Material:

ZrCo6N

ID:

MMD-674

Explore database:

Compounds with the same formula: ZrCo6N (1 entry 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

ZrCo6N

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

8

Structure search

AGA search

Lattice parameters:

a (Å)

7.5135

b (Å)

3.5730

c (Å)

15.0206

α (deg.)

90.000

β (deg.)

108.865

γ (deg.)

90.000

Volume (Å3)

381.581

Density (g/cm3)

7.987

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-293.0 meV/atom

Formation energy above hull

180.6 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: ZrCo6N

1 entry 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

35.96 μB/cell

Averaged magnetic moment

1.12 μB/atom

Magnetic polarization, Js = μ0Ms

1.10 T (= 875.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.04 MJ/m3 (= 0.11 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.18 MJ/m3 (= -0.42 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.22 MJ/m3 (= -0.53 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.22

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4i 0.887690 0.000000 0.067280 0.02 . .
2 N 4i 0.112310 0.000000 0.932720 0.02 . .
3 N 4i 0.387690 0.500000 0.067280 0.02 . .
4 N 4i 0.612310 0.500000 0.932720 0.02 . .
5 Co 4i 0.828020 0.000000 0.638670 1.53 . .
6 Co 4i 0.171980 0.000000 0.361330 1.53 . .
7 Co 4i 0.328020 0.500000 0.638670 1.53 . .
8 Co 4i 0.671980 0.500000 0.361330 1.53 . .
9 Co 4i 0.980020 0.000000 0.198350 1.19 . .
10 Co 4i 0.019980 0.000000 0.801650 1.19 . .
11 Co 4i 0.480020 0.500000 0.198350 1.19 . .
12 Co 4i 0.519980 0.500000 0.801650 1.19 . .
13 Co 4i 0.366980 0.000000 0.528730 1.63 . .
14 Co 4i 0.633020 0.000000 0.471270 1.63 . .
15 Co 4i 0.866980 0.500000 0.528730 1.63 . .
16 Co 4i 0.133020 0.500000 0.471270 1.63 . .
17 Co 4i 0.097960 0.000000 0.584290 1.60 . .
18 Co 4i 0.902040 0.000000 0.415710 1.60 . .
19 Co 4i 0.597960 0.500000 0.584290 1.60 . .
20 Co 4i 0.402040 0.500000 0.415710 1.60 . .
21 Co 4i 0.434650 0.000000 0.300780 1.58 . .
22 Co 4i 0.565350 0.000000 0.699220 1.58 . .
23 Co 4i 0.934650 0.500000 0.300780 1.58 . .
24 Co 4i 0.065350 0.500000 0.699220 1.58 . .
25 Co 4i 0.292750 0.000000 0.749490 1.59 . .
26 Co 4i 0.707250 0.000000 0.250510 1.59 . .
27 Co 4i 0.792750 0.500000 0.749490 1.59 . .
28 Co 4i 0.207250 0.500000 0.250510 1.59 . .
29 Zr 4i 0.214120 0.000000 0.084530 -0.08 . .
30 Zr 4i 0.785880 0.000000 0.915470 -0.08 . .
31 Zr 4i 0.714120 0.500000 0.084530 -0.08 . .
32 Zr 4i 0.285880 0.500000 0.915470 -0.08 . .
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 4i 2 N 4i 3.02 .
1 N 4i 3 N 4i 4.16 .
1 N 4i 4 N 4i 2.98 .
1 N 4i 5 Co 4i 6.31 .
1 N 4i 6 Co 4i 4.24 .
1 N 4i 7 Co 4i 6.69 .
1 N 4i 8 Co 4i 5.47 .
1 N 4i 9 Co 4i 1.86 .
1 N 4i 10 Co 4i 4.41 .
1 N 4i 11 Co 4i 4.51 .
1 N 4i 12 Co 4i 4.43 .
1 N 4i 13 Co 4i 6.70 .
1 N 4i 14 Co 4i 6.80 .
1 N 4i 15 Co 4i 7.21 .
1 N 4i 16 Co 4i 6.01 .
1 N 4i 17 Co 4i 7.41 .
1 N 4i 18 Co 4i 5.20 .
1 N 4i 19 Co 4i 7.10 .
1 N 4i 20 Co 4i 5.70 .
1 N 4i 21 Co 4i 4.46 .
1 N 4i 22 Co 4i 5.27 .
1 N 4i 23 Co 4i 3.85 .
1 N 4i 24 Co 4i 6.35 .
1 N 4i 25 Co 4i 5.38 .
1 N 4i 26 Co 4i 3.44 .
1 N 4i 27 Co 4i 4.93 .
1 N 4i 28 Co 4i 3.50 .
1 N 4i 29 Zr 4i 2.38 .
1 N 4i 30 Zr 4i 2.16 .
1 N 4i 31 Zr 4i 2.28 .
1 N 4i 32 Zr 4i 4.66 .
2 N 4i 3 N 4i 2.98 .
2 N 4i 4 N 4i 4.16 .
2 N 4i 5 Co 4i 4.24 .
2 N 4i 6 Co 4i 6.31 .
2 N 4i 7 Co 4i 5.47 .
2 N 4i 8 Co 4i 6.69 .
2 N 4i 9 Co 4i 4.41 .
2 N 4i 10 Co 4i 1.86 .
2 N 4i 11 Co 4i 4.43 .
2 N 4i 12 Co 4i 4.51 .
2 N 4i 13 Co 4i 6.80 .
2 N 4i 14 Co 4i 6.70 .
2 N 4i 15 Co 4i 6.01 .
2 N 4i 16 Co 4i 7.21 .
2 N 4i 17 Co 4i 5.20 .
2 N 4i 18 Co 4i 7.41 .
2 N 4i 19 Co 4i 5.70 .
2 N 4i 20 Co 4i 7.10 .
2 N 4i 21 Co 4i 5.27 .
2 N 4i 22 Co 4i 4.46 .
2 N 4i 23 Co 4i 6.35 .
2 N 4i 24 Co 4i 3.85 .
2 N 4i 25 Co 4i 3.44 .
2 N 4i 26 Co 4i 5.38 .
2 N 4i 27 Co 4i 3.50 .
2 N 4i 28 Co 4i 4.93 .
2 N 4i 29 Zr 4i 2.16 .
2 N 4i 30 Zr 4i 2.38 .
2 N 4i 31 Zr 4i 4.66 .
2 N 4i 32 Zr 4i 2.28 .
3 N 4i 4 N 4i 3.02 .
3 N 4i 5 Co 4i 6.69 .
3 N 4i 6 Co 4i 5.47 .
3 N 4i 7 Co 4i 6.31 .
3 N 4i 8 Co 4i 4.24 .
3 N 4i 9 Co 4i 4.51 .
3 N 4i 10 Co 4i 4.43 .
3 N 4i 11 Co 4i 1.86 .
3 N 4i 12 Co 4i 4.41 .
3 N 4i 13 Co 4i 7.21 .
3 N 4i 14 Co 4i 6.01 .
3 N 4i 15 Co 4i 6.70 .
3 N 4i 16 Co 4i 6.80 .
3 N 4i 17 Co 4i 7.10 .
3 N 4i 18 Co 4i 5.70 .
3 N 4i 19 Co 4i 7.41 .
3 N 4i 20 Co 4i 5.20 .
3 N 4i 21 Co 4i 3.85 .
3 N 4i 22 Co 4i 6.35 .
3 N 4i 23 Co 4i 4.46 .
3 N 4i 24 Co 4i 5.27 .
3 N 4i 25 Co 4i 4.93 .
3 N 4i 26 Co 4i 3.50 .
3 N 4i 27 Co 4i 5.38 .
3 N 4i 28 Co 4i 3.44 .
3 N 4i 29 Zr 4i 2.28 .
3 N 4i 30 Zr 4i 4.66 .
3 N 4i 31 Zr 4i 2.38 .
3 N 4i 32 Zr 4i 2.16 .
4 N 4i 5 Co 4i 5.47 .
4 N 4i 6 Co 4i 6.69 .
4 N 4i 7 Co 4i 4.24 .
4 N 4i 8 Co 4i 6.31 .
4 N 4i 9 Co 4i 4.43 .
4 N 4i 10 Co 4i 4.51 .
4 N 4i 11 Co 4i 4.41 .
4 N 4i 12 Co 4i 1.86 .
4 N 4i 13 Co 4i 6.01 .
4 N 4i 14 Co 4i 7.21 .
4 N 4i 15 Co 4i 6.80 .
4 N 4i 16 Co 4i 6.70 .
4 N 4i 17 Co 4i 5.70 .
4 N 4i 18 Co 4i 7.10 .
4 N 4i 19 Co 4i 5.20 .
4 N 4i 20 Co 4i 7.41 .
4 N 4i 21 Co 4i 6.35 .
4 N 4i 22 Co 4i 3.85 .
4 N 4i 23 Co 4i 5.27 .
4 N 4i 24 Co 4i 4.46 .
4 N 4i 25 Co 4i 3.50 .
4 N 4i 26 Co 4i 4.93 .
4 N 4i 27 Co 4i 3.44 .
4 N 4i 28 Co 4i 5.38 .
4 N 4i 29 Zr 4i 4.66 .
4 N 4i 30 Zr 4i 2.28 .
4 N 4i 31 Zr 4i 2.16 .
4 N 4i 32 Zr 4i 2.38 .
5 Co 4i 6 Co 4i 5.33 .
5 Co 4i 7 Co 4i 4.16 .
5 Co 4i 8 Co 4i 4.33 .
5 Co 4i 9 Co 4i 7.07 .
5 Co 4i 10 Co 4i 2.41 .
5 Co 4i 11 Co 4i 6.53 .
5 Co 4i 12 Co 4i 4.27 .
5 Co 4i 13 Co 4i 3.32 .
5 Co 4i 14 Co 4i 2.47 .
5 Co 4i 15 Co 4i 2.51 .
5 Co 4i 16 Co 4i 4.30 .
5 Co 4i 17 Co 4i 2.42 .
5 Co 4i 18 Co 4i 3.57 .
5 Co 4i 19 Co 4i 2.44 .
5 Co 4i 20 Co 4i 4.21 .
5 Co 4i 21 Co 4i 4.98 .
5 Co 4i 22 Co 4i 2.43 .
5 Co 4i 23 Co 4i 5.68 .
5 Co 4i 24 Co 4i 2.48 .
5 Co 4i 25 Co 4i 3.35 .
5 Co 4i 26 Co 4i 5.60 .
5 Co 4i 27 Co 4i 2.51 .
5 Co 4i 28 Co 4i 6.43 .
5 Co 4i 29 Zr 4i 6.38 .
5 Co 4i 30 Zr 4i 4.27 .
5 Co 4i 31 Zr 4i 7.24 .
5 Co 4i 32 Zr 4i 4.80 .
6 Co 4i 7 Co 4i 4.33 .
6 Co 4i 8 Co 4i 4.16 .
6 Co 4i 9 Co 4i 2.41 .
6 Co 4i 10 Co 4i 7.07 .
6 Co 4i 11 Co 4i 4.27 .
6 Co 4i 12 Co 4i 6.53 .
6 Co 4i 13 Co 4i 2.47 .
6 Co 4i 14 Co 4i 3.32 .
6 Co 4i 15 Co 4i 4.30 .
6 Co 4i 16 Co 4i 2.51 .
6 Co 4i 17 Co 4i 3.57 .
6 Co 4i 18 Co 4i 2.42 .
6 Co 4i 19 Co 4i 4.21 .
6 Co 4i 20 Co 4i 2.44 .
6 Co 4i 21 Co 4i 2.43 .
6 Co 4i 22 Co 4i 4.98 .
6 Co 4i 23 Co 4i 2.48 .
6 Co 4i 24 Co 4i 5.68 .
6 Co 4i 25 Co 4i 5.60 .
6 Co 4i 26 Co 4i 3.35 .
6 Co 4i 27 Co 4i 6.43 .
6 Co 4i 28 Co 4i 2.51 .
6 Co 4i 29 Zr 4i 4.27 .
6 Co 4i 30 Zr 4i 6.38 .
6 Co 4i 31 Zr 4i 4.80 .
6 Co 4i 32 Zr 4i 7.24 .
7 Co 4i 8 Co 4i 5.33 .
7 Co 4i 9 Co 4i 6.53 .
7 Co 4i 10 Co 4i 4.27 .
7 Co 4i 11 Co 4i 7.07 .
7 Co 4i 12 Co 4i 2.41 .
7 Co 4i 13 Co 4i 2.51 .
7 Co 4i 14 Co 4i 4.30 .
7 Co 4i 15 Co 4i 3.32 .
7 Co 4i 16 Co 4i 2.47 .
7 Co 4i 17 Co 4i 2.44 .
7 Co 4i 18 Co 4i 4.21 .
7 Co 4i 19 Co 4i 2.42 .
7 Co 4i 20 Co 4i 3.57 .
7 Co 4i 21 Co 4i 5.68 .
7 Co 4i 22 Co 4i 2.48 .
7 Co 4i 23 Co 4i 4.98 .
7 Co 4i 24 Co 4i 2.43 .
7 Co 4i 25 Co 4i 2.51 .
7 Co 4i 26 Co 4i 6.43 .
7 Co 4i 27 Co 4i 3.35 .
7 Co 4i 28 Co 4i 5.60 .
7 Co 4i 29 Zr 4i 7.24 .
7 Co 4i 30 Zr 4i 4.80 .
7 Co 4i 31 Zr 4i 6.38 .
7 Co 4i 32 Zr 4i 4.27 .
8 Co 4i 9 Co 4i 4.27 .
8 Co 4i 10 Co 4i 6.53 .
8 Co 4i 11 Co 4i 2.41 .
8 Co 4i 12 Co 4i 7.07 .
8 Co 4i 13 Co 4i 4.30 .
8 Co 4i 14 Co 4i 2.51 .
8 Co 4i 15 Co 4i 2.47 .
8 Co 4i 16 Co 4i 3.32 .
8 Co 4i 17 Co 4i 4.21 .
8 Co 4i 18 Co 4i 2.44 .
8 Co 4i 19 Co 4i 3.57 .
8 Co 4i 20 Co 4i 2.42 .
8 Co 4i 21 Co 4i 2.48 .
8 Co 4i 22 Co 4i 5.68 .
8 Co 4i 23 Co 4i 2.43 .
8 Co 4i 24 Co 4i 4.98 .
8 Co 4i 25 Co 4i 6.43 .
8 Co 4i 26 Co 4i 2.51 .
8 Co 4i 27 Co 4i 5.60 .
8 Co 4i 28 Co 4i 3.35 .
8 Co 4i 29 Zr 4i 4.80 .
8 Co 4i 30 Zr 4i 7.24 .
8 Co 4i 31 Zr 4i 4.27 .
8 Co 4i 32 Zr 4i 6.38 .
9 Co 4i 10 Co 4i 6.06 .
9 Co 4i 11 Co 4i 4.16 .
9 Co 4i 12 Co 4i 6.11 .
9 Co 4i 13 Co 4i 4.87 .
9 Co 4i 14 Co 4i 5.28 .
9 Co 4i 15 Co 4i 5.59 .
9 Co 4i 16 Co 4i 4.27 .
9 Co 4i 17 Co 4i 5.57 .
9 Co 4i 18 Co 4i 3.50 .
9 Co 4i 19 Co 4i 6.40 .
9 Co 4i 20 Co 4i 4.15 .
9 Co 4i 21 Co 4i 3.26 .
9 Co 4i 22 Co 4i 7.13 .
9 Co 4i 23 Co 4i 2.45 .
9 Co 4i 24 Co 4i 7.56 .
9 Co 4i 25 Co 4i 7.04 .
9 Co 4i 26 Co 4i 2.42 .
9 Co 4i 27 Co 4i 6.67 .
9 Co 4i 28 Co 4i 2.42 .
9 Co 4i 29 Zr 4i 2.82 .
9 Co 4i 30 Zr 4i 4.02 .
9 Co 4i 31 Zr 4i 2.81 .
9 Co 4i 32 Zr 4i 5.73 .
10 Co 4i 11 Co 4i 6.11 .
10 Co 4i 12 Co 4i 4.16 .
10 Co 4i 13 Co 4i 5.28 .
10 Co 4i 14 Co 4i 4.87 .
10 Co 4i 15 Co 4i 4.27 .
10 Co 4i 16 Co 4i 5.59 .
10 Co 4i 17 Co 4i 3.50 .
10 Co 4i 18 Co 4i 5.57 .
10 Co 4i 19 Co 4i 4.15 .
10 Co 4i 20 Co 4i 6.40 .
10 Co 4i 21 Co 4i 7.13 .
10 Co 4i 22 Co 4i 3.26 .
10 Co 4i 23 Co 4i 7.56 .
10 Co 4i 24 Co 4i 2.45 .
10 Co 4i 25 Co 4i 2.42 .
10 Co 4i 26 Co 4i 7.04 .
10 Co 4i 27 Co 4i 2.42 .
10 Co 4i 28 Co 4i 6.67 .
10 Co 4i 29 Zr 4i 4.02 .
10 Co 4i 30 Zr 4i 2.82 .
10 Co 4i 31 Zr 4i 5.73 .
10 Co 4i 32 Zr 4i 2.81 .
11 Co 4i 12 Co 4i 6.06 .
11 Co 4i 13 Co 4i 5.59 .
11 Co 4i 14 Co 4i 4.27 .
11 Co 4i 15 Co 4i 4.87 .
11 Co 4i 16 Co 4i 5.28 .
11 Co 4i 17 Co 4i 6.40 .
11 Co 4i 18 Co 4i 4.15 .
11 Co 4i 19 Co 4i 5.57 .
11 Co 4i 20 Co 4i 3.50 .
11 Co 4i 21 Co 4i 2.45 .
11 Co 4i 22 Co 4i 7.56 .
11 Co 4i 23 Co 4i 3.26 .
11 Co 4i 24 Co 4i 7.13 .
11 Co 4i 25 Co 4i 6.67 .
11 Co 4i 26 Co 4i 2.42 .
11 Co 4i 27 Co 4i 7.04 .
11 Co 4i 28 Co 4i 2.42 .
11 Co 4i 29 Zr 4i 2.81 .
11 Co 4i 30 Zr 4i 5.73 .
11 Co 4i 31 Zr 4i 2.82 .
11 Co 4i 32 Zr 4i 4.02 .
12 Co 4i 13 Co 4i 4.27 .
12 Co 4i 14 Co 4i 5.59 .
12 Co 4i 15 Co 4i 5.28 .
12 Co 4i 16 Co 4i 4.87 .
12 Co 4i 17 Co 4i 4.15 .
12 Co 4i 18 Co 4i 6.40 .
12 Co 4i 19 Co 4i 3.50 .
12 Co 4i 20 Co 4i 5.57 .
12 Co 4i 21 Co 4i 7.56 .
12 Co 4i 22 Co 4i 2.45 .
12 Co 4i 23 Co 4i 7.13 .
12 Co 4i 24 Co 4i 3.26 .
12 Co 4i 25 Co 4i 2.42 .
12 Co 4i 26 Co 4i 6.67 .
12 Co 4i 27 Co 4i 2.42 .
12 Co 4i 28 Co 4i 7.04 .
12 Co 4i 29 Zr 4i 5.73 .
12 Co 4i 30 Zr 4i 2.81 .
12 Co 4i 31 Zr 4i 4.02 .
12 Co 4i 32 Zr 4i 2.82 .
13 Co 4i 14 Co 4i 2.42 .
13 Co 4i 15 Co 4i 4.16 .
13 Co 4i 16 Co 4i 2.46 .
13 Co 4i 17 Co 4i 2.42 .
13 Co 4i 18 Co 4i 3.35 .
13 Co 4i 19 Co 4i 2.44 .
13 Co 4i 20 Co 4i 2.54 .
13 Co 4i 21 Co 4i 3.62 .
13 Co 4i 22 Co 4i 2.51 .
13 Co 4i 23 Co 4i 4.27 .
13 Co 4i 24 Co 4i 4.32 .
13 Co 4i 25 Co 4i 3.54 .
13 Co 4i 26 Co 4i 5.35 .
13 Co 4i 27 Co 4i 4.19 .
13 Co 4i 28 Co 4i 4.34 .
13 Co 4i 29 Zr 4i 6.39 .
13 Co 4i 30 Zr 4i 5.64 .
13 Co 4i 31 Zr 4i 7.11 .
13 Co 4i 32 Zr 4i 6.29 .
14 Co 4i 15 Co 4i 2.46 .
14 Co 4i 16 Co 4i 4.16 .
14 Co 4i 17 Co 4i 3.35 .
14 Co 4i 18 Co 4i 2.42 .
14 Co 4i 19 Co 4i 2.54 .
14 Co 4i 20 Co 4i 2.44 .
14 Co 4i 21 Co 4i 2.51 .
14 Co 4i 22 Co 4i 3.62 .
14 Co 4i 23 Co 4i 4.32 .
14 Co 4i 24 Co 4i 4.27 .
14 Co 4i 25 Co 4i 5.35 .
14 Co 4i 26 Co 4i 3.54 .
14 Co 4i 27 Co 4i 4.34 .
14 Co 4i 28 Co 4i 4.19 .
14 Co 4i 29 Zr 4i 5.64 .
14 Co 4i 30 Zr 4i 6.39 .
14 Co 4i 31 Zr 4i 6.29 .
14 Co 4i 32 Zr 4i 7.11 .
15 Co 4i 16 Co 4i 2.42 .
15 Co 4i 17 Co 4i 2.44 .
15 Co 4i 18 Co 4i 2.54 .
15 Co 4i 19 Co 4i 2.42 .
15 Co 4i 20 Co 4i 3.35 .
15 Co 4i 21 Co 4i 4.27 .
15 Co 4i 22 Co 4i 4.32 .
15 Co 4i 23 Co 4i 3.62 .
15 Co 4i 24 Co 4i 2.51 .
15 Co 4i 25 Co 4i 4.19 .
15 Co 4i 26 Co 4i 4.34 .
15 Co 4i 27 Co 4i 3.54 .
15 Co 4i 28 Co 4i 5.35 .
15 Co 4i 29 Zr 4i 7.11 .
15 Co 4i 30 Zr 4i 6.29 .
15 Co 4i 31 Zr 4i 6.39 .
15 Co 4i 32 Zr 4i 5.64 .
16 Co 4i 17 Co 4i 2.54 .
16 Co 4i 18 Co 4i 2.44 .
16 Co 4i 19 Co 4i 3.35 .
16 Co 4i 20 Co 4i 2.42 .
16 Co 4i 21 Co 4i 4.32 .
16 Co 4i 22 Co 4i 4.27 .
16 Co 4i 23 Co 4i 2.51 .
16 Co 4i 24 Co 4i 3.62 .
16 Co 4i 25 Co 4i 4.34 .
16 Co 4i 26 Co 4i 4.19 .
16 Co 4i 27 Co 4i 5.35 .
16 Co 4i 28 Co 4i 3.54 .
16 Co 4i 29 Zr 4i 6.29 .
16 Co 4i 30 Zr 4i 7.11 .
16 Co 4i 31 Zr 4i 5.64 .
16 Co 4i 32 Zr 4i 6.39 .
17 Co 4i 18 Co 4i 2.48 .
17 Co 4i 19 Co 4i 4.16 .
17 Co 4i 20 Co 4i 4.31 .
17 Co 4i 21 Co 4i 5.41 .
17 Co 4i 22 Co 4i 3.38 .
17 Co 4i 23 Co 4i 4.41 .
17 Co 4i 24 Co 4i 2.55 .
17 Co 4i 25 Co 4i 2.44 .
17 Co 4i 26 Co 4i 4.92 .
17 Co 4i 27 Co 4i 4.28 .
17 Co 4i 28 Co 4i 5.63 .
17 Co 4i 29 Zr 4i 7.28 .
17 Co 4i 30 Zr 4i 5.90 .
17 Co 4i 31 Zr 4i 7.34 .
17 Co 4i 32 Zr 4i 5.04 .
18 Co 4i 19 Co 4i 4.31 .
18 Co 4i 20 Co 4i 4.16 .
18 Co 4i 21 Co 4i 3.38 .
18 Co 4i 22 Co 4i 5.41 .
18 Co 4i 23 Co 4i 2.55 .
18 Co 4i 24 Co 4i 4.41 .
18 Co 4i 25 Co 4i 4.92 .
18 Co 4i 26 Co 4i 2.44 .
18 Co 4i 27 Co 4i 5.63 .
18 Co 4i 28 Co 4i 4.28 .
18 Co 4i 29 Zr 4i 5.90 .
18 Co 4i 30 Zr 4i 7.28 .
18 Co 4i 31 Zr 4i 5.04 .
18 Co 4i 32 Zr 4i 7.34 .
19 Co 4i 20 Co 4i 2.48 .
19 Co 4i 21 Co 4i 4.41 .
19 Co 4i 22 Co 4i 2.55 .
19 Co 4i 23 Co 4i 5.41 .
19 Co 4i 24 Co 4i 3.38 .
19 Co 4i 25 Co 4i 4.28 .
19 Co 4i 26 Co 4i 5.63 .
19 Co 4i 27 Co 4i 2.44 .
19 Co 4i 28 Co 4i 4.92 .
19 Co 4i 29 Zr 4i 7.34 .
19 Co 4i 30 Zr 4i 5.04 .
19 Co 4i 31 Zr 4i 7.28 .
19 Co 4i 32 Zr 4i 5.90 .
20 Co 4i 21 Co 4i 2.55 .
20 Co 4i 22 Co 4i 4.41 .
20 Co 4i 23 Co 4i 3.38 .
20 Co 4i 24 Co 4i 5.41 .
20 Co 4i 25 Co 4i 5.63 .
20 Co 4i 26 Co 4i 4.28 .
20 Co 4i 27 Co 4i 4.92 .
20 Co 4i 28 Co 4i 2.44 .
20 Co 4i 29 Zr 4i 5.04 .
20 Co 4i 30 Zr 4i 7.34 .
20 Co 4i 31 Zr 4i 5.90 .
20 Co 4i 32 Zr 4i 7.28 .
21 Co 4i 22 Co 4i 5.74 .
21 Co 4i 23 Co 4i 4.16 .
21 Co 4i 24 Co 4i 6.57 .
21 Co 4i 25 Co 4i 7.16 .
21 Co 4i 26 Co 4i 2.40 .
21 Co 4i 27 Co 4i 6.64 .
21 Co 4i 28 Co 4i 2.42 .
21 Co 4i 29 Zr 4i 3.13 .
21 Co 4i 30 Zr 4i 6.25 .
21 Co 4i 31 Zr 4i 4.75 .
21 Co 4i 32 Zr 4i 5.81 .
22 Co 4i 23 Co 4i 6.57 .
22 Co 4i 24 Co 4i 4.16 .
22 Co 4i 25 Co 4i 2.40 .
22 Co 4i 26 Co 4i 7.16 .
22 Co 4i 27 Co 4i 2.42 .
22 Co 4i 28 Co 4i 6.64 .
22 Co 4i 29 Zr 4i 6.25 .
22 Co 4i 30 Zr 4i 3.13 .
22 Co 4i 31 Zr 4i 5.81 .
22 Co 4i 32 Zr 4i 4.75 .
23 Co 4i 24 Co 4i 5.74 .
23 Co 4i 25 Co 4i 6.64 .
23 Co 4i 26 Co 4i 2.42 .
23 Co 4i 27 Co 4i 7.16 .
23 Co 4i 28 Co 4i 2.40 .
23 Co 4i 29 Zr 4i 4.75 .
23 Co 4i 30 Zr 4i 5.81 .
23 Co 4i 31 Zr 4i 3.13 .
23 Co 4i 32 Zr 4i 6.25 .
24 Co 4i 25 Co 4i 2.42 .
24 Co 4i 26 Co 4i 6.64 .
24 Co 4i 27 Co 4i 2.40 .
24 Co 4i 28 Co 4i 7.16 .
24 Co 4i 29 Zr 4i 5.81 .
24 Co 4i 30 Zr 4i 4.75 .
24 Co 4i 31 Zr 4i 6.25 .
24 Co 4i 32 Zr 4i 3.13 .
25 Co 4i 26 Co 4i 7.15 .
25 Co 4i 27 Co 4i 4.16 .
25 Co 4i 28 Co 4i 7.53 .
25 Co 4i 29 Zr 4i 5.25 .
25 Co 4i 30 Zr 4i 3.74 .
25 Co 4i 31 Zr 4i 5.31 .
25 Co 4i 32 Zr 4i 3.08 .
26 Co 4i 27 Co 4i 7.53 .
26 Co 4i 28 Co 4i 4.16 .
26 Co 4i 29 Zr 4i 3.74 .
26 Co 4i 30 Zr 4i 5.25 .
26 Co 4i 31 Zr 4i 3.08 .
26 Co 4i 32 Zr 4i 5.31 .
27 Co 4i 28 Co 4i 7.15 .
27 Co 4i 29 Zr 4i 5.31 .
27 Co 4i 30 Zr 4i 3.08 .
27 Co 4i 31 Zr 4i 5.25 .
27 Co 4i 32 Zr 4i 3.74 .
28 Co 4i 29 Zr 4i 3.08 .
28 Co 4i 30 Zr 4i 5.31 .
28 Co 4i 31 Zr 4i 3.74 .
28 Co 4i 32 Zr 4i 5.25 .
29 Zr 4i 30 Zr 4i 3.39 .
29 Zr 4i 31 Zr 4i 4.16 .
29 Zr 4i 32 Zr 4i 3.29 .
30 Zr 4i 31 Zr 4i 3.29 .
30 Zr 4i 32 Zr 4i 4.16 .
31 Zr 4i 32 Zr 4i 3.39 .
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) = (8, 14, 4) 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: