
17 Co 18h 21 Co 18h 12.16 .
17 Co 18h 22 Co 18h 10.51 .
17 Co 18h 23 Co 18h 6.67 .
17 Co 18h 24 Co 18h 10.44 .
17 Co 18h 25 Co 18h 8.25 .
17 Co 18h 26 Co 18h 8.62 .
17 Co 18h 27 Co 18h 8.25 .
17 Co 18h 28 Co 3b 3.95 .
17 Co 18h 29 Co 3b 4.67 .
17 Co 18h 30 Co 3b 4.67 .
17 Co 18h 31 Co 6c 6.21 .
17 Co 18h 32 Co 6c 10.17 .
17 Co 18h 33 Co 6c 2.47 .
17 Co 18h 34 Co 6c 8.25 .
17 Co 18h 35 Co 6c 8.62 .
17 Co 18h 36 Co 6c 8.25 .
18 Co 18h 19 Co 18h 12.16 .
18 Co 18h 20 Co 18h 12.16 .
18 Co 18h 21 Co 18h 12.41 .
18 Co 18h 22 Co 18h 10.51 .
18 Co 18h 23 Co 18h 6.67 .
18 Co 18h 24 Co 18h 10.44 .
18 Co 18h 25 Co 18h 8.25 .
18 Co 18h 26 Co 18h 8.25 .
18 Co 18h 27 Co 18h 8.62 .
18 Co 18h 28 Co 3b 4.67 .
18 Co 18h 29 Co 3b 4.67 .
18 Co 18h 30 Co 3b 3.95 .
18 Co 18h 31 Co 6c 6.21 .
18 Co 18h 32 Co 6c 10.17 .
18 Co 18h 33 Co 6c 2.47 .
18 Co 18h 34 Co 6c 8.25 .
18 Co 18h 35 Co 6c 8.25 .
18 Co 18h 36 Co 6c 8.62 .
19 Co 18h 20 Co 18h 2.48 .
19 Co 18h 21 Co 18h 2.48 .
19 Co 18h 22 Co 18h 2.54 .
19 Co 18h 23 Co 18h 6.29 .
19 Co 18h 24 Co 18h 2.42 .
19 Co 18h 25 Co 18h 4.42 .
19 Co 18h 26 Co 18h 5.07 .
19 Co 18h 27 Co 18h 4.42 .
19 Co 18h 28 Co 3b 8.62 .
19 Co 18h 29 Co 3b 8.25 .
19 Co 18h 30 Co 3b 8.25 .
19 Co 18h 31 Co 6c 6.21 .
19 Co 18h 32 Co 6c 2.47 .
19 Co 18h 33 Co 6c 10.17 .
19 Co 18h 34 Co 6c 4.67 .
19 Co 18h 35 Co 6c 3.95 .
19 Co 18h 36 Co 6c 4.67 .
20 Co 18h 21 Co 18h 2.48 .
20 Co 18h 22 Co 18h 2.54 .
20 Co 18h 23 Co 18h 6.29 .
20 Co 18h 24 Co 18h 2.42 .
20 Co 18h 25 Co 18h 5.07 .
20 Co 18h 26 Co 18h 4.42 .
20 Co 18h 27 Co 18h 4.42 .
20 Co 18h 28 Co 3b 8.25 .
20 Co 18h 29 Co 3b 8.62 .
20 Co 18h 30 Co 3b 8.25 .
20 Co 18h 31 Co 6c 6.21 .
20 Co 18h 32 Co 6c 2.47 .
20 Co 18h 33 Co 6c 10.17 .
20 Co 18h 34 Co 6c 3.95 .
20 Co 18h 35 Co 6c 4.67 .
20 Co 18h 36 Co 6c 4.67 .
21 Co 18h 22 Co 18h 2.54 .
21 Co 18h 23 Co 18h 6.29 .
21 Co 18h 24 Co 18h 2.42 .
21 Co 18h 25 Co 18h 4.42 .
21 Co 18h 26 Co 18h 4.42 .
21 Co 18h 27 Co 18h 5.07 .
21 Co 18h 28 Co 3b 8.25 .
21 Co 18h 29 Co 3b 8.25 .
21 Co 18h 30 Co 3b 8.62 .
21 Co 18h 31 Co 6c 6.21 .
21 Co 18h 32 Co 6c 2.47 .
21 Co 18h 33 Co 6c 10.17 .
21 Co 18h 34 Co 6c 4.67 .
21 Co 18h 35 Co 6c 4.67 .
21 Co 18h 36 Co 6c 3.95 .
22 Co 18h 23 Co 18h 4.03 .
22 Co 18h 24 Co 18h 4.03 .
22 Co 18h 25 Co 18h 2.54 .
22 Co 18h 26 Co 18h 2.54 .
22 Co 18h 27 Co 18h 2.54 .
22 Co 18h 28 Co 3b 10.51 .
22 Co 18h 29 Co 3b 10.51 .
22 Co 18h 30 Co 3b 10.51 .
22 Co 18h 31 Co 6c 8.62 .
22 Co 18h 32 Co 6c 5.01 .
22 Co 18h 33 Co 6c 12.49 .
22 Co 18h 34 Co 6c 6.21 .
22 Co 18h 35 Co 6c 6.21 .
22 Co 18h 36 Co 6c 6.21 .
23 Co 18h 24 Co 18h 8.06 .
23 Co 18h 25 Co 18h 2.42 .
23 Co 18h 26 Co 18h 2.42 .
23 Co 18h 27 Co 18h 2.42 .
23 Co 18h 28 Co 3b 10.44 .
23 Co 18h 29 Co 3b 10.44 .
23 Co 18h 30 Co 3b 10.44 .
23 Co 18h 31 Co 6c 12.49 .
23 Co 18h 32 Co 6c 8.62 .
23 Co 18h 33 Co 6c 8.69 .
23 Co 18h 34 Co 6c 10.17 .
23 Co 18h 35 Co 6c 10.17 .
23 Co 18h 36 Co 6c 10.17 .
24 Co 18h 25 Co 18h 6.29 .
24 Co 18h 26 Co 18h 6.29 .
24 Co 18h 27 Co 18h 6.29 .
24 Co 18h 28 Co 3b 6.67 .
24 Co 18h 29 Co 3b 6.67 .
24 Co 18h 30 Co 3b 6.67 .
24 Co 18h 31 Co 6c 5.01 .
24 Co 18h 32 Co 6c 2.88 .
24 Co 18h 33 Co 6c 8.62 .
24 Co 18h 34 Co 6c 2.47 .
24 Co 18h 35 Co 6c 2.47 .
24 Co 18h 36 Co 6c 2.47 .
25 Co 18h 26 Co 18h 2.48 .
25 Co 18h 27 Co 18h 2.48 .
25 Co 18h 28 Co 3b 12.16 .
25 Co 18h 29 Co 3b 12.41 .
25 Co 18h 30 Co 3b 12.16 .
25 Co 18h 31 Co 6c 10.51 .
25 Co 18h 32 Co 6c 6.67 .
25 Co 18h 33 Co 6c 10.44 .
25 Co 18h 34 Co 6c 8.62 .
25 Co 18h 35 Co 6c 8.25 .
25 Co 18h 36 Co 6c 8.25 .
26 Co 18h 27 Co 18h 2.48 .
26 Co 18h 28 Co 3b 12.41 .
26 Co 18h 29 Co 3b 12.16 .
26 Co 18h 30 Co 3b 12.16 .
26 Co 18h 31 Co 6c 10.51 .
26 Co 18h 32 Co 6c 6.67 .
26 Co 18h 33 Co 6c 10.44 .
26 Co 18h 34 Co 6c 8.25 .
26 Co 18h 35 Co 6c 8.62 .
26 Co 18h 36 Co 6c 8.25 .
27 Co 18h 28 Co 3b 12.16 .
27 Co 18h 29 Co 3b 12.16 .
27 Co 18h 30 Co 3b 12.41 .
27 Co 18h 31 Co 6c 10.51 .
27 Co 18h 32 Co 6c 6.67 .
27 Co 18h 33 Co 6c 10.44 .
27 Co 18h 34 Co 6c 8.25 .
27 Co 18h 35 Co 6c 8.25 .
27 Co 18h 36 Co 6c 8.62 .
28 Co 3b 29 Co 3b 2.48 .
28 Co 3b 30 Co 3b 2.48 .
28 Co 3b 31 Co 6c 2.54 .
28 Co 3b 32 Co 6c 6.29 .
28 Co 3b 33 Co 6c 2.42 .
28 Co 3b 34 Co 6c 4.42 .
28 Co 3b 35 Co 6c 5.07 .
28 Co 3b 36 Co 6c 4.42 .
29 Co 3b 30 Co 3b 2.48 .
29 Co 3b 31 Co 6c 2.54 .
29 Co 3b 32 Co 6c 6.29 .
29 Co 3b 33 Co 6c 2.42 .
29 Co 3b 34 Co 6c 5.07 .
29 Co 3b 35 Co 6c 4.42 .
29 Co 3b 36 Co 6c 4.42 .
30 Co 3b 31 Co 6c 2.54 .
30 Co 3b 32 Co 6c 6.29 .
30 Co 3b 33 Co 6c 2.42 .
30 Co 3b 34 Co 6c 4.42 .
30 Co 3b 35 Co 6c 4.42 .
30 Co 3b 36 Co 6c 5.07 .
31 Co 6c 32 Co 6c 4.03 .
31 Co 6c 33 Co 6c 4.03 .
31 Co 6c 34 Co 6c 2.54 .
31 Co 6c 35 Co 6c 2.54 .
31 Co 6c 36 Co 6c 2.54 .
32 Co 6c 33 Co 6c 8.06 .
32 Co 6c 34 Co 6c 2.42 .
32 Co 6c 35 Co 6c 2.42 .
32 Co 6c 36 Co 6c 2.42 .
33 Co 6c 34 Co 6c 6.29 .
33 Co 6c 35 Co 6c 6.29 .
33 Co 6c 36 Co 6c 6.29 .
34 Co 6c 35 Co 6c 2.48 .
34 Co 6c 36 Co 6c 2.48 .
35 Co 6c 36 Co 6c 2.48 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (14, 14, 2) 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-2588
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: