Material:

Y2Al3Co14

ID:

MMD-1799

Explore database:

Compounds with the same formula: Y2Al3Co14 (1 entry found)
Compounds with the same elements: Y-Al-Co (6 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Y2Al3Co14

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

6

Structure search

MP

Lattice parameters:

a (Å)

8.3659

b (Å)

8.3659

c (Å)

8.1733

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

495.398

Density (g/cm3)

7.266

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-206.7 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: Y2Al3Co14

1 entry found

Compounds with the same elements: Y-Al-Co

6 entries found

Binary compounds in Y-Al system

No entries found

Binary compounds in Y-Co system

18 entries found

Binary compounds in Al-Co system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

35.20 μB/cell

Averaged magnetic moment

0.93 μB/atom

Magnetic polarization, Js = μ0Ms

0.83 T (= 660.5 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 Y 2b 0.000000 0.000000 0.250000 -0.14 . .
2 Y 2b 0.000000 0.000000 0.750000 -0.14 . .
3 Y 2d 0.333333 0.666667 0.750000 -0.17 . .
4 Y 2d 0.666667 0.333333 0.250000 -0.17 . .
5 Al 6g 0.500000 0.500000 0.500000 -0.06 . .
6 Al 6g 0.500000 0.000000 0.500000 -0.06 . .
7 Al 6g 0.000000 0.500000 0.500000 -0.06 . .
8 Al 6g 0.500000 0.500000 0.000000 -0.06 . .
9 Al 6g 0.500000 0.000000 0.000000 -0.06 . .
10 Al 6g 0.000000 0.500000 0.000000 -0.06 . .
11 Co 4f 0.333333 0.666667 0.389658 1.44 . .
12 Co 4f 0.666667 0.333333 0.610342 1.44 . .
13 Co 4f 0.666667 0.333333 0.889658 1.44 . .
14 Co 4f 0.333333 0.666667 0.110342 1.44 . .
15 Co 12j 0.327006 0.370120 0.250000 1.36 . .
16 Co 12j 0.629880 0.956886 0.250000 1.36 . .
17 Co 12j 0.043114 0.672994 0.250000 1.36 . .
18 Co 12j 0.629880 0.672994 0.250000 1.36 . .
19 Co 12j 0.043114 0.370120 0.250000 1.36 . .
20 Co 12j 0.327006 0.956886 0.250000 1.36 . .
21 Co 12j 0.672994 0.629880 0.750000 1.36 . .
22 Co 12j 0.370120 0.043114 0.750000 1.36 . .
23 Co 12j 0.956886 0.327006 0.750000 1.36 . .
24 Co 12j 0.370120 0.327006 0.750000 1.36 . .
25 Co 12j 0.956886 0.629880 0.750000 1.36 . .
26 Co 12j 0.672994 0.043114 0.750000 1.36 . .
27 Co 12k 0.162497 0.837503 0.512898 1.39 . .
28 Co 12k 0.162497 0.324995 0.512898 1.39 . .
29 Co 12k 0.675005 0.837503 0.512898 1.39 . .
30 Co 12k 0.837503 0.162497 0.487102 1.39 . .
31 Co 12k 0.837503 0.675005 0.487102 1.39 . .
32 Co 12k 0.324995 0.162497 0.487102 1.39 . .
33 Co 12k 0.837503 0.162497 0.012898 1.39 . .
34 Co 12k 0.837503 0.675005 0.012898 1.39 . .
35 Co 12k 0.324995 0.162497 0.012898 1.39 . .
36 Co 12k 0.162497 0.837503 0.987102 1.39 . .
37 Co 12k 0.162497 0.324995 0.987102 1.39 . .
38 Co 12k 0.675005 0.837503 0.987102 1.39 . .
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 2b 2 Y 2b 4.09 .
1 Y 2b 3 Y 2d 6.33 .
1 Y 2b 4 Y 2d 4.83 .
1 Y 2b 5 Al 6g 4.66 .
1 Y 2b 6 Al 6g 4.66 .
1 Y 2b 7 Al 6g 4.66 .
1 Y 2b 8 Al 6g 4.66 .
1 Y 2b 9 Al 6g 4.66 .
1 Y 2b 10 Al 6g 4.66 .
1 Y 2b 11 Co 4f 4.96 .
1 Y 2b 12 Co 4f 5.66 .
1 Y 2b 13 Co 4f 5.66 .
1 Y 2b 14 Co 4f 4.96 .
1 Y 2b 15 Co 12j 2.93 .
1 Y 2b 16 Co 12j 2.93 .
1 Y 2b 17 Co 12j 2.93 .
1 Y 2b 18 Co 12j 2.93 .
1 Y 2b 19 Co 12j 2.93 .
1 Y 2b 20 Co 12j 2.93 .
1 Y 2b 21 Co 12j 5.03 .
1 Y 2b 22 Co 12j 5.03 .
1 Y 2b 23 Co 12j 5.03 .
1 Y 2b 24 Co 12j 5.03 .
1 Y 2b 25 Co 12j 5.03 .
1 Y 2b 26 Co 12j 5.03 .
1 Y 2b 27 Co 12k 3.19 .
1 Y 2b 28 Co 12k 3.19 .
1 Y 2b 29 Co 12k 3.19 .
1 Y 2b 30 Co 12k 3.05 .
1 Y 2b 31 Co 12k 3.05 .
1 Y 2b 32 Co 12k 3.05 .
1 Y 2b 33 Co 12k 3.05 .
1 Y 2b 34 Co 12k 3.05 .
1 Y 2b 35 Co 12k 3.05 .
1 Y 2b 36 Co 12k 3.19 .
1 Y 2b 37 Co 12k 3.19 .
1 Y 2b 38 Co 12k 3.19 .
2 Y 2b 3 Y 2d 4.83 .
2 Y 2b 4 Y 2d 6.33 .
2 Y 2b 5 Al 6g 4.66 .
2 Y 2b 6 Al 6g 4.66 .
2 Y 2b 7 Al 6g 4.66 .
2 Y 2b 8 Al 6g 4.66 .
2 Y 2b 9 Al 6g 4.66 .
2 Y 2b 10 Al 6g 4.66 .
2 Y 2b 11 Co 4f 5.66 .
2 Y 2b 12 Co 4f 4.96 .
2 Y 2b 13 Co 4f 4.96 .
2 Y 2b 14 Co 4f 5.66 .
2 Y 2b 15 Co 12j 5.03 .
2 Y 2b 16 Co 12j 5.03 .
2 Y 2b 17 Co 12j 5.03 .
2 Y 2b 18 Co 12j 5.03 .
2 Y 2b 19 Co 12j 5.03 .
2 Y 2b 20 Co 12j 5.03 .
2 Y 2b 21 Co 12j 2.93 .
2 Y 2b 22 Co 12j 2.93 .
2 Y 2b 23 Co 12j 2.93 .
2 Y 2b 24 Co 12j 2.93 .
2 Y 2b 25 Co 12j 2.93 .
2 Y 2b 26 Co 12j 2.93 .
2 Y 2b 27 Co 12k 3.05 .
2 Y 2b 28 Co 12k 3.05 .
2 Y 2b 29 Co 12k 3.05 .
2 Y 2b 30 Co 12k 3.19 .
2 Y 2b 31 Co 12k 3.19 .
2 Y 2b 32 Co 12k 3.19 .
2 Y 2b 33 Co 12k 3.19 .
2 Y 2b 34 Co 12k 3.19 .
2 Y 2b 35 Co 12k 3.19 .
2 Y 2b 36 Co 12k 3.05 .
2 Y 2b 37 Co 12k 3.05 .
2 Y 2b 38 Co 12k 3.05 .
3 Y 2d 4 Y 2d 6.33 .
3 Y 2d 5 Al 6g 3.16 .
3 Y 2d 6 Al 6g 3.16 .
3 Y 2d 7 Al 6g 3.16 .
3 Y 2d 8 Al 6g 3.16 .
3 Y 2d 9 Al 6g 3.16 .
3 Y 2d 10 Al 6g 3.16 .
3 Y 2d 11 Co 4f 2.95 .
3 Y 2d 12 Co 4f 4.96 .
3 Y 2d 13 Co 4f 4.96 .
3 Y 2d 14 Co 4f 2.95 .
3 Y 2d 15 Co 12j 4.77 .
3 Y 2d 16 Co 12j 4.77 .
3 Y 2d 17 Co 12j 4.77 .
3 Y 2d 18 Co 12j 4.77 .
3 Y 2d 19 Co 12j 4.77 .
3 Y 2d 20 Co 12j 4.77 .
3 Y 2d 21 Co 12j 3.01 .
3 Y 2d 22 Co 12j 3.01 .
3 Y 2d 23 Co 12j 3.01 .
3 Y 2d 24 Co 12j 3.01 .
3 Y 2d 25 Co 12j 3.01 .
3 Y 2d 26 Co 12j 3.01 .
3 Y 2d 27 Co 12k 3.14 .
3 Y 2d 28 Co 12k 3.14 .
3 Y 2d 29 Co 12k 3.14 .
3 Y 2d 30 Co 12k 4.70 .
3 Y 2d 31 Co 12k 4.70 .
3 Y 2d 32 Co 12k 4.70 .
3 Y 2d 33 Co 12k 4.70 .
3 Y 2d 34 Co 12k 4.70 .
3 Y 2d 35 Co 12k 4.70 .
3 Y 2d 36 Co 12k 3.14 .
3 Y 2d 37 Co 12k 3.14 .
3 Y 2d 38 Co 12k 3.14 .
4 Y 2d 5 Al 6g 3.16 .
4 Y 2d 6 Al 6g 3.16 .
4 Y 2d 7 Al 6g 3.16 .
4 Y 2d 8 Al 6g 3.16 .
4 Y 2d 9 Al 6g 3.16 .
4 Y 2d 10 Al 6g 3.16 .
4 Y 2d 11 Co 4f 4.96 .
4 Y 2d 12 Co 4f 2.95 .
4 Y 2d 13 Co 4f 2.95 .
4 Y 2d 14 Co 4f 4.96 .
4 Y 2d 15 Co 12j 3.01 .
4 Y 2d 16 Co 12j 3.01 .
4 Y 2d 17 Co 12j 3.01 .
4 Y 2d 18 Co 12j 3.01 .
4 Y 2d 19 Co 12j 3.01 .
4 Y 2d 20 Co 12j 3.01 .
4 Y 2d 21 Co 12j 4.77 .
4 Y 2d 22 Co 12j 4.77 .
4 Y 2d 23 Co 12j 4.77 .
4 Y 2d 24 Co 12j 4.77 .
4 Y 2d 25 Co 12j 4.77 .
4 Y 2d 26 Co 12j 4.77 .
4 Y 2d 27 Co 12k 4.70 .
4 Y 2d 28 Co 12k 4.70 .
4 Y 2d 29 Co 12k 4.70 .
4 Y 2d 30 Co 12k 3.14 .
4 Y 2d 31 Co 12k 3.14 .
4 Y 2d 32 Co 12k 3.14 .
4 Y 2d 33 Co 12k 3.14 .
4 Y 2d 34 Co 12k 3.14 .
4 Y 2d 35 Co 12k 3.14 .
4 Y 2d 36 Co 12k 4.70 .
4 Y 2d 37 Co 12k 4.70 .
4 Y 2d 38 Co 12k 4.70 .
5 Al 6g 6 Al 6g 4.18 .
5 Al 6g 7 Al 6g 4.18 .
5 Al 6g 8 Al 6g 4.09 .
5 Al 6g 9 Al 6g 5.85 .
5 Al 6g 10 Al 6g 5.85 .
5 Al 6g 11 Co 4f 2.58 .
5 Al 6g 12 Co 4f 2.58 .
5 Al 6g 13 Co 4f 4.00 .
5 Al 6g 14 Co 4f 4.00 .
5 Al 6g 15 Co 12j 2.42 .
5 Al 6g 16 Co 12j 3.98 .
5 Al 6g 17 Co 12j 4.51 .
5 Al 6g 18 Co 12j 2.42 .
5 Al 6g 19 Co 12j 3.98 .
5 Al 6g 20 Co 12j 4.51 .
5 Al 6g 21 Co 12j 2.42 .
5 Al 6g 22 Co 12j 3.98 .
5 Al 6g 23 Co 12j 4.51 .
5 Al 6g 24 Co 12j 2.42 .
5 Al 6g 25 Co 12j 3.98 .
5 Al 6g 26 Co 12j 4.51 .
5 Al 6g 27 Co 12k 4.80 .
5 Al 6g 28 Co 12k 2.45 .
5 Al 6g 29 Co 12k 2.45 .
5 Al 6g 30 Co 12k 4.80 .
5 Al 6g 31 Co 12k 2.45 .
5 Al 6g 32 Co 12k 2.45 .
5 Al 6g 33 Co 12k 6.24 .
5 Al 6g 34 Co 12k 4.67 .
5 Al 6g 35 Co 12k 4.67 .
5 Al 6g 36 Co 12k 6.24 .
5 Al 6g 37 Co 12k 4.67 .
5 Al 6g 38 Co 12k 4.67 .
6 Al 6g 7 Al 6g 4.18 .
6 Al 6g 8 Al 6g 5.85 .
6 Al 6g 9 Al 6g 4.09 .
6 Al 6g 10 Al 6g 5.85 .
6 Al 6g 11 Co 4f 2.58 .
6 Al 6g 12 Co 4f 2.58 .
6 Al 6g 13 Co 4f 4.00 .
6 Al 6g 14 Co 4f 4.00 .
6 Al 6g 15 Co 12j 4.51 .
6 Al 6g 16 Co 12j 2.42 .
6 Al 6g 17 Co 12j 3.98 .
6 Al 6g 18 Co 12j 3.98 .
6 Al 6g 19 Co 12j 4.51 .
6 Al 6g 20 Co 12j 2.42 .
6 Al 6g 21 Co 12j 4.51 .
6 Al 6g 22 Co 12j 2.42 .
6 Al 6g 23 Co 12j 3.98 .
6 Al 6g 24 Co 12j 3.98 .
6 Al 6g 25 Co 12j 4.51 .
6 Al 6g 26 Co 12j 2.42 .
6 Al 6g 27 Co 12k 2.45 .
6 Al 6g 28 Co 12k 4.80 .
6 Al 6g 29 Co 12k 2.45 .
6 Al 6g 30 Co 12k 2.45 .
6 Al 6g 31 Co 12k 4.80 .
6 Al 6g 32 Co 12k 2.45 .
6 Al 6g 33 Co 12k 4.67 .
6 Al 6g 34 Co 12k 6.24 .
6 Al 6g 35 Co 12k 4.67 .
6 Al 6g 36 Co 12k 4.67 .
6 Al 6g 37 Co 12k 6.24 .
6 Al 6g 38 Co 12k 4.67 .
7 Al 6g 8 Al 6g 5.85 .
7 Al 6g 9 Al 6g 5.85 .
7 Al 6g 10 Al 6g 4.09 .
7 Al 6g 11 Co 4f 2.58 .
7 Al 6g 12 Co 4f 2.58 .
7 Al 6g 13 Co 4f 4.00 .
7 Al 6g 14 Co 4f 4.00 .
7 Al 6g 15 Co 12j 3.98 .
7 Al 6g 16 Co 12j 4.51 .
7 Al 6g 17 Co 12j 2.42 .
7 Al 6g 18 Co 12j 4.51 .
7 Al 6g 19 Co 12j 2.42 .
7 Al 6g 20 Co 12j 3.98 .
7 Al 6g 21 Co 12j 3.98 .
7 Al 6g 22 Co 12j 4.51 .
7 Al 6g 23 Co 12j 2.42 .
7 Al 6g 24 Co 12j 4.51 .
7 Al 6g 25 Co 12j 2.42 .
7 Al 6g 26 Co 12j 3.98 .
7 Al 6g 27 Co 12k 2.45 .
7 Al 6g 28 Co 12k 2.45 .
7 Al 6g 29 Co 12k 4.80 .
7 Al 6g 30 Co 12k 2.45 .
7 Al 6g 31 Co 12k 2.45 .
7 Al 6g 32 Co 12k 4.80 .
7 Al 6g 33 Co 12k 4.67 .
7 Al 6g 34 Co 12k 4.67 .
7 Al 6g 35 Co 12k 6.24 .
7 Al 6g 36 Co 12k 4.67 .
7 Al 6g 37 Co 12k 4.67 .
7 Al 6g 38 Co 12k 6.24 .
8 Al 6g 9 Al 6g 4.18 .
8 Al 6g 10 Al 6g 4.18 .
8 Al 6g 11 Co 4f 4.00 .
8 Al 6g 12 Co 4f 4.00 .
8 Al 6g 13 Co 4f 2.58 .
8 Al 6g 14 Co 4f 2.58 .
8 Al 6g 15 Co 12j 2.42 .
8 Al 6g 16 Co 12j 3.98 .
8 Al 6g 17 Co 12j 4.51 .
8 Al 6g 18 Co 12j 2.42 .
8 Al 6g 19 Co 12j 3.98 .
8 Al 6g 20 Co 12j 4.51 .
8 Al 6g 21 Co 12j 2.42 .
8 Al 6g 22 Co 12j 3.98 .
8 Al 6g 23 Co 12j 4.51 .
8 Al 6g 24 Co 12j 2.42 .
8 Al 6g 25 Co 12j 3.98 .
8 Al 6g 26 Co 12j 4.51 .
8 Al 6g 27 Co 12k 6.24 .
8 Al 6g 28 Co 12k 4.67 .
8 Al 6g 29 Co 12k 4.67 .
8 Al 6g 30 Co 12k 6.24 .
8 Al 6g 31 Co 12k 4.67 .
8 Al 6g 32 Co 12k 4.67 .
8 Al 6g 33 Co 12k 4.80 .
8 Al 6g 34 Co 12k 2.45 .
8 Al 6g 35 Co 12k 2.45 .
8 Al 6g 36 Co 12k 4.80 .
8 Al 6g 37 Co 12k 2.45 .
8 Al 6g 38 Co 12k 2.45 .
9 Al 6g 10 Al 6g 4.18 .
9 Al 6g 11 Co 4f 4.00 .
9 Al 6g 12 Co 4f 4.00 .
9 Al 6g 13 Co 4f 2.58 .
9 Al 6g 14 Co 4f 2.58 .
9 Al 6g 15 Co 12j 4.51 .
9 Al 6g 16 Co 12j 2.42 .
9 Al 6g 17 Co 12j 3.98 .
9 Al 6g 18 Co 12j 3.98 .
9 Al 6g 19 Co 12j 4.51 .
9 Al 6g 20 Co 12j 2.42 .
9 Al 6g 21 Co 12j 4.51 .
9 Al 6g 22 Co 12j 2.42 .
9 Al 6g 23 Co 12j 3.98 .
9 Al 6g 24 Co 12j 3.98 .
9 Al 6g 25 Co 12j 4.51 .
9 Al 6g 26 Co 12j 2.42 .
9 Al 6g 27 Co 12k 4.67 .
9 Al 6g 28 Co 12k 6.24 .
9 Al 6g 29 Co 12k 4.67 .
9 Al 6g 30 Co 12k 4.67 .
9 Al 6g 31 Co 12k 6.24 .
9 Al 6g 32 Co 12k 4.67 .
9 Al 6g 33 Co 12k 2.45 .
9 Al 6g 34 Co 12k 4.80 .
9 Al 6g 35 Co 12k 2.45 .
9 Al 6g 36 Co 12k 2.45 .
9 Al 6g 37 Co 12k 4.80 .
9 Al 6g 38 Co 12k 2.45 .
10 Al 6g 11 Co 4f 4.00 .
10 Al 6g 12 Co 4f 4.00 .
10 Al 6g 13 Co 4f 2.58 .
10 Al 6g 14 Co 4f 2.58 .
10 Al 6g 15 Co 12j 3.98 .
10 Al 6g 16 Co 12j 4.51 .
10 Al 6g 17 Co 12j 2.42 .
10 Al 6g 18 Co 12j 4.51 .
10 Al 6g 19 Co 12j 2.42 .
10 Al 6g 20 Co 12j 3.98 .
10 Al 6g 21 Co 12j 3.98 .
10 Al 6g 22 Co 12j 4.51 .
10 Al 6g 23 Co 12j 2.42 .
10 Al 6g 24 Co 12j 4.51 .
10 Al 6g 25 Co 12j 2.42 .
10 Al 6g 26 Co 12j 3.98 .
10 Al 6g 27 Co 12k 4.67 .
10 Al 6g 28 Co 12k 4.67 .
10 Al 6g 29 Co 12k 6.24 .
10 Al 6g 30 Co 12k 4.67 .
10 Al 6g 31 Co 12k 4.67 .
10 Al 6g 32 Co 12k 6.24 .
10 Al 6g 33 Co 12k 2.45 .
10 Al 6g 34 Co 12k 2.45 .
10 Al 6g 35 Co 12k 4.80 .
10 Al 6g 36 Co 12k 2.45 .
10 Al 6g 37 Co 12k 2.45 .
10 Al 6g 38 Co 12k 4.80 .
11 Co 4f 12 Co 4f 5.16 .
11 Co 4f 13 Co 4f 6.33 .
11 Co 4f 14 Co 4f 2.28 .
11 Co 4f 15 Co 12j 2.71 .
11 Co 4f 16 Co 12j 2.71 .
11 Co 4f 17 Co 12j 2.71 .
11 Co 4f 18 Co 12j 2.71 .
11 Co 4f 19 Co 12j 2.71 .
11 Co 4f 20 Co 12j 2.71 .
11 Co 4f 21 Co 12j 4.21 .
11 Co 4f 22 Co 12j 4.21 .
11 Co 4f 23 Co 12j 4.21 .
11 Co 4f 24 Co 12j 4.21 .
11 Co 4f 25 Co 12j 4.21 .
11 Co 4f 26 Co 12j 4.21 .
11 Co 4f 27 Co 12k 2.67 .
11 Co 4f 28 Co 12k 2.67 .
11 Co 4f 29 Co 12k 2.67 .
11 Co 4f 30 Co 12k 4.26 .
11 Co 4f 31 Co 12k 4.26 .
11 Co 4f 32 Co 12k 4.26 .
11 Co 4f 33 Co 12k 5.19 .
11 Co 4f 34 Co 12k 5.19 .
11 Co 4f 35 Co 12k 5.19 .
11 Co 4f 36 Co 12k 4.12 .
11 Co 4f 37 Co 12k 4.12 .
11 Co 4f 38 Co 12k 4.12 .
12 Co 4f 13 Co 4f 2.28 .
12 Co 4f 14 Co 4f 6.33 .
12 Co 4f 15 Co 12j 4.21 .
12 Co 4f 16 Co 12j 4.21 .
12 Co 4f 17 Co 12j 4.21 .
12 Co 4f 18 Co 12j 4.21 .
12 Co 4f 19 Co 12j 4.21 .
12 Co 4f 20 Co 12j 4.21 .
12 Co 4f 21 Co 12j 2.71 .
12 Co 4f 22 Co 12j 2.71 .
12 Co 4f 23 Co 12j 2.71 .
12 Co 4f 24 Co 12j 2.71 .
12 Co 4f 25 Co 12j 2.71 .
12 Co 4f 26 Co 12j 2.71 .
12 Co 4f 27 Co 12k 4.26 .
12 Co 4f 28 Co 12k 4.26 .
12 Co 4f 29 Co 12k 4.26 .
12 Co 4f 30 Co 12k 2.67 .
12 Co 4f 31 Co 12k 2.67 .
12 Co 4f 32 Co 12k 2.67 .
12 Co 4f 33 Co 12k 4.12 .
12 Co 4f 34 Co 12k 4.12 .
12 Co 4f 35 Co 12k 4.12 .
12 Co 4f 36 Co 12k 5.19 .
12 Co 4f 37 Co 12k 5.19 .
12 Co 4f 38 Co 12k 5.19 .
13 Co 4f 14 Co 4f 5.16 .
13 Co 4f 15 Co 12j 4.21 .
13 Co 4f 16 Co 12j 4.21 .
13 Co 4f 17 Co 12j 4.21 .
13 Co 4f 18 Co 12j 4.21 .
13 Co 4f 19 Co 12j 4.21 .
13 Co 4f 20 Co 12j 4.21 .
13 Co 4f 21 Co 12j 2.71 .
13 Co 4f 22 Co 12j 2.71 .
13 Co 4f 23 Co 12j 2.71 .
13 Co 4f 24 Co 12j 2.71 .
13 Co 4f 25 Co 12j 2.71 .
13 Co 4f 26 Co 12j 2.71 .
13 Co 4f 27 Co 12k 5.19 .
13 Co 4f 28 Co 12k 5.19 .
13 Co 4f 29 Co 12k 5.19 .
13 Co 4f 30 Co 12k 4.12 .
13 Co 4f 31 Co 12k 4.12 .
13 Co 4f 32 Co 12k 4.12 .
13 Co 4f 33 Co 12k 2.67 .
13 Co 4f 34 Co 12k 2.67 .
13 Co 4f 35 Co 12k 2.67 .
13 Co 4f 36 Co 12k 4.26 .
13 Co 4f 37 Co 12k 4.26 .
13 Co 4f 38 Co 12k 4.26 .
14 Co 4f 15 Co 12j 2.71 .
14 Co 4f 16 Co 12j 2.71 .
14 Co 4f 17 Co 12j 2.71 .
14 Co 4f 18 Co 12j 2.71 .
14 Co 4f 19 Co 12j 2.71 .
14 Co 4f 20 Co 12j 2.71 .
14 Co 4f 21 Co 12j 4.21 .
14 Co 4f 22 Co 12j 4.21 .
14 Co 4f 23 Co 12j 4.21 .
14 Co 4f 24 Co 12j 4.21 .
14 Co 4f 25 Co 12j 4.21 .
14 Co 4f 26 Co 12j 4.21 .
14 Co 4f 27 Co 12k 4.12 .
14 Co 4f 28 Co 12k 4.12 .
14 Co 4f 29 Co 12k 4.12 .
14 Co 4f 30 Co 12k 5.19 .
14 Co 4f 31 Co 12k 5.19 .
14 Co 4f 32 Co 12k 5.19 .
14 Co 4f 33 Co 12k 4.26 .
14 Co 4f 34 Co 12k 4.26 .
14 Co 4f 35 Co 12k 4.26 .
14 Co 4f 36 Co 12k 2.67 .
14 Co 4f 37 Co 12k 2.67 .
14 Co 4f 38 Co 12k 2.67 .
15 Co 12j 16 Co 12j 4.25 .
15 Co 12j 17 Co 12j 4.25 .
15 Co 12j 18 Co 12j 2.53 .
15 Co 12j 19 Co 12j 2.38 .
15 Co 12j 20 Co 12j 3.46 .
15 Co 12j 21 Co 12j 4.85 .
15 Co 12j 22 Co 12j 5.03 .
15 Co 12j 23 Co 12j 5.03 .
15 Co 12j 24 Co 12j 4.13 .
15 Co 12j 25 Co 12j 6.14 .
15 Co 12j 26 Co 12j 6.26 .
15 Co 12j 27 Co 12k 4.50 .
15 Co 12j 28 Co 12k 2.48 .
15 Co 12j 29 Co 12k 4.12 .
15 Co 12j 30 Co 12k 4.05 .
15 Co 12j 31 Co 12k 4.20 .
15 Co 12j 32 Co 12k 2.60 .
15 Co 12j 33 Co 12k 4.05 .
15 Co 12j 34 Co 12k 4.20 .
15 Co 12j 35 Co 12k 2.60 .
15 Co 12j 36 Co 12k 4.50 .
15 Co 12j 37 Co 12k 2.48 .
15 Co 12j 38 Co 12k 4.12 .
16 Co 12j 17 Co 12j 4.25 .
16 Co 12j 18 Co 12j 2.38 .
16 Co 12j 19 Co 12j 3.46 .
16 Co 12j 20 Co 12j 2.53 .
16 Co 12j 21 Co 12j 5.03 .
16 Co 12j 22 Co 12j 4.85 .
16 Co 12j 23 Co 12j 5.03 .
16 Co 12j 24 Co 12j 6.14 .
16 Co 12j 25 Co 12j 6.26 .
16 Co 12j 26 Co 12j 4.13 .
16 Co 12j 27 Co 12k 4.12 .
16 Co 12j 28 Co 12k 4.50 .
16 Co 12j 29 Co 12k 2.48 .
16 Co 12j 30 Co 12k 2.60 .
16 Co 12j 31 Co 12k 4.05 .
16 Co 12j 32 Co 12k 4.20 .
16 Co 12j 33 Co 12k 2.60 .
16 Co 12j 34 Co 12k 4.05 .
16 Co 12j 35 Co 12k 4.20 .
16 Co 12j 36 Co 12k 4.12 .
16 Co 12j 37 Co 12k 4.50 .
16 Co 12j 38 Co 12k 2.48 .
17 Co 12j 18 Co 12j 3.46 .
17 Co 12j 19 Co 12j 2.53 .
17 Co 12j 20 Co 12j 2.38 .
17 Co 12j 21 Co 12j 5.03 .
17 Co 12j 22 Co 12j 5.03 .
17 Co 12j 23 Co 12j 4.85 .
17 Co 12j 24 Co 12j 6.26 .
17 Co 12j 25 Co 12j 4.13 .
17 Co 12j 26 Co 12j 6.14 .
17 Co 12j 27 Co 12k 2.48 .
17 Co 12j 28 Co 12k 4.12 .
17 Co 12j 29 Co 12k 4.50 .
17 Co 12j 30 Co 12k 4.20 .
17 Co 12j 31 Co 12k 2.60 .
17 Co 12j 32 Co 12k 4.05 .
17 Co 12j 33 Co 12k 4.20 .
17 Co 12j 34 Co 12k 2.60 .
17 Co 12j 35 Co 12k 4.05 .
17 Co 12j 36 Co 12k 2.48 .
17 Co 12j 37 Co 12k 4.12 .
17 Co 12j 38 Co 12k 4.50 .
18 Co 12j 19 Co 12j 4.25 .
18 Co 12j 20 Co 12j 4.25 .
18 Co 12j 21 Co 12j 4.13 .
18 Co 12j 22 Co 12j 6.14 .
18 Co 12j 23 Co 12j 6.26 .
18 Co 12j 24 Co 12j 4.85 .
18 Co 12j 25 Co 12j 5.03 .
18 Co 12j 26 Co 12j 5.03 .
18 Co 12j 27 Co 12k 4.50 .
18 Co 12j 28 Co 12k 4.12 .
18 Co 12j 29 Co 12k 2.48 .
18 Co 12j 30 Co 12k 4.05 .
18 Co 12j 31 Co 12k 2.60 .
18 Co 12j 32 Co 12k 4.20 .
18 Co 12j 33 Co 12k 4.05 .
18 Co 12j 34 Co 12k 2.60 .
18 Co 12j 35 Co 12k 4.20 .
18 Co 12j 36 Co 12k 4.50 .
18 Co 12j 37 Co 12k 4.12 .
18 Co 12j 38 Co 12k 2.48 .
19 Co 12j 20 Co 12j 4.25 .
19 Co 12j 21 Co 12j 6.14 .
19 Co 12j 22 Co 12j 6.26 .
19 Co 12j 23 Co 12j 4.13 .
19 Co 12j 24 Co 12j 5.03 .
19 Co 12j 25 Co 12j 4.85 .
19 Co 12j 26 Co 12j 5.03 .
19 Co 12j 27 Co 12k 4.12 .
19 Co 12j 28 Co 12k 2.48 .
19 Co 12j 29 Co 12k 4.50 .
19 Co 12j 30 Co 12k 2.60 .
19 Co 12j 31 Co 12k 4.20 .
19 Co 12j 32 Co 12k 4.05 .
19 Co 12j 33 Co 12k 2.60 .
19 Co 12j 34 Co 12k 4.20 .
19 Co 12j 35 Co 12k 4.05 .
19 Co 12j 36 Co 12k 4.12 .
19 Co 12j 37 Co 12k 2.48 .
19 Co 12j 38 Co 12k 4.50 .
20 Co 12j 21 Co 12j 6.26 .
20 Co 12j 22 Co 12j 4.13 .
20 Co 12j 23 Co 12j 6.14 .
20 Co 12j 24 Co 12j 5.03 .
20 Co 12j 25 Co 12j 5.03 .
20 Co 12j 26 Co 12j 4.85 .
20 Co 12j 27 Co 12k 2.48 .
20 Co 12j 28 Co 12k 4.50 .
20 Co 12j 29 Co 12k 4.12 .
20 Co 12j 30 Co 12k 4.20 .
20 Co 12j 31 Co 12k 4.05 .
20 Co 12j 32 Co 12k 2.60 .
20 Co 12j 33 Co 12k 4.20 .
20 Co 12j 34 Co 12k 4.05 .
20 Co 12j 35 Co 12k 2.60 .
20 Co 12j 36 Co 12k 2.48 .
20 Co 12j 37 Co 12k 4.50 .
20 Co 12j 38 Co 12k 4.12 .
21 Co 12j 22 Co 12j 4.25 .
21 Co 12j 23 Co 12j 4.25 .
21 Co 12j 24 Co 12j 2.53 .
21 Co 12j 25 Co 12j 2.38 .
21 Co 12j 26 Co 12j 3.46 .
21 Co 12j 27 Co 12k 4.05 .
21 Co 12j 28 Co 12k 4.20 .
21 Co 12j 29 Co 12k 2.60 .
21 Co 12j 30 Co 12k 4.50 .
21 Co 12j 31 Co 12k 2.48 .
21 Co 12j 32 Co 12k 4.12 .
21 Co 12j 33 Co 12k 4.50 .
21 Co 12j 34 Co 12k 2.48 .
21 Co 12j 35 Co 12k 4.12 .
21 Co 12j 36 Co 12k 4.05 .
21 Co 12j 37 Co 12k 4.20 .
21 Co 12j 38 Co 12k 2.60 .
22 Co 12j 23 Co 12j 4.25 .
22 Co 12j 24 Co 12j 2.38 .
22 Co 12j 25 Co 12j 3.46 .
22 Co 12j 26 Co 12j 2.53 .
22 Co 12j 27 Co 12k 2.60 .
22 Co 12j 28 Co 12k 4.05 .
22 Co 12j 29 Co 12k 4.20 .
22 Co 12j 30 Co 12k 4.12 .
22 Co 12j 31 Co 12k 4.50 .
22 Co 12j 32 Co 12k 2.48 .
22 Co 12j 33 Co 12k 4.12 .
22 Co 12j 34 Co 12k 4.50 .
22 Co 12j 35 Co 12k 2.48 .
22 Co 12j 36 Co 12k 2.60 .
22 Co 12j 37 Co 12k 4.05 .
22 Co 12j 38 Co 12k 4.20 .
23 Co 12j 24 Co 12j 3.46 .
23 Co 12j 25 Co 12j 2.53 .
23 Co 12j 26 Co 12j 2.38 .
23 Co 12j 27 Co 12k 4.20 .
23 Co 12j 28 Co 12k 2.60 .
23 Co 12j 29 Co 12k 4.05 .
23 Co 12j 30 Co 12k 2.48 .
23 Co 12j 31 Co 12k 4.12 .
23 Co 12j 32 Co 12k 4.50 .
23 Co 12j 33 Co 12k 2.48 .
23 Co 12j 34 Co 12k 4.12 .
23 Co 12j 35 Co 12k 4.50 .
23 Co 12j 36 Co 12k 4.20 .
23 Co 12j 37 Co 12k 2.60 .
23 Co 12j 38 Co 12k 4.05 .
24 Co 12j 25 Co 12j 4.25 .
24 Co 12j 26 Co 12j 4.25 .
24 Co 12j 27 Co 12k 4.05 .
24 Co 12j 28 Co 12k 2.60 .
24 Co 12j 29 Co 12k 4.20 .
24 Co 12j 30 Co 12k 4.50 .
24 Co 12j 31 Co 12k 4.12 .
24 Co 12j 32 Co 12k 2.48 .
24 Co 12j 33 Co 12k 4.50 .
24 Co 12j 34 Co 12k 4.12 .
24 Co 12j 35 Co 12k 2.48 .
24 Co 12j 36 Co 12k 4.05 .
24 Co 12j 37 Co 12k 2.60 .
24 Co 12j 38 Co 12k 4.20 .
25 Co 12j 26 Co 12j 4.25 .
25 Co 12j 27 Co 12k 2.60 .
25 Co 12j 28 Co 12k 4.20 .
25 Co 12j 29 Co 12k 4.05 .
25 Co 12j 30 Co 12k 4.12 .
25 Co 12j 31 Co 12k 2.48 .
25 Co 12j 32 Co 12k 4.50 .
25 Co 12j 33 Co 12k 4.12 .
25 Co 12j 34 Co 12k 2.48 .
25 Co 12j 35 Co 12k 4.50 .
25 Co 12j 36 Co 12k 2.60 .
25 Co 12j 37 Co 12k 4.20 .
25 Co 12j 38 Co 12k 4.05 .
26 Co 12j 27 Co 12k 4.20 .
26 Co 12j 28 Co 12k 4.05 .
26 Co 12j 29 Co 12k 2.60 .
26 Co 12j 30 Co 12k 2.48 .
26 Co 12j 31 Co 12k 4.50 .
26 Co 12j 32 Co 12k 4.12 .
26 Co 12j 33 Co 12k 2.48 .
26 Co 12j 34 Co 12k 4.50 .
26 Co 12j 35 Co 12k 4.12 .
26 Co 12j 36 Co 12k 4.20 .
26 Co 12j 37 Co 12k 4.05 .
26 Co 12j 38 Co 12k 2.60 .
27 Co 12k 28 Co 12k 4.08 .
27 Co 12k 29 Co 12k 4.08 .
27 Co 12k 30 Co 12k 4.71 .
27 Co 12k 31 Co 12k 2.36 .
27 Co 12k 32 Co 12k 2.36 .
27 Co 12k 33 Co 12k 6.24 .
27 Co 12k 34 Co 12k 4.72 .
27 Co 12k 35 Co 12k 4.72 .
27 Co 12k 36 Co 12k 3.88 .
27 Co 12k 37 Co 12k 5.63 .
27 Co 12k 38 Co 12k 5.63 .
28 Co 12k 29 Co 12k 4.08 .
28 Co 12k 30 Co 12k 2.36 .
28 Co 12k 31 Co 12k 4.71 .
28 Co 12k 32 Co 12k 2.36 .
28 Co 12k 33 Co 12k 4.72 .
28 Co 12k 34 Co 12k 6.24 .
28 Co 12k 35 Co 12k 4.72 .
28 Co 12k 36 Co 12k 5.63 .
28 Co 12k 37 Co 12k 3.88 .
28 Co 12k 38 Co 12k 5.63 .
29 Co 12k 30 Co 12k 2.36 .
29 Co 12k 31 Co 12k 2.36 .
29 Co 12k 32 Co 12k 4.71 .
29 Co 12k 33 Co 12k 4.72 .
29 Co 12k 34 Co 12k 4.72 .
29 Co 12k 35 Co 12k 6.24 .
29 Co 12k 36 Co 12k 5.63 .
29 Co 12k 37 Co 12k 5.63 .
29 Co 12k 38 Co 12k 3.88 .
30 Co 12k 31 Co 12k 4.08 .
30 Co 12k 32 Co 12k 4.08 .
30 Co 12k 33 Co 12k 3.88 .
30 Co 12k 34 Co 12k 5.63 .
30 Co 12k 35 Co 12k 5.63 .
30 Co 12k 36 Co 12k 6.24 .
30 Co 12k 37 Co 12k 4.72 .
30 Co 12k 38 Co 12k 4.72 .
31 Co 12k 32 Co 12k 4.08 .
31 Co 12k 33 Co 12k 5.63 .
31 Co 12k 34 Co 12k 3.88 .
31 Co 12k 35 Co 12k 5.63 .
31 Co 12k 36 Co 12k 4.72 .
31 Co 12k 37 Co 12k 6.24 .
31 Co 12k 38 Co 12k 4.72 .
32 Co 12k 33 Co 12k 5.63 .
32 Co 12k 34 Co 12k 5.63 .
32 Co 12k 35 Co 12k 3.88 .
32 Co 12k 36 Co 12k 4.72 .
32 Co 12k 37 Co 12k 4.72 .
32 Co 12k 38 Co 12k 6.24 .
33 Co 12k 34 Co 12k 4.08 .
33 Co 12k 35 Co 12k 4.08 .
33 Co 12k 36 Co 12k 4.71 .
33 Co 12k 37 Co 12k 2.36 .
33 Co 12k 38 Co 12k 2.36 .
34 Co 12k 35 Co 12k 4.08 .
34 Co 12k 36 Co 12k 2.36 .
34 Co 12k 37 Co 12k 4.71 .
34 Co 12k 38 Co 12k 2.36 .
35 Co 12k 36 Co 12k 2.36 .
35 Co 12k 37 Co 12k 2.36 .
35 Co 12k 38 Co 12k 4.71 .
36 Co 12k 37 Co 12k 4.08 .
36 Co 12k 38 Co 12k 4.08 .
37 Co 12k 38 Co 12k 4.08 .
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) = (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-1204905
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: