Material:

ZrCo7N2

ID:

MMD-685

Explore database:

Compounds with the same formula: ZrCo7N2 (3 entries found)
Compounds with the same elements: Zr-Co-N (79 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

ZrCo7N2

The number of formula units per unit cell

4

The total number of atoms per unit cell

40

The number of inequivalent sites per unit cell

7

Structure search

AGA search

Lattice parameters:

a (Å)

5.9506

b (Å)

23.8838

c (Å)

4.0210

α (deg.)

90.000

β (deg.)

49.491

γ (deg.)

90.000

Volume (Å3)

434.500

Density (g/cm3)

8.129

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-204.3 meV/atom

Formation energy above hull

177.5 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: ZrCo7N2

3 entries found

Compounds with the same elements: Zr-Co-N

79 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-N system

17 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

36.86 μB/cell

Averaged magnetic moment

0.92 μB/atom

Magnetic polarization, Js = μ0Ms

0.99 T (= 787.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.19 MJ/m3 (= 0.51 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.41 MJ/m3 (= -1.12 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.60 MJ/m3 (= -1.63 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.49

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4g 0.000000 0.722080 0.000000 0.01 . .
2 N 4g 0.000000 0.277920 0.000000 0.01 . .
3 N 4g 0.500000 0.222080 0.000000 0.01 . .
4 N 4g 0.500000 0.777920 0.000000 0.01 . .
5 N 4g 0.000000 0.839940 0.000000 0.00 . .
6 N 4g 0.000000 0.160060 0.000000 0.00 . .
7 N 4g 0.500000 0.339940 0.000000 0.00 . .
8 N 4g 0.500000 0.660060 0.000000 0.00 . .
9 Co 8j 0.153440 0.344500 0.100650 0.92 . .
10 Co 8j 0.846560 0.655500 0.899350 0.92 . .
11 Co 8j 0.846560 0.344500 0.899350 0.92 . .
12 Co 8j 0.153440 0.655500 0.100650 0.92 . .
13 Co 8j 0.653440 0.844500 0.100650 0.92 . .
14 Co 8j 0.346560 0.155500 0.899350 0.92 . .
15 Co 8j 0.346560 0.844500 0.899350 0.92 . .
16 Co 8j 0.653440 0.155500 0.100650 0.92 . .
17 Co 4i 0.162510 0.000000 0.588490 1.64 . .
18 Co 4i 0.837490 0.000000 0.411510 1.64 . .
19 Co 4i 0.662510 0.500000 0.588490 1.64 . .
20 Co 4i 0.337490 0.500000 0.411510 1.64 . .
21 Co 8j 0.655660 0.051010 0.092220 1.63 . .
22 Co 8j 0.344340 0.948990 0.907780 1.63 . .
23 Co 8j 0.344340 0.051010 0.907780 1.63 . .
24 Co 8j 0.655660 0.948990 0.092220 1.63 . .
25 Co 8j 0.155660 0.551010 0.092220 1.63 . .
26 Co 8j 0.844340 0.448990 0.907780 1.63 . .
27 Co 8j 0.844340 0.551010 0.907780 1.63 . .
28 Co 8j 0.155660 0.448990 0.092220 1.63 . .
29 Co 8j 0.160150 0.102500 0.591170 1.21 . .
30 Co 8j 0.839850 0.897500 0.408830 1.21 . .
31 Co 8j 0.839850 0.102500 0.408830 1.21 . .
32 Co 8j 0.160150 0.897500 0.591170 1.21 . .
33 Co 8j 0.660150 0.602500 0.591170 1.21 . .
34 Co 8j 0.339850 0.397500 0.408830 1.21 . .
35 Co 8j 0.339850 0.602500 0.408830 1.21 . .
36 Co 8j 0.660150 0.397500 0.591170 1.21 . .
37 Zr 4h -0.000000 0.229970 0.500000 -0.03 . .
38 Zr 4h -0.000000 0.770030 0.500000 -0.03 . .
39 Zr 4h 0.500000 0.729970 0.500000 -0.03 . .
40 Zr 4h 0.500000 0.270030 0.500000 -0.03 . .
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 N 4g 2 N 4g 10.61 .
1 N 4g 3 N 4g 12.31 .
1 N 4g 4 N 4g 3.26 .
1 N 4g 5 N 4g 2.81 .
1 N 4g 6 N 4g 10.46 .
1 N 4g 7 N 4g 9.60 .
1 N 4g 8 N 4g 3.32 .
1 N 4g 9 Co 8j 9.10 .
1 N 4g 10 Co 8j 2.00 .
1 N 4g 11 Co 8j 9.10 .
1 N 4g 12 Co 8j 2.00 .
1 N 4g 13 Co 8j 3.45 .
1 N 4g 14 Co 8j 10.51 .
1 N 4g 15 Co 8j 3.45 .
1 N 4g 16 Co 8j 10.51 .
1 N 4g 17 Co 4i 6.76 .
1 N 4g 18 Co 4i 6.76 .
1 N 4g 19 Co 4i 5.62 .
1 N 4g 20 Co 4i 5.62 .
1 N 4g 21 Co 8j 8.07 .
1 N 4g 22 Co 8j 5.72 .
1 N 4g 23 Co 8j 8.07 .
1 N 4g 24 Co 8j 5.72 .
1 N 4g 25 Co 8j 4.26 .
1 N 4g 26 Co 8j 6.63 .
1 N 4g 27 Co 8j 4.26 .
1 N 4g 28 Co 8j 6.63 .
1 N 4g 29 Co 8j 9.17 .
1 N 4g 30 Co 8j 4.37 .
1 N 4g 31 Co 8j 9.17 .
1 N 4g 32 Co 8j 4.37 .
1 N 4g 33 Co 8j 3.41 .
1 N 4g 34 Co 8j 7.97 .
1 N 4g 35 Co 8j 3.41 .
1 N 4g 36 Co 8j 7.97 .
1 N 4g 37 Zr 4h 11.92 .
1 N 4g 38 Zr 4h 2.31 .
1 N 4g 39 Zr 4h 2.27 .
1 N 4g 40 Zr 4h 11.03 .
2 N 4g 3 N 4g 3.26 .
2 N 4g 4 N 4g 12.31 .
2 N 4g 5 N 4g 10.46 .
2 N 4g 6 N 4g 2.81 .
2 N 4g 7 N 4g 3.32 .
2 N 4g 8 N 4g 9.60 .
2 N 4g 9 Co 8j 2.00 .
2 N 4g 10 Co 8j 9.10 .
2 N 4g 11 Co 8j 2.00 .
2 N 4g 12 Co 8j 9.10 .
2 N 4g 13 Co 8j 10.51 .
2 N 4g 14 Co 8j 3.45 .
2 N 4g 15 Co 8j 10.51 .
2 N 4g 16 Co 8j 3.45 .
2 N 4g 17 Co 4i 6.76 .
2 N 4g 18 Co 4i 6.76 .
2 N 4g 19 Co 4i 5.62 .
2 N 4g 20 Co 4i 5.62 .
2 N 4g 21 Co 8j 5.72 .
2 N 4g 22 Co 8j 8.07 .
2 N 4g 23 Co 8j 5.72 .
2 N 4g 24 Co 8j 8.07 .
2 N 4g 25 Co 8j 6.63 .
2 N 4g 26 Co 8j 4.26 .
2 N 4g 27 Co 8j 6.63 .
2 N 4g 28 Co 8j 4.26 .
2 N 4g 29 Co 8j 4.37 .
2 N 4g 30 Co 8j 9.17 .
2 N 4g 31 Co 8j 4.37 .
2 N 4g 32 Co 8j 9.17 .
2 N 4g 33 Co 8j 7.97 .
2 N 4g 34 Co 8j 3.41 .
2 N 4g 35 Co 8j 7.97 .
2 N 4g 36 Co 8j 3.41 .
2 N 4g 37 Zr 4h 2.31 .
2 N 4g 38 Zr 4h 11.92 .
2 N 4g 39 Zr 4h 11.03 .
2 N 4g 40 Zr 4h 2.27 .
3 N 4g 4 N 4g 10.61 .
3 N 4g 5 N 4g 9.60 .
3 N 4g 6 N 4g 3.32 .
3 N 4g 7 N 4g 2.81 .
3 N 4g 8 N 4g 10.46 .
3 N 4g 9 Co 8j 3.45 .
3 N 4g 10 Co 8j 10.51 .
3 N 4g 11 Co 8j 3.45 .
3 N 4g 12 Co 8j 10.51 .
3 N 4g 13 Co 8j 9.10 .
3 N 4g 14 Co 8j 2.00 .
3 N 4g 15 Co 8j 9.10 .
3 N 4g 16 Co 8j 2.00 .
3 N 4g 17 Co 4i 5.62 .
3 N 4g 18 Co 4i 5.62 .
3 N 4g 19 Co 4i 6.76 .
3 N 4g 20 Co 4i 6.76 .
3 N 4g 21 Co 8j 4.26 .
3 N 4g 22 Co 8j 6.63 .
3 N 4g 23 Co 8j 4.26 .
3 N 4g 24 Co 8j 6.63 .
3 N 4g 25 Co 8j 8.07 .
3 N 4g 26 Co 8j 5.72 .
3 N 4g 27 Co 8j 8.07 .
3 N 4g 28 Co 8j 5.72 .
3 N 4g 29 Co 8j 3.41 .
3 N 4g 30 Co 8j 7.97 .
3 N 4g 31 Co 8j 3.41 .
3 N 4g 32 Co 8j 7.97 .
3 N 4g 33 Co 8j 9.17 .
3 N 4g 34 Co 8j 4.37 .
3 N 4g 35 Co 8j 9.17 .
3 N 4g 36 Co 8j 4.37 .
3 N 4g 37 Zr 4h 2.27 .
3 N 4g 38 Zr 4h 11.03 .
3 N 4g 39 Zr 4h 11.92 .
3 N 4g 40 Zr 4h 2.31 .
4 N 4g 5 N 4g 3.32 .
4 N 4g 6 N 4g 9.60 .
4 N 4g 7 N 4g 10.46 .
4 N 4g 8 N 4g 2.81 .
4 N 4g 9 Co 8j 10.51 .
4 N 4g 10 Co 8j 3.45 .
4 N 4g 11 Co 8j 10.51 .
4 N 4g 12 Co 8j 3.45 .
4 N 4g 13 Co 8j 2.00 .
4 N 4g 14 Co 8j 9.10 .
4 N 4g 15 Co 8j 2.00 .
4 N 4g 16 Co 8j 9.10 .
4 N 4g 17 Co 4i 5.62 .
4 N 4g 18 Co 4i 5.62 .
4 N 4g 19 Co 4i 6.76 .
4 N 4g 20 Co 4i 6.76 .
4 N 4g 21 Co 8j 6.63 .
4 N 4g 22 Co 8j 4.26 .
4 N 4g 23 Co 8j 6.63 .
4 N 4g 24 Co 8j 4.26 .
4 N 4g 25 Co 8j 5.72 .
4 N 4g 26 Co 8j 8.07 .
4 N 4g 27 Co 8j 5.72 .
4 N 4g 28 Co 8j 8.07 .
4 N 4g 29 Co 8j 7.97 .
4 N 4g 30 Co 8j 3.41 .
4 N 4g 31 Co 8j 7.97 .
4 N 4g 32 Co 8j 3.41 .
4 N 4g 33 Co 8j 4.37 .
4 N 4g 34 Co 8j 9.17 .
4 N 4g 35 Co 8j 4.37 .
4 N 4g 36 Co 8j 9.17 .
4 N 4g 37 Zr 4h 11.03 .
4 N 4g 38 Zr 4h 2.27 .
4 N 4g 39 Zr 4h 2.31 .
4 N 4g 40 Zr 4h 11.92 .
5 N 4g 6 N 4g 7.65 .
5 N 4g 7 N 4g 12.31 .
5 N 4g 8 N 4g 5.23 .
5 N 4g 9 Co 8j 11.90 .
5 N 4g 10 Co 8j 4.57 .
5 N 4g 11 Co 8j 11.90 .
5 N 4g 12 Co 8j 4.57 .
5 N 4g 13 Co 8j 1.83 .
5 N 4g 14 Co 8j 7.75 .
5 N 4g 15 Co 8j 1.83 .
5 N 4g 16 Co 8j 7.75 .
5 N 4g 17 Co 4i 4.03 .
5 N 4g 18 Co 4i 4.03 .
5 N 4g 19 Co 4i 8.33 .
5 N 4g 20 Co 4i 8.33 .
5 N 4g 21 Co 8j 5.36 .
5 N 4g 22 Co 8j 3.18 .
5 N 4g 23 Co 8j 5.36 .
5 N 4g 24 Co 8j 3.18 .
5 N 4g 25 Co 8j 7.00 .
5 N 4g 26 Co 8j 9.41 .
5 N 4g 27 Co 8j 7.00 .
5 N 4g 28 Co 8j 9.41 .
5 N 4g 29 Co 8j 6.40 .
5 N 4g 30 Co 8j 1.86 .
5 N 4g 31 Co 8j 6.40 .
5 N 4g 32 Co 8j 1.86 .
5 N 4g 33 Co 8j 5.97 .
5 N 4g 34 Co 8j 10.73 .
5 N 4g 35 Co 8j 5.97 .
5 N 4g 36 Co 8j 10.73 .
5 N 4g 37 Zr 4h 9.53 .
5 N 4g 38 Zr 4h 2.61 .
5 N 4g 39 Zr 4h 3.47 .
5 N 4g 40 Zr 4h 10.52 .
6 N 4g 7 N 4g 5.23 .
6 N 4g 8 N 4g 12.31 .
6 N 4g 9 Co 8j 4.57 .
6 N 4g 10 Co 8j 11.90 .
6 N 4g 11 Co 8j 4.57 .
6 N 4g 12 Co 8j 11.90 .
6 N 4g 13 Co 8j 7.75 .
6 N 4g 14 Co 8j 1.83 .
6 N 4g 15 Co 8j 7.75 .
6 N 4g 16 Co 8j 1.83 .
6 N 4g 17 Co 4i 4.03 .
6 N 4g 18 Co 4i 4.03 .
6 N 4g 19 Co 4i 8.33 .
6 N 4g 20 Co 4i 8.33 .
6 N 4g 21 Co 8j 3.18 .
6 N 4g 22 Co 8j 5.36 .
6 N 4g 23 Co 8j 3.18 .
6 N 4g 24 Co 8j 5.36 .
6 N 4g 25 Co 8j 9.41 .
6 N 4g 26 Co 8j 7.00 .
6 N 4g 27 Co 8j 9.41 .
6 N 4g 28 Co 8j 7.00 .
6 N 4g 29 Co 8j 1.86 .
6 N 4g 30 Co 8j 6.40 .
6 N 4g 31 Co 8j 1.86 .
6 N 4g 32 Co 8j 6.40 .
6 N 4g 33 Co 8j 10.73 .
6 N 4g 34 Co 8j 5.97 .
6 N 4g 35 Co 8j 10.73 .
6 N 4g 36 Co 8j 5.97 .
6 N 4g 37 Zr 4h 2.61 .
6 N 4g 38 Zr 4h 9.53 .
6 N 4g 39 Zr 4h 10.52 .
6 N 4g 40 Zr 4h 3.47 .
7 N 4g 8 N 4g 7.65 .
7 N 4g 9 Co 8j 1.83 .
7 N 4g 10 Co 8j 7.75 .
7 N 4g 11 Co 8j 1.83 .
7 N 4g 12 Co 8j 7.75 .
7 N 4g 13 Co 8j 11.90 .
7 N 4g 14 Co 8j 4.57 .
7 N 4g 15 Co 8j 11.90 .
7 N 4g 16 Co 8j 4.57 .
7 N 4g 17 Co 4i 8.33 .
7 N 4g 18 Co 4i 8.33 .
7 N 4g 19 Co 4i 4.03 .
7 N 4g 20 Co 4i 4.03 .
7 N 4g 21 Co 8j 7.00 .
7 N 4g 22 Co 8j 9.41 .
7 N 4g 23 Co 8j 7.00 .
7 N 4g 24 Co 8j 9.41 .
7 N 4g 25 Co 8j 5.36 .
7 N 4g 26 Co 8j 3.18 .
7 N 4g 27 Co 8j 5.36 .
7 N 4g 28 Co 8j 3.18 .
7 N 4g 29 Co 8j 5.97 .
7 N 4g 30 Co 8j 10.73 .
7 N 4g 31 Co 8j 5.97 .
7 N 4g 32 Co 8j 10.73 .
7 N 4g 33 Co 8j 6.40 .
7 N 4g 34 Co 8j 1.86 .
7 N 4g 35 Co 8j 6.40 .
7 N 4g 36 Co 8j 1.86 .
7 N 4g 37 Zr 4h 3.47 .
7 N 4g 38 Zr 4h 10.52 .
7 N 4g 39 Zr 4h 9.53 .
7 N 4g 40 Zr 4h 2.61 .
8 N 4g 9 Co 8j 7.75 .
8 N 4g 10 Co 8j 1.83 .
8 N 4g 11 Co 8j 7.75 .
8 N 4g 12 Co 8j 1.83 .
8 N 4g 13 Co 8j 4.57 .
8 N 4g 14 Co 8j 11.90 .
8 N 4g 15 Co 8j 4.57 .
8 N 4g 16 Co 8j 11.90 .
8 N 4g 17 Co 4i 8.33 .
8 N 4g 18 Co 4i 8.33 .
8 N 4g 19 Co 4i 4.03 .
8 N 4g 20 Co 4i 4.03 .
8 N 4g 21 Co 8j 9.41 .
8 N 4g 22 Co 8j 7.00 .
8 N 4g 23 Co 8j 9.41 .
8 N 4g 24 Co 8j 7.00 .
8 N 4g 25 Co 8j 3.18 .
8 N 4g 26 Co 8j 5.36 .
8 N 4g 27 Co 8j 3.18 .
8 N 4g 28 Co 8j 5.36 .
8 N 4g 29 Co 8j 10.73 .
8 N 4g 30 Co 8j 5.97 .
8 N 4g 31 Co 8j 10.73 .
8 N 4g 32 Co 8j 5.97 .
8 N 4g 33 Co 8j 1.86 .
8 N 4g 34 Co 8j 6.40 .
8 N 4g 35 Co 8j 1.86 .
8 N 4g 36 Co 8j 6.40 .
8 N 4g 37 Zr 4h 10.52 .
8 N 4g 38 Zr 4h 3.47 .
8 N 4g 39 Zr 4h 2.61 .
8 N 4g 40 Zr 4h 9.53 .
9 Co 8j 10 Co 8j 7.82 .
9 Co 8j 11 Co 8j 2.43 .
9 Co 8j 12 Co 8j 7.43 .
9 Co 8j 13 Co 8j 12.31 .
9 Co 8j 14 Co 8j 4.60 .
9 Co 8j 15 Co 8j 11.97 .
9 Co 8j 16 Co 8j 5.41 .
9 Co 8j 17 Co 4i 8.47 .
9 Co 8j 18 Co 4i 8.35 .
9 Co 8j 19 Co 4i 4.33 .
9 Co 8j 20 Co 4i 4.28 .
9 Co 8j 21 Co 8j 7.61 .
9 Co 8j 22 Co 8j 9.49 .
9 Co 8j 23 Co 8j 7.06 .
9 Co 8j 24 Co 8j 9.90 .
9 Co 8j 25 Co 8j 4.93 .
9 Co 8j 26 Co 8j 3.47 .
9 Co 8j 27 Co 8j 5.49 .
9 Co 8j 28 Co 8j 2.50 .
9 Co 8j 29 Co 8j 6.12 .
9 Co 8j 30 Co 8j 10.77 .
9 Co 8j 31 Co 8j 5.95 .
9 Co 8j 32 Co 8j 10.86 .
9 Co 8j 33 Co 8j 6.55 .
9 Co 8j 34 Co 8j 2.48 .
9 Co 8j 35 Co 8j 6.52 .
9 Co 8j 36 Co 8j 2.57 .
9 Co 8j 37 Zr 4h 3.00 .
9 Co 8j 38 Zr 4h 10.24 .
9 Co 8j 39 Zr 4h 9.40 .
9 Co 8j 40 Zr 4h 2.60 .
10 Co 8j 11 Co 8j 7.43 .
10 Co 8j 12 Co 8j 2.43 .
10 Co 8j 13 Co 8j 4.60 .
10 Co 8j 14 Co 8j 12.31 .
10 Co 8j 15 Co 8j 5.41 .
10 Co 8j 16 Co 8j 11.97 .
10 Co 8j 17 Co 4i 8.35 .
10 Co 8j 18 Co 4i 8.47 .
10 Co 8j 19 Co 4i 4.28 .
10 Co 8j 20 Co 4i 4.33 .
10 Co 8j 21 Co 8j 9.49 .
10 Co 8j 22 Co 8j 7.61 .
10 Co 8j 23 Co 8j 9.90 .
10 Co 8j 24 Co 8j 7.06 .
10 Co 8j 25 Co 8j 3.47 .
10 Co 8j 26 Co 8j 4.93 .
10 Co 8j 27 Co 8j 2.50 .
10 Co 8j 28 Co 8j 5.49 .
10 Co 8j 29 Co 8j 10.77 .
10 Co 8j 30 Co 8j 6.12 .
10 Co 8j 31 Co 8j 10.86 .
10 Co 8j 32 Co 8j 5.95 .
10 Co 8j 33 Co 8j 2.48 .
10 Co 8j 34 Co 8j 6.55 .
10 Co 8j 35 Co 8j 2.57 .
10 Co 8j 36 Co 8j 6.52 .
10 Co 8j 37 Zr 4h 10.24 .
10 Co 8j 38 Zr 4h 3.00 .
10 Co 8j 39 Zr 4h 2.60 .
10 Co 8j 40 Zr 4h 9.40 .
11 Co 8j 12 Co 8j 7.82 .
11 Co 8j 13 Co 8j 11.97 .
11 Co 8j 14 Co 8j 5.41 .
11 Co 8j 15 Co 8j 12.31 .
11 Co 8j 16 Co 8j 4.60 .
11 Co 8j 17 Co 4i 8.35 .
11 Co 8j 18 Co 4i 8.47 .
11 Co 8j 19 Co 4i 4.28 .
11 Co 8j 20 Co 4i 4.33 .
11 Co 8j 21 Co 8j 7.06 .
11 Co 8j 22 Co 8j 9.90 .
11 Co 8j 23 Co 8j 7.61 .
11 Co 8j 24 Co 8j 9.49 .
11 Co 8j 25 Co 8j 5.49 .
11 Co 8j 26 Co 8j 2.50 .
11 Co 8j 27 Co 8j 4.93 .
11 Co 8j 28 Co 8j 3.47 .
11 Co 8j 29 Co 8j 5.95 .
11 Co 8j 30 Co 8j 10.86 .
11 Co 8j 31 Co 8j 6.12 .
11 Co 8j 32 Co 8j 10.77 .
11 Co 8j 33 Co 8j 6.52 .
11 Co 8j 34 Co 8j 2.57 .
11 Co 8j 35 Co 8j 6.55 .
11 Co 8j 36 Co 8j 2.48 .
11 Co 8j 37 Zr 4h 3.00 .
11 Co 8j 38 Zr 4h 10.24 .
11 Co 8j 39 Zr 4h 9.40 .
11 Co 8j 40 Zr 4h 2.60 .
12 Co 8j 13 Co 8j 5.41 .
12 Co 8j 14 Co 8j 11.97 .
12 Co 8j 15 Co 8j 4.60 .
12 Co 8j 16 Co 8j 12.31 .
12 Co 8j 17 Co 4i 8.47 .
12 Co 8j 18 Co 4i 8.35 .
12 Co 8j 19 Co 4i 4.33 .
12 Co 8j 20 Co 4i 4.28 .
12 Co 8j 21 Co 8j 9.90 .
12 Co 8j 22 Co 8j 7.06 .
12 Co 8j 23 Co 8j 9.49 .
12 Co 8j 24 Co 8j 7.61 .
12 Co 8j 25 Co 8j 2.50 .
12 Co 8j 26 Co 8j 5.49 .
12 Co 8j 27 Co 8j 3.47 .
12 Co 8j 28 Co 8j 4.93 .
12 Co 8j 29 Co 8j 10.86 .
12 Co 8j 30 Co 8j 5.95 .
12 Co 8j 31 Co 8j 10.77 .
12 Co 8j 32 Co 8j 6.12 .
12 Co 8j 33 Co 8j 2.57 .
12 Co 8j 34 Co 8j 6.52 .
12 Co 8j 35 Co 8j 2.48 .
12 Co 8j 36 Co 8j 6.55 .
12 Co 8j 37 Zr 4h 10.24 .
12 Co 8j 38 Zr 4h 3.00 .
12 Co 8j 39 Zr 4h 2.60 .
12 Co 8j 40 Zr 4h 9.40 .
13 Co 8j 14 Co 8j 7.82 .
13 Co 8j 15 Co 8j 2.43 .
13 Co 8j 16 Co 8j 7.43 .
13 Co 8j 17 Co 4i 4.33 .
13 Co 8j 18 Co 4i 4.28 .
13 Co 8j 19 Co 4i 8.47 .
13 Co 8j 20 Co 4i 8.35 .
13 Co 8j 21 Co 8j 4.93 .
13 Co 8j 22 Co 8j 3.47 .
13 Co 8j 23 Co 8j 5.49 .
13 Co 8j 24 Co 8j 2.50 .
13 Co 8j 25 Co 8j 7.61 .
13 Co 8j 26 Co 8j 9.49 .
13 Co 8j 27 Co 8j 7.06 .
13 Co 8j 28 Co 8j 9.90 .
13 Co 8j 29 Co 8j 6.55 .
13 Co 8j 30 Co 8j 2.48 .
13 Co 8j 31 Co 8j 6.52 .
13 Co 8j 32 Co 8j 2.57 .
13 Co 8j 33 Co 8j 6.12 .
13 Co 8j 34 Co 8j 10.77 .
13 Co 8j 35 Co 8j 5.95 .
13 Co 8j 36 Co 8j 10.86 .
13 Co 8j 37 Zr 4h 9.40 .
13 Co 8j 38 Zr 4h 2.60 .
13 Co 8j 39 Zr 4h 3.00 .
13 Co 8j 40 Zr 4h 10.24 .
14 Co 8j 15 Co 8j 7.43 .
14 Co 8j 16 Co 8j 2.43 .
14 Co 8j 17 Co 4i 4.28 .
14 Co 8j 18 Co 4i 4.33 .
14 Co 8j 19 Co 4i 8.35 .
14 Co 8j 20 Co 4i 8.47 .
14 Co 8j 21 Co 8j 3.47 .
14 Co 8j 22 Co 8j 4.93 .
14 Co 8j 23 Co 8j 2.50 .
14 Co 8j 24 Co 8j 5.49 .
14 Co 8j 25 Co 8j 9.49 .
14 Co 8j 26 Co 8j 7.61 .
14 Co 8j 27 Co 8j 9.90 .
14 Co 8j 28 Co 8j 7.06 .
14 Co 8j 29 Co 8j 2.48 .
14 Co 8j 30 Co 8j 6.55 .
14 Co 8j 31 Co 8j 2.57 .
14 Co 8j 32 Co 8j 6.52 .
14 Co 8j 33 Co 8j 10.77 .
14 Co 8j 34 Co 8j 6.12 .
14 Co 8j 35 Co 8j 10.86 .
14 Co 8j 36 Co 8j 5.95 .
14 Co 8j 37 Zr 4h 2.60 .
14 Co 8j 38 Zr 4h 9.40 .
14 Co 8j 39 Zr 4h 10.24 .
14 Co 8j 40 Zr 4h 3.00 .
15 Co 8j 16 Co 8j 7.82 .
15 Co 8j 17 Co 4i 4.28 .
15 Co 8j 18 Co 4i 4.33 .
15 Co 8j 19 Co 4i 8.35 .
15 Co 8j 20 Co 4i 8.47 .
15 Co 8j 21 Co 8j 5.49 .
15 Co 8j 22 Co 8j 2.50 .
15 Co 8j 23 Co 8j 4.93 .
15 Co 8j 24 Co 8j 3.47 .
15 Co 8j 25 Co 8j 7.06 .
15 Co 8j 26 Co 8j 9.90 .
15 Co 8j 27 Co 8j 7.61 .
15 Co 8j 28 Co 8j 9.49 .
15 Co 8j 29 Co 8j 6.52 .
15 Co 8j 30 Co 8j 2.57 .
15 Co 8j 31 Co 8j 6.55 .
15 Co 8j 32 Co 8j 2.48 .
15 Co 8j 33 Co 8j 5.95 .
15 Co 8j 34 Co 8j 10.86 .
15 Co 8j 35 Co 8j 6.12 .
15 Co 8j 36 Co 8j 10.77 .
15 Co 8j 37 Zr 4h 9.40 .
15 Co 8j 38 Zr 4h 2.60 .
15 Co 8j 39 Zr 4h 3.00 .
15 Co 8j 40 Zr 4h 10.24 .
16 Co 8j 17 Co 4i 4.33 .
16 Co 8j 18 Co 4i 4.28 .
16 Co 8j 19 Co 4i 8.47 .
16 Co 8j 20 Co 4i 8.35 .
16 Co 8j 21 Co 8j 2.50 .
16 Co 8j 22 Co 8j 5.49 .
16 Co 8j 23 Co 8j 3.47 .
16 Co 8j 24 Co 8j 4.93 .
16 Co 8j 25 Co 8j 9.90 .
16 Co 8j 26 Co 8j 7.06 .
16 Co 8j 27 Co 8j 9.49 .
16 Co 8j 28 Co 8j 7.61 .
16 Co 8j 29 Co 8j 2.57 .
16 Co 8j 30 Co 8j 6.52 .
16 Co 8j 31 Co 8j 2.48 .
16 Co 8j 32 Co 8j 6.55 .
16 Co 8j 33 Co 8j 10.86 .
16 Co 8j 34 Co 8j 5.95 .
16 Co 8j 35 Co 8j 10.77 .
16 Co 8j 36 Co 8j 6.12 .
16 Co 8j 37 Zr 4h 2.60 .
16 Co 8j 38 Zr 4h 9.40 .
16 Co 8j 39 Zr 4h 10.24 .
16 Co 8j 40 Zr 4h 3.00 .
17 Co 4i 18 Co 4i 2.46 .
17 Co 4i 19 Co 4i 12.31 .
17 Co 4i 20 Co 4i 11.97 .
17 Co 4i 21 Co 8j 2.54 .
17 Co 4i 22 Co 8j 2.47 .
17 Co 4i 23 Co 8j 2.47 .
17 Co 4i 24 Co 8j 2.54 .
17 Co 4i 25 Co 8j 10.91 .
17 Co 4i 26 Co 8j 10.82 .
17 Co 4i 27 Co 8j 10.82 .
17 Co 4i 28 Co 8j 10.91 .
17 Co 4i 29 Co 8j 2.45 .
17 Co 4i 30 Co 8j 3.46 .
17 Co 4i 31 Co 8j 3.46 .
17 Co 4i 32 Co 8j 2.45 .
17 Co 4i 33 Co 8j 9.95 .
17 Co 4i 34 Co 8j 9.53 .
17 Co 4i 35 Co 8j 9.53 .
17 Co 4i 36 Co 8j 9.95 .
17 Co 4i 37 Zr 4h 5.63 .
17 Co 4i 38 Zr 4h 5.63 .
17 Co 4i 39 Zr 4h 6.70 .
17 Co 4i 40 Zr 4h 6.70 .
18 Co 4i 19 Co 4i 11.97 .
18 Co 4i 20 Co 4i 12.31 .
18 Co 4i 21 Co 8j 2.47 .
18 Co 4i 22 Co 8j 2.54 .
18 Co 4i 23 Co 8j 2.54 .
18 Co 4i 24 Co 8j 2.47 .
18 Co 4i 25 Co 8j 10.82 .
18 Co 4i 26 Co 8j 10.91 .
18 Co 4i 27 Co 8j 10.91 .
18 Co 4i 28 Co 8j 10.82 .
18 Co 4i 29 Co 8j 3.46 .
18 Co 4i 30 Co 8j 2.45 .
18 Co 4i 31 Co 8j 2.45 .
18 Co 4i 32 Co 8j 3.46 .
18 Co 4i 33 Co 8j 9.53 .
18 Co 4i 34 Co 8j 9.95 .
18 Co 4i 35 Co 8j 9.95 .
18 Co 4i 36 Co 8j 9.53 .
18 Co 4i 37 Zr 4h 5.63 .
18 Co 4i 38 Zr 4h 5.63 .
18 Co 4i 39 Zr 4h 6.70 .
18 Co 4i 40 Zr 4h 6.70 .
19 Co 4i 20 Co 4i 2.46 .
19 Co 4i 21 Co 8j 10.91 .
19 Co 4i 22 Co 8j 10.82 .
19 Co 4i 23 Co 8j 10.82 .
19 Co 4i 24 Co 8j 10.91 .
19 Co 4i 25 Co 8j 2.54 .
19 Co 4i 26 Co 8j 2.47 .
19 Co 4i 27 Co 8j 2.47 .
19 Co 4i 28 Co 8j 2.54 .
19 Co 4i 29 Co 8j 9.95 .
19 Co 4i 30 Co 8j 9.53 .
19 Co 4i 31 Co 8j 9.53 .
19 Co 4i 32 Co 8j 9.95 .
19 Co 4i 33 Co 8j 2.45 .
19 Co 4i 34 Co 8j 3.46 .
19 Co 4i 35 Co 8j 3.46 .
19 Co 4i 36 Co 8j 2.45 .
19 Co 4i 37 Zr 4h 6.70 .
19 Co 4i 38 Zr 4h 6.70 .
19 Co 4i 39 Zr 4h 5.63 .
19 Co 4i 40 Zr 4h 5.63 .
20 Co 4i 21 Co 8j 10.82 .
20 Co 4i 22 Co 8j 10.91 .
20 Co 4i 23 Co 8j 10.91 .
20 Co 4i 24 Co 8j 10.82 .
20 Co 4i 25 Co 8j 2.47 .
20 Co 4i 26 Co 8j 2.54 .
20 Co 4i 27 Co 8j 2.54 .
20 Co 4i 28 Co 8j 2.47 .
20 Co 4i 29 Co 8j 9.53 .
20 Co 4i 30 Co 8j 9.95 .
20 Co 4i 31 Co 8j 9.95 .
20 Co 4i 32 Co 8j 9.53 .
20 Co 4i 33 Co 8j 3.46 .
20 Co 4i 34 Co 8j 2.45 .
20 Co 4i 35 Co 8j 2.45 .
20 Co 4i 36 Co 8j 3.46 .
20 Co 4i 37 Zr 4h 6.70 .
20 Co 4i 38 Zr 4h 6.70 .
20 Co 4i 39 Zr 4h 5.63 .
20 Co 4i 40 Zr 4h 5.63 .
21 Co 8j 22 Co 8j 3.42 .
21 Co 8j 23 Co 8j 2.40 .
21 Co 8j 24 Co 8j 2.44 .
21 Co 8j 25 Co 8j 12.31 .
21 Co 8j 26 Co 8j 9.54 .
21 Co 8j 27 Co 8j 11.97 .
21 Co 8j 28 Co 8j 9.96 .
21 Co 8j 29 Co 8j 2.56 .
21 Co 8j 30 Co 8j 4.25 .
21 Co 8j 31 Co 8j 2.48 .
21 Co 8j 32 Co 8j 4.30 .
21 Co 8j 33 Co 8j 10.90 .
21 Co 8j 34 Co 8j 8.40 .
21 Co 8j 35 Co 8j 10.81 .
21 Co 8j 36 Co 8j 8.51 .
21 Co 8j 37 Zr 4h 4.67 .
21 Co 8j 38 Zr 4h 6.97 .
21 Co 8j 39 Zr 4h 7.77 .
21 Co 8j 40 Zr 4h 5.38 .
22 Co 8j 23 Co 8j 2.44 .
22 Co 8j 24 Co 8j 2.40 .
22 Co 8j 25 Co 8j 9.54 .
22 Co 8j 26 Co 8j 12.31 .
22 Co 8j 27 Co 8j 9.96 .
22 Co 8j 28 Co 8j 11.97 .
22 Co 8j 29 Co 8j 4.25 .
22 Co 8j 30 Co 8j 2.56 .
22 Co 8j 31 Co 8j 4.30 .
22 Co 8j 32 Co 8j 2.48 .
22 Co 8j 33 Co 8j 8.40 .
22 Co 8j 34 Co 8j 10.90 .
22 Co 8j 35 Co 8j 8.51 .
22 Co 8j 36 Co 8j 10.81 .
22 Co 8j 37 Zr 4h 6.97 .
22 Co 8j 38 Zr 4h 4.67 .
22 Co 8j 39 Zr 4h 5.38 .
22 Co 8j 40 Zr 4h 7.77 .
23 Co 8j 24 Co 8j 3.42 .
23 Co 8j 25 Co 8j 11.97 .
23 Co 8j 26 Co 8j 9.96 .
23 Co 8j 27 Co 8j 12.31 .
23 Co 8j 28 Co 8j 9.54 .
23 Co 8j 29 Co 8j 2.48 .
23 Co 8j 30 Co 8j 4.30 .
23 Co 8j 31 Co 8j 2.56 .
23 Co 8j 32 Co 8j 4.25 .
23 Co 8j 33 Co 8j 10.81 .
23 Co 8j 34 Co 8j 8.51 .
23 Co 8j 35 Co 8j 10.90 .
23 Co 8j 36 Co 8j 8.40 .
23 Co 8j 37 Zr 4h 4.67 .
23 Co 8j 38 Zr 4h 6.97 .
23 Co 8j 39 Zr 4h 7.77 .
23 Co 8j 40 Zr 4h 5.38 .
24 Co 8j 25 Co 8j 9.96 .
24 Co 8j 26 Co 8j 11.97 .
24 Co 8j 27 Co 8j 9.54 .
24 Co 8j 28 Co 8j 12.31 .
24 Co 8j 29 Co 8j 4.30 .
24 Co 8j 30 Co 8j 2.48 .
24 Co 8j 31 Co 8j 4.25 .
24 Co 8j 32 Co 8j 2.56 .
24 Co 8j 33 Co 8j 8.51 .
24 Co 8j 34 Co 8j 10.81 .
24 Co 8j 35 Co 8j 8.40 .
24 Co 8j 36 Co 8j 10.90 .
24 Co 8j 37 Zr 4h 6.97 .
24 Co 8j 38 Zr 4h 4.67 .
24 Co 8j 39 Zr 4h 5.38 .
24 Co 8j 40 Zr 4h 7.77 .
25 Co 8j 26 Co 8j 3.42 .
25 Co 8j 27 Co 8j 2.40 .
25 Co 8j 28 Co 8j 2.44 .
25 Co 8j 29 Co 8j 10.90 .
25 Co 8j 30 Co 8j 8.40 .
25 Co 8j 31 Co 8j 10.81 .
25 Co 8j 32 Co 8j 8.51 .
25 Co 8j 33 Co 8j 2.56 .
25 Co 8j 34 Co 8j 4.25 .
25 Co 8j 35 Co 8j 2.48 .
25 Co 8j 36 Co 8j 4.30 .
25 Co 8j 37 Zr 4h 7.77 .
25 Co 8j 38 Zr 4h 5.38 .
25 Co 8j 39 Zr 4h 4.67 .
25 Co 8j 40 Zr 4h 6.97 .
26 Co 8j 27 Co 8j 2.44 .
26 Co 8j 28 Co 8j 2.40 .
26 Co 8j 29 Co 8j 8.40 .
26 Co 8j 30 Co 8j 10.90 .
26 Co 8j 31 Co 8j 8.51 .
26 Co 8j 32 Co 8j 10.81 .
26 Co 8j 33 Co 8j 4.25 .
26 Co 8j 34 Co 8j 2.56 .
26 Co 8j 35 Co 8j 4.30 .
26 Co 8j 36 Co 8j 2.48 .
26 Co 8j 37 Zr 4h 5.38 .
26 Co 8j 38 Zr 4h 7.77 .
26 Co 8j 39 Zr 4h 6.97 .
26 Co 8j 40 Zr 4h 4.67 .
27 Co 8j 28 Co 8j 3.42 .
27 Co 8j 29 Co 8j 10.81 .
27 Co 8j 30 Co 8j 8.51 .
27 Co 8j 31 Co 8j 10.90 .
27 Co 8j 32 Co 8j 8.40 .
27 Co 8j 33 Co 8j 2.48 .
27 Co 8j 34 Co 8j 4.30 .
27 Co 8j 35 Co 8j 2.56 .
27 Co 8j 36 Co 8j 4.25 .
27 Co 8j 37 Zr 4h 7.77 .
27 Co 8j 38 Zr 4h 5.38 .
27 Co 8j 39 Zr 4h 4.67 .
27 Co 8j 40 Zr 4h 6.97 .
28 Co 8j 29 Co 8j 8.51 .
28 Co 8j 30 Co 8j 10.81 .
28 Co 8j 31 Co 8j 8.40 .
28 Co 8j 32 Co 8j 10.90 .
28 Co 8j 33 Co 8j 4.30 .
28 Co 8j 34 Co 8j 2.48 .
28 Co 8j 35 Co 8j 4.25 .
28 Co 8j 36 Co 8j 2.56 .
28 Co 8j 37 Zr 4h 5.38 .
28 Co 8j 38 Zr 4h 7.77 .
28 Co 8j 39 Zr 4h 6.97 .
28 Co 8j 40 Zr 4h 4.67 .
29 Co 8j 30 Co 8j 5.47 .
29 Co 8j 31 Co 8j 2.45 .
29 Co 8j 32 Co 8j 4.90 .
29 Co 8j 33 Co 8j 12.31 .
29 Co 8j 34 Co 8j 7.09 .
29 Co 8j 35 Co 8j 11.97 .
29 Co 8j 36 Co 8j 7.65 .
29 Co 8j 37 Zr 4h 3.28 .
29 Co 8j 38 Zr 4h 8.03 .
29 Co 8j 39 Zr 4h 9.08 .
29 Co 8j 40 Zr 4h 4.39 .
30 Co 8j 31 Co 8j 4.90 .
30 Co 8j 32 Co 8j 2.45 .
30 Co 8j 33 Co 8j 7.09 .
30 Co 8j 34 Co 8j 12.31 .
30 Co 8j 35 Co 8j 7.65 .
30 Co 8j 36 Co 8j 11.97 .
30 Co 8j 37 Zr 4h 8.03 .
30 Co 8j 38 Zr 4h 3.28 .
30 Co 8j 39 Zr 4h 4.39 .
30 Co 8j 40 Zr 4h 9.08 .
31 Co 8j 32 Co 8j 5.47 .
31 Co 8j 33 Co 8j 11.97 .
31 Co 8j 34 Co 8j 7.65 .
31 Co 8j 35 Co 8j 12.31 .
31 Co 8j 36 Co 8j 7.09 .
31 Co 8j 37 Zr 4h 3.28 .
31 Co 8j 38 Zr 4h 8.03 .
31 Co 8j 39 Zr 4h 9.08 .
31 Co 8j 40 Zr 4h 4.39 .
32 Co 8j 33 Co 8j 7.65 .
32 Co 8j 34 Co 8j 11.97 .
32 Co 8j 35 Co 8j 7.09 .
32 Co 8j 36 Co 8j 12.31 .
32 Co 8j 37 Zr 4h 8.03 .
32 Co 8j 38 Zr 4h 3.28 .
32 Co 8j 39 Zr 4h 4.39 .
32 Co 8j 40 Zr 4h 9.08 .
33 Co 8j 34 Co 8j 5.47 .
33 Co 8j 35 Co 8j 2.45 .
33 Co 8j 36 Co 8j 4.90 .
33 Co 8j 37 Zr 4h 9.08 .
33 Co 8j 38 Zr 4h 4.39 .
33 Co 8j 39 Zr 4h 3.28 .
33 Co 8j 40 Zr 4h 8.03 .
34 Co 8j 35 Co 8j 4.90 .
34 Co 8j 36 Co 8j 2.45 .
34 Co 8j 37 Zr 4h 4.39 .
34 Co 8j 38 Zr 4h 9.08 .
34 Co 8j 39 Zr 4h 8.03 .
34 Co 8j 40 Zr 4h 3.28 .
35 Co 8j 36 Co 8j 5.47 .
35 Co 8j 37 Zr 4h 9.08 .
35 Co 8j 38 Zr 4h 4.39 .
35 Co 8j 39 Zr 4h 3.28 .
35 Co 8j 40 Zr 4h 8.03 .
36 Co 8j 37 Zr 4h 4.39 .
36 Co 8j 38 Zr 4h 9.08 .
36 Co 8j 39 Zr 4h 8.03 .
36 Co 8j 40 Zr 4h 3.28 .
37 Zr 4h 38 Zr 4h 10.99 .
37 Zr 4h 39 Zr 4h 12.31 .
37 Zr 4h 40 Zr 4h 3.13 .
38 Zr 4h 39 Zr 4h 3.13 .
38 Zr 4h 40 Zr 4h 12.31 .
39 Zr 4h 40 Zr 4h 10.99 .
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) = (12, 2, 18) 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: