Material:

ZrCo7

ID:

MMD-510

Explore database:

Compounds with the same formula: ZrCo7 (6 entries found)
Compounds with the same elements: Zr-Co (42 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

ZrCo7

The number of formula units per unit cell

4

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

6

Structure search

AGA search

Lattice parameters:

a (Å)

10.2411

b (Å)

8.4168

c (Å)

4.6430

α (deg.)

90.000

β (deg.)

76.378

γ (deg.)

90.000

Volume (Å3)

388.953

Density (g/cm3)

8.603

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-72.5 meV/atom

Formation energy above hull

70.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZrCo7

6 entries found

Compounds with the same elements: Zr-Co

42 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

39.98 μB/cell

Averaged magnetic moment

1.25 μB/atom

Magnetic polarization, Js = μ0Ms

1.20 T (= 954.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.94 MJ/m3 (= -2.29 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.42 MJ/m3 (= -3.44 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.47 MJ/m3 (= -1.15 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.91

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4i 0.057460 0.000000 0.245620 1.59 . .
2 Co 4i 0.942540 0.000000 0.754380 1.59 . .
3 Co 4i 0.557460 0.500000 0.245620 1.59 . .
4 Co 4i 0.442540 0.500000 0.754380 1.59 . .
5 Co 8j 0.700980 0.141340 0.884110 1.55 . .
6 Co 8j 0.299020 0.858660 0.115890 1.55 . .
7 Co 8j 0.299020 0.141340 0.115890 1.55 . .
8 Co 8j 0.700980 0.858660 0.884110 1.55 . .
9 Co 8j 0.200980 0.641340 0.884110 1.55 . .
10 Co 8j 0.799020 0.358660 0.115890 1.55 . .
11 Co 8j 0.799020 0.641340 0.115890 1.55 . .
12 Co 8j 0.200980 0.358660 0.884110 1.55 . .
13 Co 4g 0.000000 0.226950 0.000000 1.61 . .
14 Co 4g 0.000000 0.773050 0.000000 1.61 . .
15 Co 4g 0.500000 0.726950 0.000000 1.61 . .
16 Co 4g 0.500000 0.273050 0.000000 1.61 . .
17 Co 4i 0.500370 0.000000 0.749510 1.65 . .
18 Co 4i 0.499630 0.000000 0.250490 1.65 . .
19 Co 4i 0.000370 0.500000 0.749510 1.65 . .
20 Co 4i 0.999630 0.500000 0.250490 1.65 . .
21 Co 8j 0.384140 0.238060 0.554600 1.45 . .
22 Co 8j 0.615860 0.761940 0.445400 1.45 . .
23 Co 8j 0.615860 0.238060 0.445400 1.45 . .
24 Co 8j 0.384140 0.761940 0.554600 1.45 . .
25 Co 8j 0.884140 0.738060 0.554600 1.45 . .
26 Co 8j 0.115860 0.261940 0.445400 1.45 . .
27 Co 8j 0.115860 0.738060 0.445400 1.45 . .
28 Co 8j 0.884140 0.261940 0.554600 1.45 . .
29 Zr 4i 0.214840 0.000000 0.673570 -0.24 . .
30 Zr 4i 0.785160 0.000000 0.326430 -0.24 . .
31 Zr 4i 0.714840 0.500000 0.673570 -0.24 . .
32 Zr 4i 0.285160 0.500000 0.326430 -0.24 . .
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 Co 4i 2 Co 4i 2.38 .
1 Co 4i 3 Co 4i 6.63 .
1 Co 4i 4 Co 4i 5.85 .
1 Co 4i 5 Co 8j 4.29 .
1 Co 4i 6 Co 8j 2.68 .
1 Co 4i 7 Co 8j 2.68 .
1 Co 4i 8 Co 8j 4.29 .
1 Co 4i 9 Co 8j 3.60 .
1 Co 4i 10 Co 8j 4.15 .
1 Co 4i 11 Co 8j 4.15 .
1 Co 4i 12 Co 8j 3.60 .
1 Co 4i 13 Co 4g 2.37 .
1 Co 4i 14 Co 4g 2.37 .
1 Co 4i 15 Co 4g 4.97 .
1 Co 4i 16 Co 4g 4.97 .
1 Co 4i 17 Co 4i 4.58 .
1 Co 4i 18 Co 4i 4.53 .
1 Co 4i 19 Co 4i 4.78 .
1 Co 4i 20 Co 4i 4.25 .
1 Co 4i 21 Co 8j 4.42 .
1 Co 4i 22 Co 8j 4.83 .
1 Co 4i 23 Co 8j 4.83 .
1 Co 4i 24 Co 8j 4.42 .
1 Co 4i 25 Co 8j 2.98 .
1 Co 4i 26 Co 8j 2.52 .
1 Co 4i 27 Co 8j 2.52 .
1 Co 4i 28 Co 8j 2.98 .
1 Co 4i 29 Zr 4i 2.76 .
1 Co 4i 30 Zr 4i 2.72 .
1 Co 4i 31 Zr 4i 5.54 .
1 Co 4i 32 Zr 4i 4.87 .
2 Co 4i 3 Co 4i 5.85 .
2 Co 4i 4 Co 4i 6.63 .
2 Co 4i 5 Co 8j 2.68 .
2 Co 4i 6 Co 8j 4.29 .
2 Co 4i 7 Co 8j 4.29 .
2 Co 4i 8 Co 8j 2.68 .
2 Co 4i 9 Co 8j 4.15 .
2 Co 4i 10 Co 8j 3.60 .
2 Co 4i 11 Co 8j 3.60 .
2 Co 4i 12 Co 8j 4.15 .
2 Co 4i 13 Co 4g 2.37 .
2 Co 4i 14 Co 4g 2.37 .
2 Co 4i 15 Co 4g 4.97 .
2 Co 4i 16 Co 4g 4.97 .
2 Co 4i 17 Co 4i 4.53 .
2 Co 4i 18 Co 4i 4.58 .
2 Co 4i 19 Co 4i 4.25 .
2 Co 4i 20 Co 4i 4.78 .
2 Co 4i 21 Co 8j 4.83 .
2 Co 4i 22 Co 8j 4.42 .
2 Co 4i 23 Co 8j 4.42 .
2 Co 4i 24 Co 8j 4.83 .
2 Co 4i 25 Co 8j 2.52 .
2 Co 4i 26 Co 8j 2.98 .
2 Co 4i 27 Co 8j 2.98 .
2 Co 4i 28 Co 8j 2.52 .
2 Co 4i 29 Zr 4i 2.72 .
2 Co 4i 30 Zr 4i 2.76 .
2 Co 4i 31 Zr 4i 4.87 .
2 Co 4i 32 Zr 4i 5.54 .
3 Co 4i 4 Co 4i 2.38 .
3 Co 4i 5 Co 8j 3.60 .
3 Co 4i 6 Co 8j 4.15 .
3 Co 4i 7 Co 8j 4.15 .
3 Co 4i 8 Co 8j 3.60 .
3 Co 4i 9 Co 8j 4.29 .
3 Co 4i 10 Co 8j 2.68 .
3 Co 4i 11 Co 8j 2.68 .
3 Co 4i 12 Co 8j 4.29 .
3 Co 4i 13 Co 4g 4.97 .
3 Co 4i 14 Co 4g 4.97 .
3 Co 4i 15 Co 4g 2.37 .
3 Co 4i 16 Co 4g 2.37 .
3 Co 4i 17 Co 4i 4.78 .
3 Co 4i 18 Co 4i 4.25 .
3 Co 4i 19 Co 4i 4.58 .
3 Co 4i 20 Co 4i 4.53 .
3 Co 4i 21 Co 8j 2.98 .
3 Co 4i 22 Co 8j 2.52 .
3 Co 4i 23 Co 8j 2.52 .
3 Co 4i 24 Co 8j 2.98 .
3 Co 4i 25 Co 8j 4.42 .
3 Co 4i 26 Co 8j 4.83 .
3 Co 4i 27 Co 8j 4.83 .
3 Co 4i 28 Co 8j 4.42 .
3 Co 4i 29 Zr 4i 5.54 .
3 Co 4i 30 Zr 4i 4.87 .
3 Co 4i 31 Zr 4i 2.76 .
3 Co 4i 32 Zr 4i 2.72 .
4 Co 4i 5 Co 8j 4.15 .
4 Co 4i 6 Co 8j 3.60 .
4 Co 4i 7 Co 8j 3.60 .
4 Co 4i 8 Co 8j 4.15 .
4 Co 4i 9 Co 8j 2.68 .
4 Co 4i 10 Co 8j 4.29 .
4 Co 4i 11 Co 8j 4.29 .
4 Co 4i 12 Co 8j 2.68 .
4 Co 4i 13 Co 4g 4.97 .
4 Co 4i 14 Co 4g 4.97 .
4 Co 4i 15 Co 4g 2.37 .
4 Co 4i 16 Co 4g 2.37 .
4 Co 4i 17 Co 4i 4.25 .
4 Co 4i 18 Co 4i 4.78 .
4 Co 4i 19 Co 4i 4.53 .
4 Co 4i 20 Co 4i 4.58 .
4 Co 4i 21 Co 8j 2.52 .
4 Co 4i 22 Co 8j 2.98 .
4 Co 4i 23 Co 8j 2.98 .
4 Co 4i 24 Co 8j 2.52 .
4 Co 4i 25 Co 8j 4.83 .
4 Co 4i 26 Co 8j 4.42 .
4 Co 4i 27 Co 8j 4.42 .
4 Co 4i 28 Co 8j 4.83 .
4 Co 4i 29 Zr 4i 4.87 .
4 Co 4i 30 Zr 4i 5.54 .
4 Co 4i 31 Zr 4i 2.72 .
4 Co 4i 32 Zr 4i 2.76 .
5 Co 8j 6 Co 8j 4.66 .
5 Co 8j 7 Co 8j 4.00 .
5 Co 8j 8 Co 8j 2.38 .
5 Co 8j 9 Co 8j 6.63 .
5 Co 8j 10 Co 8j 2.45 .
5 Co 8j 11 Co 8j 4.52 .
5 Co 8j 12 Co 8j 5.44 .
5 Co 8j 13 Co 4g 3.31 .
5 Co 8j 14 Co 4g 4.48 .
5 Co 8j 15 Co 4g 4.02 .
5 Co 8j 16 Co 4g 2.29 .
5 Co 8j 17 Co 4i 2.58 .
5 Co 8j 18 Co 4i 2.63 .
5 Co 8j 19 Co 4i 4.24 .
5 Co 8j 20 Co 4i 4.78 .
5 Co 8j 21 Co 8j 3.98 .
5 Co 8j 22 Co 8j 3.99 .
5 Co 8j 23 Co 8j 2.53 .
5 Co 8j 24 Co 8j 5.04 .
5 Co 8j 25 Co 8j 4.00 .
5 Co 8j 26 Co 8j 4.38 .
5 Co 8j 27 Co 8j 5.44 .
5 Co 8j 28 Co 8j 2.35 .
5 Co 8j 29 Zr 4i 5.26 .
5 Co 8j 30 Zr 4i 2.69 .
5 Co 8j 31 Zr 4i 3.17 .
5 Co 8j 32 Zr 4i 5.23 .
6 Co 8j 7 Co 8j 2.38 .
6 Co 8j 8 Co 8j 4.00 .
6 Co 8j 9 Co 8j 2.45 .
6 Co 8j 10 Co 8j 6.63 .
6 Co 8j 11 Co 8j 5.44 .
6 Co 8j 12 Co 8j 4.52 .
6 Co 8j 13 Co 4g 4.48 .
6 Co 8j 14 Co 4g 3.31 .
6 Co 8j 15 Co 4g 2.29 .
6 Co 8j 16 Co 4g 4.02 .
6 Co 8j 17 Co 4i 2.63 .
6 Co 8j 18 Co 4i 2.58 .
6 Co 8j 19 Co 4i 4.78 .
6 Co 8j 20 Co 4i 4.24 .
6 Co 8j 21 Co 8j 3.99 .
6 Co 8j 22 Co 8j 3.98 .
6 Co 8j 23 Co 8j 5.04 .
6 Co 8j 24 Co 8j 2.53 .
6 Co 8j 25 Co 8j 4.38 .
6 Co 8j 26 Co 8j 4.00 .
6 Co 8j 27 Co 8j 2.35 .
6 Co 8j 28 Co 8j 5.44 .
6 Co 8j 29 Zr 4i 2.69 .
6 Co 8j 30 Zr 4i 5.26 .
6 Co 8j 31 Zr 4i 5.23 .
6 Co 8j 32 Zr 4i 3.17 .
7 Co 8j 8 Co 8j 4.66 .
7 Co 8j 9 Co 8j 4.52 .
7 Co 8j 10 Co 8j 5.44 .
7 Co 8j 11 Co 8j 6.63 .
7 Co 8j 12 Co 8j 2.45 .
7 Co 8j 13 Co 4g 3.31 .
7 Co 8j 14 Co 4g 4.48 .
7 Co 8j 15 Co 4g 4.02 .
7 Co 8j 16 Co 4g 2.29 .
7 Co 8j 17 Co 4i 2.63 .
7 Co 8j 18 Co 4i 2.58 .
7 Co 8j 19 Co 4i 4.78 .
7 Co 8j 20 Co 4i 4.24 .
7 Co 8j 21 Co 8j 2.53 .
7 Co 8j 22 Co 8j 5.04 .
7 Co 8j 23 Co 8j 3.98 .
7 Co 8j 24 Co 8j 3.99 .
7 Co 8j 25 Co 8j 5.44 .
7 Co 8j 26 Co 8j 2.35 .
7 Co 8j 27 Co 8j 4.00 .
7 Co 8j 28 Co 8j 4.38 .
7 Co 8j 29 Zr 4i 2.69 .
7 Co 8j 30 Zr 4i 5.26 .
7 Co 8j 31 Zr 4i 5.23 .
7 Co 8j 32 Zr 4i 3.17 .
8 Co 8j 9 Co 8j 5.44 .
8 Co 8j 10 Co 8j 4.52 .
8 Co 8j 11 Co 8j 2.45 .
8 Co 8j 12 Co 8j 6.63 .
8 Co 8j 13 Co 4g 4.48 .
8 Co 8j 14 Co 4g 3.31 .
8 Co 8j 15 Co 4g 2.29 .
8 Co 8j 16 Co 4g 4.02 .
8 Co 8j 17 Co 4i 2.58 .
8 Co 8j 18 Co 4i 2.63 .
8 Co 8j 19 Co 4i 4.24 .
8 Co 8j 20 Co 4i 4.78 .
8 Co 8j 21 Co 8j 5.04 .
8 Co 8j 22 Co 8j 2.53 .
8 Co 8j 23 Co 8j 3.99 .
8 Co 8j 24 Co 8j 3.98 .
8 Co 8j 25 Co 8j 2.35 .
8 Co 8j 26 Co 8j 5.44 .
8 Co 8j 27 Co 8j 4.38 .
8 Co 8j 28 Co 8j 4.00 .
8 Co 8j 29 Zr 4i 5.26 .
8 Co 8j 30 Zr 4i 2.69 .
8 Co 8j 31 Zr 4i 3.17 .
8 Co 8j 32 Zr 4i 5.23 .
9 Co 8j 10 Co 8j 4.66 .
9 Co 8j 11 Co 8j 4.00 .
9 Co 8j 12 Co 8j 2.38 .
9 Co 8j 13 Co 4g 4.02 .
9 Co 8j 14 Co 4g 2.29 .
9 Co 8j 15 Co 4g 3.31 .
9 Co 8j 16 Co 4g 4.48 .
9 Co 8j 17 Co 4i 4.24 .
9 Co 8j 18 Co 4i 4.78 .
9 Co 8j 19 Co 4i 2.58 .
9 Co 8j 20 Co 4i 2.63 .
9 Co 8j 21 Co 8j 4.00 .
9 Co 8j 22 Co 8j 4.38 .
9 Co 8j 23 Co 8j 5.44 .
9 Co 8j 24 Co 8j 2.35 .
9 Co 8j 25 Co 8j 3.98 .
9 Co 8j 26 Co 8j 3.99 .
9 Co 8j 27 Co 8j 2.53 .
9 Co 8j 28 Co 8j 5.04 .
9 Co 8j 29 Zr 4i 3.17 .
9 Co 8j 30 Zr 4i 5.23 .
9 Co 8j 31 Zr 4i 5.26 .
9 Co 8j 32 Zr 4i 2.69 .
10 Co 8j 11 Co 8j 2.38 .
10 Co 8j 12 Co 8j 4.00 .
10 Co 8j 13 Co 4g 2.29 .
10 Co 8j 14 Co 4g 4.02 .
10 Co 8j 15 Co 4g 4.48 .
10 Co 8j 16 Co 4g 3.31 .
10 Co 8j 17 Co 4i 4.78 .
10 Co 8j 18 Co 4i 4.24 .
10 Co 8j 19 Co 4i 2.63 .
10 Co 8j 20 Co 4i 2.58 .
10 Co 8j 21 Co 8j 4.38 .
10 Co 8j 22 Co 8j 4.00 .
10 Co 8j 23 Co 8j 2.35 .
10 Co 8j 24 Co 8j 5.44 .
10 Co 8j 25 Co 8j 3.99 .
10 Co 8j 26 Co 8j 3.98 .
10 Co 8j 27 Co 8j 5.04 .
10 Co 8j 28 Co 8j 2.53 .
10 Co 8j 29 Zr 4i 5.23 .
10 Co 8j 30 Zr 4i 3.17 .
10 Co 8j 31 Zr 4i 2.69 .
10 Co 8j 32 Zr 4i 5.26 .
11 Co 8j 12 Co 8j 4.66 .
11 Co 8j 13 Co 4g 4.02 .
11 Co 8j 14 Co 4g 2.29 .
11 Co 8j 15 Co 4g 3.31 .
11 Co 8j 16 Co 4g 4.48 .
11 Co 8j 17 Co 4i 4.78 .
11 Co 8j 18 Co 4i 4.24 .
11 Co 8j 19 Co 4i 2.63 .
11 Co 8j 20 Co 4i 2.58 .
11 Co 8j 21 Co 8j 5.44 .
11 Co 8j 22 Co 8j 2.35 .
11 Co 8j 23 Co 8j 4.00 .
11 Co 8j 24 Co 8j 4.38 .
11 Co 8j 25 Co 8j 2.53 .
11 Co 8j 26 Co 8j 5.04 .
11 Co 8j 27 Co 8j 3.98 .
11 Co 8j 28 Co 8j 3.99 .
11 Co 8j 29 Zr 4i 5.23 .
11 Co 8j 30 Zr 4i 3.17 .
11 Co 8j 31 Zr 4i 2.69 .
11 Co 8j 32 Zr 4i 5.26 .
12 Co 8j 13 Co 4g 2.29 .
12 Co 8j 14 Co 4g 4.02 .
12 Co 8j 15 Co 4g 4.48 .
12 Co 8j 16 Co 4g 3.31 .
12 Co 8j 17 Co 4i 4.24 .
12 Co 8j 18 Co 4i 4.78 .
12 Co 8j 19 Co 4i 2.58 .
12 Co 8j 20 Co 4i 2.63 .
12 Co 8j 21 Co 8j 2.35 .
12 Co 8j 22 Co 8j 5.44 .
12 Co 8j 23 Co 8j 4.38 .
12 Co 8j 24 Co 8j 4.00 .
12 Co 8j 25 Co 8j 5.04 .
12 Co 8j 26 Co 8j 2.53 .
12 Co 8j 27 Co 8j 3.99 .
12 Co 8j 28 Co 8j 3.98 .
12 Co 8j 29 Zr 4i 3.17 .
12 Co 8j 30 Zr 4i 5.23 .
12 Co 8j 31 Zr 4i 5.26 .
12 Co 8j 32 Zr 4i 2.69 .
13 Co 4g 14 Co 4g 3.82 .
13 Co 4g 15 Co 4g 6.63 .
13 Co 4g 16 Co 4g 5.14 .
13 Co 4g 17 Co 4i 5.33 .
13 Co 4g 18 Co 4i 5.33 .
13 Co 4g 19 Co 4i 2.58 .
13 Co 4g 20 Co 4i 2.58 .
13 Co 4g 21 Co 8j 3.99 .
13 Co 4g 22 Co 8j 5.59 .
13 Co 4g 23 Co 8j 3.99 .
13 Co 4g 24 Co 8j 5.59 .
13 Co 4g 25 Co 8j 4.85 .
13 Co 4g 26 Co 8j 2.59 .
13 Co 4g 27 Co 8j 4.85 .
13 Co 4g 28 Co 8j 2.59 .
13 Co 4g 29 Zr 4i 3.04 .
13 Co 4g 30 Zr 4i 3.04 .
13 Co 4g 31 Zr 4i 4.27 .
13 Co 4g 32 Zr 4i 4.27 .
14 Co 4g 15 Co 4g 5.14 .
14 Co 4g 16 Co 4g 6.63 .
14 Co 4g 17 Co 4i 5.33 .
14 Co 4g 18 Co 4i 5.33 .
14 Co 4g 19 Co 4i 2.58 .
14 Co 4g 20 Co 4i 2.58 .
14 Co 4g 21 Co 8j 5.59 .
14 Co 4g 22 Co 8j 3.99 .
14 Co 4g 23 Co 8j 5.59 .
14 Co 4g 24 Co 8j 3.99 .
14 Co 4g 25 Co 8j 2.59 .
14 Co 4g 26 Co 8j 4.85 .
14 Co 4g 27 Co 8j 2.59 .
14 Co 4g 28 Co 8j 4.85 .
14 Co 4g 29 Zr 4i 3.04 .
14 Co 4g 30 Zr 4i 3.04 .
14 Co 4g 31 Zr 4i 4.27 .
14 Co 4g 32 Zr 4i 4.27 .
15 Co 4g 16 Co 4g 3.82 .
15 Co 4g 17 Co 4i 2.58 .
15 Co 4g 18 Co 4i 2.58 .
15 Co 4g 19 Co 4i 5.33 .
15 Co 4g 20 Co 4i 5.33 .
15 Co 4g 21 Co 8j 4.85 .
15 Co 4g 22 Co 8j 2.59 .
15 Co 4g 23 Co 8j 4.85 .
15 Co 4g 24 Co 8j 2.59 .
15 Co 4g 25 Co 8j 3.99 .
15 Co 4g 26 Co 8j 5.59 .
15 Co 4g 27 Co 8j 3.99 .
15 Co 4g 28 Co 8j 5.59 .
15 Co 4g 29 Zr 4i 4.27 .
15 Co 4g 30 Zr 4i 4.27 .
15 Co 4g 31 Zr 4i 3.04 .
15 Co 4g 32 Zr 4i 3.04 .
16 Co 4g 17 Co 4i 2.58 .
16 Co 4g 18 Co 4i 2.58 .
16 Co 4g 19 Co 4i 5.33 .
16 Co 4g 20 Co 4i 5.33 .
16 Co 4g 21 Co 8j 2.59 .
16 Co 4g 22 Co 8j 4.85 .
16 Co 4g 23 Co 8j 2.59 .
16 Co 4g 24 Co 8j 4.85 .
16 Co 4g 25 Co 8j 5.59 .
16 Co 4g 26 Co 8j 3.99 .
16 Co 4g 27 Co 8j 5.59 .
16 Co 4g 28 Co 8j 3.99 .
16 Co 4g 29 Zr 4i 4.27 .
16 Co 4g 30 Zr 4i 4.27 .
16 Co 4g 31 Zr 4i 3.04 .
16 Co 4g 32 Zr 4i 3.04 .
17 Co 4i 18 Co 4i 2.32 .
17 Co 4i 19 Co 4i 6.63 .
17 Co 4i 20 Co 4i 6.61 .
17 Co 4i 21 Co 8j 2.60 .
17 Co 4i 22 Co 8j 2.57 .
17 Co 4i 23 Co 8j 2.57 .
17 Co 4i 24 Co 8j 2.60 .
17 Co 4i 25 Co 8j 4.41 .
17 Co 4i 26 Co 8j 4.98 .
17 Co 4i 27 Co 8j 4.98 .
17 Co 4i 28 Co 8j 4.41 .
17 Co 4i 29 Zr 4i 3.03 .
17 Co 4i 30 Zr 4i 3.11 .
17 Co 4i 31 Zr 4i 4.72 .
17 Co 4i 32 Zr 4i 5.19 .
18 Co 4i 19 Co 4i 6.61 .
18 Co 4i 20 Co 4i 6.63 .
18 Co 4i 21 Co 8j 2.57 .
18 Co 4i 22 Co 8j 2.60 .
18 Co 4i 23 Co 8j 2.60 .
18 Co 4i 24 Co 8j 2.57 .
18 Co 4i 25 Co 8j 4.98 .
18 Co 4i 26 Co 8j 4.41 .
18 Co 4i 27 Co 8j 4.41 .
18 Co 4i 28 Co 8j 4.98 .
18 Co 4i 29 Zr 4i 3.11 .
18 Co 4i 30 Zr 4i 3.03 .
18 Co 4i 31 Zr 4i 5.19 .
18 Co 4i 32 Zr 4i 4.72 .
19 Co 4i 20 Co 4i 2.32 .
19 Co 4i 21 Co 8j 4.41 .
19 Co 4i 22 Co 8j 4.98 .
19 Co 4i 23 Co 8j 4.98 .
19 Co 4i 24 Co 8j 4.41 .
19 Co 4i 25 Co 8j 2.60 .
19 Co 4i 26 Co 8j 2.57 .
19 Co 4i 27 Co 8j 2.57 .
19 Co 4i 28 Co 8j 2.60 .
19 Co 4i 29 Zr 4i 4.72 .
19 Co 4i 30 Zr 4i 5.19 .
19 Co 4i 31 Zr 4i 3.03 .
19 Co 4i 32 Zr 4i 3.11 .
20 Co 4i 21 Co 8j 4.98 .
20 Co 4i 22 Co 8j 4.41 .
20 Co 4i 23 Co 8j 4.41 .
20 Co 4i 24 Co 8j 4.98 .
20 Co 4i 25 Co 8j 2.57 .
20 Co 4i 26 Co 8j 2.60 .
20 Co 4i 27 Co 8j 2.60 .
20 Co 4i 28 Co 8j 2.57 .
20 Co 4i 29 Zr 4i 5.19 .
20 Co 4i 30 Zr 4i 4.72 .
20 Co 4i 31 Zr 4i 3.11 .
20 Co 4i 32 Zr 4i 3.03 .
21 Co 8j 22 Co 8j 4.62 .
21 Co 8j 23 Co 8j 2.31 .
21 Co 8j 24 Co 8j 4.01 .
21 Co 8j 25 Co 8j 6.63 .
21 Co 8j 26 Co 8j 2.92 .
21 Co 8j 27 Co 8j 5.12 .
21 Co 8j 28 Co 8j 5.12 .
21 Co 8j 29 Zr 4i 2.62 .
21 Co 8j 30 Zr 4i 4.47 .
21 Co 8j 31 Zr 4i 4.19 .
21 Co 8j 32 Zr 4i 2.74 .
22 Co 8j 23 Co 8j 4.01 .
22 Co 8j 24 Co 8j 2.31 .
22 Co 8j 25 Co 8j 2.92 .
22 Co 8j 26 Co 8j 6.63 .
22 Co 8j 27 Co 8j 5.12 .
22 Co 8j 28 Co 8j 5.12 .
22 Co 8j 29 Zr 4i 4.47 .
22 Co 8j 30 Zr 4i 2.62 .
22 Co 8j 31 Zr 4i 2.74 .
22 Co 8j 32 Zr 4i 4.19 .
23 Co 8j 24 Co 8j 4.62 .
23 Co 8j 25 Co 8j 5.12 .
23 Co 8j 26 Co 8j 5.12 .
23 Co 8j 27 Co 8j 6.63 .
23 Co 8j 28 Co 8j 2.92 .
23 Co 8j 29 Zr 4i 4.47 .
23 Co 8j 30 Zr 4i 2.62 .
23 Co 8j 31 Zr 4i 2.74 .
23 Co 8j 32 Zr 4i 4.19 .
24 Co 8j 25 Co 8j 5.12 .
24 Co 8j 26 Co 8j 5.12 .
24 Co 8j 27 Co 8j 2.92 .
24 Co 8j 28 Co 8j 6.63 .
24 Co 8j 29 Zr 4i 2.62 .
24 Co 8j 30 Zr 4i 4.47 .
24 Co 8j 31 Zr 4i 4.19 .
24 Co 8j 32 Zr 4i 2.74 .
25 Co 8j 26 Co 8j 4.62 .
25 Co 8j 27 Co 8j 2.31 .
25 Co 8j 28 Co 8j 4.01 .
25 Co 8j 29 Zr 4i 4.19 .
25 Co 8j 30 Zr 4i 2.74 .
25 Co 8j 31 Zr 4i 2.62 .
25 Co 8j 32 Zr 4i 4.47 .
26 Co 8j 27 Co 8j 4.01 .
26 Co 8j 28 Co 8j 2.31 .
26 Co 8j 29 Zr 4i 2.74 .
26 Co 8j 30 Zr 4i 4.19 .
26 Co 8j 31 Zr 4i 4.47 .
26 Co 8j 32 Zr 4i 2.62 .
27 Co 8j 28 Co 8j 4.62 .
27 Co 8j 29 Zr 4i 2.74 .
27 Co 8j 30 Zr 4i 4.19 .
27 Co 8j 31 Zr 4i 4.47 .
27 Co 8j 32 Zr 4i 2.62 .
28 Co 8j 29 Zr 4i 4.19 .
28 Co 8j 30 Zr 4i 2.74 .
28 Co 8j 31 Zr 4i 2.62 .
28 Co 8j 32 Zr 4i 4.47 .
29 Zr 4i 30 Zr 4i 4.72 .
29 Zr 4i 31 Zr 4i 6.63 .
29 Zr 4i 32 Zr 4i 4.50 .
30 Zr 4i 31 Zr 4i 4.50 .
30 Zr 4i 32 Zr 4i 6.63 .
31 Zr 4i 32 Zr 4i 4.72 .
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:

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) = (6, 6, 12) 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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: