Material:

Zr2Co12N

ID:

MMD-569

Explore database:

Compounds with the same formula: Zr2Co12N (8 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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Zr2Co12N

The number of formula units per unit cell

2

The total number of atoms per unit cell

30

The number of inequivalent sites per unit cell

12

Structure search

AGA search

Lattice parameters:

a (Å)

4.8850

b (Å)

4.1680

c (Å)

17.9150

α (deg.)

90.000

β (deg.)

82.183

γ (deg.)

90.000

Volume (Å3)

361.372

Density (g/cm3)

8.305

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-212.8 meV/atom

Formation energy above hull

156.6 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co12N

8 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

34.30 μB/cell

Averaged magnetic moment

1.14 μB/atom

Magnetic polarization, Js = μ0Ms

1.11 T (= 883.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.17 MJ/m3 (= 0.38 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.01 MJ/m3 (= -0.01 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.17 MJ/m3 (= -0.39 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.42

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2c 0.255400 0.464860 0.988670 -0.01 . .
2 N 2c 0.744600 0.964860 0.011330 -0.01 . .
3 Co 2c 0.041340 0.963140 0.416960 1.70 . .
4 Co 2c 0.958660 0.463140 0.583040 1.70 . .
5 Co 2c 0.161510 0.964490 0.178240 1.08 . .
6 Co 2c 0.838490 0.464490 0.821760 1.08 . .
7 Co 2c 0.798930 0.964880 0.897550 0.89 . .
8 Co 2c 0.201070 0.464880 0.102450 0.89 . .
9 Co 4g 0.885420 0.464420 0.217710 1.40 . .
10 Co 4g 0.114580 0.964420 0.782290 1.40 . .
11 Co 4g 0.848120 0.964280 0.296310 1.66 . .
12 Co 4g 0.151880 0.464280 0.703690 1.66 . .
13 Co 4g 0.730690 0.963290 0.540220 1.68 . .
14 Co 4g 0.269310 0.463290 0.459780 1.68 . .
15 Co 4g 0.228800 0.963110 0.540180 1.68 . .
16 Co 4g 0.771200 0.463110 0.459820 1.68 . .
17 Co 4g 0.603260 0.963580 0.781950 1.40 . .
18 Co 4g 0.396740 0.463580 0.218050 1.40 . .
19 Co 4g 0.080280 0.463870 0.337650 1.63 . .
20 Co 4g 0.919720 0.963870 0.662350 1.63 . .
21 Co 2c 0.540170 0.962880 0.419250 1.67 . .
22 Co 2c 0.459830 0.462880 0.580750 1.67 . .
23 Co 2c 0.579890 0.463200 0.339280 1.62 . .
24 Co 2c 0.420110 0.963200 0.660720 1.62 . .
25 Co 2c 0.644210 0.463590 0.703670 1.66 . .
26 Co 2c 0.355790 0.963590 0.296330 1.66 . .
27 Zr 2c 0.317660 0.464440 0.864190 -0.13 . .
28 Zr 2c 0.682340 0.964440 0.135810 -0.13 . .
29 Zr 2c 0.245480 0.964800 0.009520 -0.05 . .
30 Zr 2c 0.754520 0.464800 0.990480 -0.05 . .
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 2c 2 N 2c 3.23 .
1 N 2c 3 Co 2c 7.88 .
1 N 2c 4 Co 2c 7.60 .
1 N 2c 5 Co 2c 3.96 .
1 N 2c 6 Co 2c 3.84 .
1 N 2c 7 Co 2c 3.59 .
1 N 2c 8 Co 2c 2.02 .
1 N 2c 9 Co 4g 4.25 .
1 N 2c 10 Co 4g 4.38 .
1 N 2c 11 Co 4g 5.97 .
1 N 2c 12 Co 4g 5.20 .
1 N 2c 13 Co 4g 8.32 .
1 N 2c 14 Co 4g 8.45 .
1 N 2c 15 Co 4g 8.32 .
1 N 2c 16 Co 4g 8.45 .
1 N 2c 17 Co 4g 4.38 .
1 N 2c 18 Co 4g 4.26 .
1 N 2c 19 Co 4g 6.19 .
1 N 2c 20 Co 4g 6.62 .
1 N 2c 21 Co 2c 8.29 .
1 N 2c 22 Co 2c 7.24 .
1 N 2c 23 Co 2c 6.68 .
1 N 2c 24 Co 2c 6.18 .
1 N 2c 25 Co 2c 5.20 .
1 N 2c 26 Co 2c 5.97 .
1 N 2c 27 Zr 2c 2.21 .
1 N 2c 28 Zr 2c 4.14 .
1 N 2c 29 Zr 2c 2.12 .
1 N 2c 30 Zr 2c 2.44 .
2 N 2c 3 Co 2c 7.60 .
2 N 2c 4 Co 2c 7.88 .
2 N 2c 5 Co 2c 3.84 .
2 N 2c 6 Co 2c 3.96 .
2 N 2c 7 Co 2c 2.02 .
2 N 2c 8 Co 2c 3.59 .
2 N 2c 9 Co 4g 4.38 .
2 N 2c 10 Co 4g 4.25 .
2 N 2c 11 Co 4g 5.20 .
2 N 2c 12 Co 4g 5.97 .
2 N 2c 13 Co 4g 8.45 .
2 N 2c 14 Co 4g 8.32 .
2 N 2c 15 Co 4g 8.45 .
2 N 2c 16 Co 4g 8.32 .
2 N 2c 17 Co 4g 4.26 .
2 N 2c 18 Co 4g 4.38 .
2 N 2c 19 Co 4g 6.62 .
2 N 2c 20 Co 4g 6.19 .
2 N 2c 21 Co 2c 7.24 .
2 N 2c 22 Co 2c 8.29 .
2 N 2c 23 Co 2c 6.18 .
2 N 2c 24 Co 2c 6.68 .
2 N 2c 25 Co 2c 5.97 .
2 N 2c 26 Co 2c 5.20 .
2 N 2c 27 Zr 2c 4.14 .
2 N 2c 28 Zr 2c 2.21 .
2 N 2c 29 Zr 2c 2.44 .
2 N 2c 30 Zr 2c 2.12 .
3 Co 2c 4 Co 2c 3.61 .
3 Co 2c 5 Co 2c 4.24 .
3 Co 2c 6 Co 2c 7.48 .
3 Co 2c 7 Co 2c 8.53 .
3 Co 2c 8 Co 2c 5.96 .
3 Co 2c 9 Co 4g 4.29 .
3 Co 2c 10 Co 4g 6.60 .
3 Co 2c 11 Co 4g 2.47 .
3 Co 2c 12 Co 4g 5.64 .
3 Co 2c 13 Co 4g 2.50 .
3 Co 2c 14 Co 4g 2.53 .
3 Co 2c 15 Co 4g 2.50 .
3 Co 2c 16 Co 4g 2.53 .
3 Co 2c 17 Co 4g 6.60 .
3 Co 2c 18 Co 4g 4.29 .
3 Co 2c 19 Co 4g 2.51 .
3 Co 2c 20 Co 4g 4.36 .
3 Co 2c 21 Co 2c 2.44 .
3 Co 2c 22 Co 2c 4.33 .
3 Co 2c 23 Co 2c 3.49 .
3 Co 2c 24 Co 2c 4.97 .
3 Co 2c 25 Co 2c 5.64 .
3 Co 2c 26 Co 2c 2.48 .
3 Co 2c 27 Zr 2c 8.56 .
3 Co 2c 28 Zr 2c 5.55 .
3 Co 2c 29 Zr 2c 7.23 .
3 Co 2c 30 Zr 2c 8.22 .
4 Co 2c 5 Co 2c 7.48 .
4 Co 2c 6 Co 2c 4.24 .
4 Co 2c 7 Co 2c 5.96 .
4 Co 2c 8 Co 2c 8.53 .
4 Co 2c 9 Co 4g 6.60 .
4 Co 2c 10 Co 4g 4.29 .
4 Co 2c 11 Co 4g 5.64 .
4 Co 2c 12 Co 4g 2.47 .
4 Co 2c 13 Co 4g 2.53 .
4 Co 2c 14 Co 4g 2.50 .
4 Co 2c 15 Co 4g 2.53 .
4 Co 2c 16 Co 4g 2.50 .
4 Co 2c 17 Co 4g 4.29 .
4 Co 2c 18 Co 4g 6.60 .
4 Co 2c 19 Co 4g 4.36 .
4 Co 2c 20 Co 4g 2.51 .
4 Co 2c 21 Co 2c 4.33 .
4 Co 2c 22 Co 2c 2.44 .
4 Co 2c 23 Co 2c 4.97 .
4 Co 2c 24 Co 2c 3.49 .
4 Co 2c 25 Co 2c 2.48 .
4 Co 2c 26 Co 2c 5.64 .
4 Co 2c 27 Zr 2c 5.55 .
4 Co 2c 28 Zr 2c 8.56 .
4 Co 2c 29 Zr 2c 8.22 .
4 Co 2c 30 Zr 2c 7.23 .
5 Co 2c 6 Co 2c 7.09 .
5 Co 2c 7 Co 2c 5.54 .
5 Co 2c 8 Co 2c 2.48 .
5 Co 2c 9 Co 4g 2.53 .
5 Co 2c 10 Co 4g 7.13 .
5 Co 2c 11 Co 4g 2.44 .
5 Co 2c 12 Co 4g 8.76 .
5 Co 2c 13 Co 4g 6.54 .
5 Co 2c 14 Co 4g 5.55 .
5 Co 2c 15 Co 4g 6.54 .
5 Co 2c 16 Co 4g 5.55 .
5 Co 2c 17 Co 4g 7.13 .
5 Co 2c 18 Co 4g 2.53 .
5 Co 2c 19 Co 4g 3.51 .
5 Co 2c 20 Co 4g 8.59 .
5 Co 2c 21 Co 2c 4.92 .
5 Co 2c 22 Co 2c 7.83 .
5 Co 2c 23 Co 2c 4.29 .
5 Co 2c 24 Co 2c 8.90 .
5 Co 2c 25 Co 2c 8.76 .
5 Co 2c 26 Co 2c 2.43 .
5 Co 2c 27 Zr 2c 5.95 .
5 Co 2c 28 Zr 2c 2.55 .
5 Co 2c 29 Zr 2c 2.99 .
5 Co 2c 30 Zr 2c 4.63 .
6 Co 2c 7 Co 2c 2.48 .
6 Co 2c 8 Co 2c 5.54 .
6 Co 2c 9 Co 4g 7.13 .
6 Co 2c 10 Co 4g 2.53 .
6 Co 2c 11 Co 4g 8.76 .
6 Co 2c 12 Co 4g 2.44 .
6 Co 2c 13 Co 4g 5.55 .
6 Co 2c 14 Co 4g 6.54 .
6 Co 2c 15 Co 4g 5.55 .
6 Co 2c 16 Co 4g 6.54 .
6 Co 2c 17 Co 4g 2.53 .
6 Co 2c 18 Co 4g 7.13 .
6 Co 2c 19 Co 4g 8.59 .
6 Co 2c 20 Co 4g 3.51 .
6 Co 2c 21 Co 2c 7.83 .
6 Co 2c 22 Co 2c 4.92 .
6 Co 2c 23 Co 2c 8.90 .
6 Co 2c 24 Co 2c 4.29 .
6 Co 2c 25 Co 2c 2.43 .
6 Co 2c 26 Co 2c 8.76 .
6 Co 2c 27 Zr 2c 2.55 .
6 Co 2c 28 Zr 2c 5.95 .
6 Co 2c 29 Zr 2c 4.63 .
6 Co 2c 30 Zr 2c 2.99 .
7 Co 2c 8 Co 2c 4.84 .
7 Co 2c 9 Co 4g 6.17 .
7 Co 2c 10 Co 4g 2.40 .
7 Co 2c 11 Co 4g 7.18 .
7 Co 2c 12 Co 4g 4.21 .
7 Co 2c 13 Co 4g 6.46 .
7 Co 2c 14 Co 4g 8.14 .
7 Co 2c 15 Co 4g 6.46 .
7 Co 2c 16 Co 4g 8.13 .
7 Co 2c 17 Co 4g 2.40 .
7 Co 2c 18 Co 4g 6.17 .
7 Co 2c 19 Co 4g 8.44 .
7 Co 2c 20 Co 4g 4.17 .
7 Co 2c 21 Co 2c 8.83 .
7 Co 2c 22 Co 2c 6.47 .
7 Co 2c 23 Co 2c 8.11 .
7 Co 2c 24 Co 2c 4.85 .
7 Co 2c 25 Co 2c 4.20 .
7 Co 2c 26 Co 2c 7.18 .
7 Co 2c 27 Zr 2c 3.26 .
7 Co 2c 28 Zr 2c 4.23 .
7 Co 2c 29 Zr 2c 3.14 .
7 Co 2c 30 Zr 2c 2.66 .
8 Co 2c 9 Co 4g 2.40 .
8 Co 2c 10 Co 4g 6.17 .
8 Co 2c 11 Co 4g 4.21 .
8 Co 2c 12 Co 4g 7.18 .
8 Co 2c 13 Co 4g 8.14 .
8 Co 2c 14 Co 4g 6.46 .
8 Co 2c 15 Co 4g 8.13 .
8 Co 2c 16 Co 4g 6.46 .
8 Co 2c 17 Co 4g 6.17 .
8 Co 2c 18 Co 4g 2.40 .
8 Co 2c 19 Co 4g 4.17 .
8 Co 2c 20 Co 4g 8.44 .
8 Co 2c 21 Co 2c 6.47 .
8 Co 2c 22 Co 2c 8.83 .
8 Co 2c 23 Co 2c 4.85 .
8 Co 2c 24 Co 2c 8.11 .
8 Co 2c 25 Co 2c 7.18 .
8 Co 2c 26 Co 2c 4.20 .
8 Co 2c 27 Zr 2c 4.23 .
8 Co 2c 28 Zr 2c 3.26 .
8 Co 2c 29 Zr 2c 2.66 .
8 Co 2c 30 Zr 2c 3.14 .
9 Co 4g 10 Co 4g 8.00 .
9 Co 4g 11 Co 4g 2.51 .
9 Co 4g 12 Co 4g 8.95 .
9 Co 4g 13 Co 4g 6.09 .
9 Co 4g 14 Co 4g 4.93 .
9 Co 4g 15 Co 4g 6.55 .
9 Co 4g 16 Co 4g 4.30 .
9 Co 4g 17 Co 4g 8.37 .
9 Co 4g 18 Co 4g 2.39 .
9 Co 4g 19 Co 4g 2.47 .
9 Co 4g 20 Co 4g 8.26 .
9 Co 4g 21 Co 2c 4.31 .
9 Co 4g 22 Co 2c 6.55 .
9 Co 4g 23 Co 2c 2.47 .
9 Co 4g 24 Co 2c 8.22 .
9 Co 4g 25 Co 2c 8.63 .
9 Co 4g 26 Co 2c 3.47 .
9 Co 4g 27 Zr 2c 6.40 .
9 Co 4g 28 Zr 2c 2.81 .
9 Co 4g 29 Zr 2c 4.42 .
9 Co 4g 30 Zr 2c 4.21 .
10 Co 4g 11 Co 4g 8.95 .
10 Co 4g 12 Co 4g 2.51 .
10 Co 4g 13 Co 4g 4.93 .
10 Co 4g 14 Co 4g 6.09 .
10 Co 4g 15 Co 4g 4.30 .
10 Co 4g 16 Co 4g 6.55 .
10 Co 4g 17 Co 4g 2.39 .
10 Co 4g 18 Co 4g 8.37 .
10 Co 4g 19 Co 4g 8.26 .
10 Co 4g 20 Co 4g 2.47 .
10 Co 4g 21 Co 2c 6.55 .
10 Co 4g 22 Co 2c 4.31 .
10 Co 4g 23 Co 2c 8.22 .
10 Co 4g 24 Co 2c 2.47 .
10 Co 4g 25 Co 2c 3.47 .
10 Co 4g 26 Co 2c 8.63 .
10 Co 4g 27 Zr 2c 2.81 .
10 Co 4g 28 Zr 2c 6.40 .
10 Co 4g 29 Zr 2c 4.21 .
10 Co 4g 30 Zr 2c 4.42 .
11 Co 4g 12 Co 4g 7.90 .
11 Co 4g 13 Co 4g 4.33 .
11 Co 4g 14 Co 4g 4.32 .
11 Co 4g 15 Co 4g 4.96 .
11 Co 4g 16 Co 4g 3.57 .
11 Co 4g 17 Co 4g 8.62 .
11 Co 4g 18 Co 4g 3.46 .
11 Co 4g 19 Co 4g 2.53 .
11 Co 4g 20 Co 4g 6.61 .
11 Co 4g 21 Co 2c 2.49 .
11 Co 4g 22 Co 2c 5.59 .
11 Co 4g 23 Co 2c 2.52 .
11 Co 4g 24 Co 2c 6.58 .
11 Co 4g 25 Co 2c 7.52 .
11 Co 4g 26 Co 2c 2.40 .
11 Co 4g 27 Zr 2c 8.04 .
11 Co 4g 28 Zr 2c 3.09 .
11 Co 4g 29 Zr 2c 5.24 .
11 Co 4g 30 Zr 2c 5.94 .
12 Co 4g 13 Co 4g 4.32 .
12 Co 4g 14 Co 4g 4.33 .
12 Co 4g 15 Co 4g 3.57 .
12 Co 4g 16 Co 4g 4.96 .
12 Co 4g 17 Co 4g 3.46 .
12 Co 4g 18 Co 4g 8.62 .
12 Co 4g 19 Co 4g 6.61 .
12 Co 4g 20 Co 4g 2.53 .
12 Co 4g 21 Co 2c 5.59 .
12 Co 4g 22 Co 2c 2.49 .
12 Co 4g 23 Co 2c 6.58 .
12 Co 4g 24 Co 2c 2.52 .
12 Co 4g 25 Co 2c 2.40 .
12 Co 4g 26 Co 2c 7.52 .
12 Co 4g 27 Zr 2c 3.09 .
12 Co 4g 28 Zr 2c 8.04 .
12 Co 4g 29 Zr 2c 5.94 .
12 Co 4g 30 Zr 2c 5.24 .
13 Co 4g 14 Co 4g 3.51 .
13 Co 4g 15 Co 4g 2.43 .
13 Co 4g 16 Co 4g 2.53 .
13 Co 4g 17 Co 4g 4.29 .
13 Co 4g 18 Co 4g 6.55 .
13 Co 4g 19 Co 4g 4.33 .
13 Co 4g 20 Co 4g 2.49 .
13 Co 4g 21 Co 2c 2.47 .
13 Co 4g 22 Co 2c 2.52 .
13 Co 4g 23 Co 2c 4.31 .
13 Co 4g 24 Co 2c 2.46 .
13 Co 4g 25 Co 2c 3.57 .
13 Co 4g 26 Co 2c 4.96 .
13 Co 4g 27 Zr 2c 6.24 .
13 Co 4g 28 Zr 2c 7.28 .
13 Co 4g 29 Zr 2c 8.42 .
13 Co 4g 30 Zr 2c 8.35 .
14 Co 4g 15 Co 4g 2.53 .
14 Co 4g 16 Co 4g 2.43 .
14 Co 4g 17 Co 4g 6.55 .
14 Co 4g 18 Co 4g 4.29 .
14 Co 4g 19 Co 4g 2.49 .
14 Co 4g 20 Co 4g 4.33 .
14 Co 4g 21 Co 2c 2.52 .
14 Co 4g 22 Co 2c 2.47 .
14 Co 4g 23 Co 2c 2.46 .
14 Co 4g 24 Co 2c 4.31 .
14 Co 4g 25 Co 2c 4.96 .
14 Co 4g 26 Co 2c 3.57 .
14 Co 4g 27 Zr 2c 7.28 .
14 Co 4g 28 Zr 2c 6.24 .
14 Co 4g 29 Zr 2c 8.35 .
14 Co 4g 30 Zr 2c 8.42 .
15 Co 4g 16 Co 4g 3.51 .
15 Co 4g 17 Co 4g 4.93 .
15 Co 4g 18 Co 4g 6.08 .
15 Co 4g 19 Co 4g 4.33 .
15 Co 4g 20 Co 4g 2.48 .
15 Co 4g 21 Co 2c 2.47 .
15 Co 4g 22 Co 2c 2.52 .
15 Co 4g 23 Co 2c 4.31 .
15 Co 4g 24 Co 2c 2.47 .
15 Co 4g 25 Co 2c 4.32 .
15 Co 4g 26 Co 2c 4.33 .
15 Co 4g 27 Zr 2c 6.24 .
15 Co 4g 28 Zr 2c 7.28 .
15 Co 4g 29 Zr 2c 8.42 .
15 Co 4g 30 Zr 2c 8.35 .
16 Co 4g 17 Co 4g 6.08 .
16 Co 4g 18 Co 4g 4.93 .
16 Co 4g 19 Co 4g 2.48 .
16 Co 4g 20 Co 4g 4.33 .
16 Co 4g 21 Co 2c 2.52 .
16 Co 4g 22 Co 2c 2.47 .
16 Co 4g 23 Co 2c 2.47 .
16 Co 4g 24 Co 2c 4.31 .
16 Co 4g 25 Co 2c 4.33 .
16 Co 4g 26 Co 2c 4.32 .
16 Co 4g 27 Zr 2c 7.28 .
16 Co 4g 28 Zr 2c 6.24 .
16 Co 4g 29 Zr 2c 8.35 .
16 Co 4g 30 Zr 2c 8.42 .
17 Co 4g 18 Co 4g 8.02 .
17 Co 4g 19 Co 4g 8.25 .
17 Co 4g 20 Co 4g 2.47 .
17 Co 4g 21 Co 2c 6.55 .
17 Co 4g 22 Co 2c 4.30 .
17 Co 4g 23 Co 2c 8.22 .
17 Co 4g 24 Co 2c 2.46 .
17 Co 4g 25 Co 2c 2.50 .
17 Co 4g 26 Co 2c 8.94 .
17 Co 4g 27 Zr 2c 2.81 .
17 Co 4g 28 Zr 2c 6.40 .
17 Co 4g 29 Zr 2c 4.21 .
17 Co 4g 30 Zr 2c 4.42 .
18 Co 4g 19 Co 4g 2.47 .
18 Co 4g 20 Co 4g 8.25 .
18 Co 4g 21 Co 2c 4.30 .
18 Co 4g 22 Co 2c 6.55 .
18 Co 4g 23 Co 2c 2.46 .
18 Co 4g 24 Co 2c 8.22 .
18 Co 4g 25 Co 2c 8.94 .
18 Co 4g 26 Co 2c 2.50 .
18 Co 4g 27 Zr 2c 6.40 .
18 Co 4g 28 Zr 2c 2.81 .
18 Co 4g 29 Zr 2c 4.42 .
18 Co 4g 30 Zr 2c 4.21 .
19 Co 4g 20 Co 4g 6.13 .
19 Co 4g 21 Co 2c 3.52 .
19 Co 4g 22 Co 2c 4.96 .
19 Co 4g 23 Co 2c 2.44 .
19 Co 4g 24 Co 2c 6.57 .
19 Co 4g 25 Co 2c 6.61 .
19 Co 4g 26 Co 2c 2.54 .
19 Co 4g 27 Zr 2c 8.40 .
19 Co 4g 28 Zr 2c 4.81 .
19 Co 4g 29 Zr 2c 6.18 .
19 Co 4g 30 Zr 2c 6.63 .
20 Co 4g 21 Co 2c 4.96 .
20 Co 4g 22 Co 2c 3.52 .
20 Co 4g 23 Co 2c 6.57 .
20 Co 4g 24 Co 2c 2.44 .
20 Co 4g 25 Co 2c 2.54 .
20 Co 4g 26 Co 2c 6.61 .
20 Co 4g 27 Zr 2c 4.81 .
20 Co 4g 28 Zr 2c 8.40 .
20 Co 4g 29 Zr 2c 6.63 .
20 Co 4g 30 Zr 2c 6.18 .
21 Co 2c 22 Co 2c 3.54 .
21 Co 2c 23 Co 2c 2.52 .
21 Co 2c 24 Co 2c 4.29 .
21 Co 2c 25 Co 2c 5.59 .
21 Co 2c 26 Co 2c 2.49 .
21 Co 2c 27 Zr 2c 8.17 .
21 Co 2c 28 Zr 2c 5.03 .
21 Co 2c 29 Zr 2c 7.67 .
21 Co 2c 30 Zr 2c 7.89 .
22 Co 2c 23 Co 2c 4.29 .
22 Co 2c 24 Co 2c 2.52 .
22 Co 2c 25 Co 2c 2.49 .
22 Co 2c 26 Co 2c 5.59 .
22 Co 2c 27 Zr 2c 5.03 .
22 Co 2c 28 Zr 2c 8.17 .
22 Co 2c 29 Zr 2c 7.89 .
22 Co 2c 30 Zr 2c 7.67 .
23 Co 2c 24 Co 2c 6.07 .
23 Co 2c 25 Co 2c 6.58 .
23 Co 2c 26 Co 2c 2.52 .
23 Co 2c 27 Zr 2c 8.78 .
23 Co 2c 28 Zr 2c 4.17 .
23 Co 2c 29 Zr 2c 6.67 .
23 Co 2c 30 Zr 2c 6.19 .
24 Co 2c 25 Co 2c 2.52 .
24 Co 2c 26 Co 2c 6.58 .
24 Co 2c 27 Zr 2c 4.17 .
24 Co 2c 28 Zr 2c 8.78 .
24 Co 2c 29 Zr 2c 6.19 .
24 Co 2c 30 Zr 2c 6.67 .
25 Co 2c 26 Co 2c 7.90 .
25 Co 2c 27 Zr 2c 3.09 .
25 Co 2c 28 Zr 2c 8.04 .
25 Co 2c 29 Zr 2c 5.94 .
25 Co 2c 30 Zr 2c 5.24 .
26 Co 2c 27 Zr 2c 8.04 .
26 Co 2c 28 Zr 2c 3.09 .
26 Co 2c 29 Zr 2c 5.24 .
26 Co 2c 30 Zr 2c 5.94 .
27 Zr 2c 28 Zr 2c 5.79 .
27 Zr 2c 29 Zr 2c 3.32 .
27 Zr 2c 30 Zr 2c 3.31 .
28 Zr 2c 29 Zr 2c 3.31 .
28 Zr 2c 30 Zr 2c 3.32 .
29 Zr 2c 30 Zr 2c 3.23 .
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) = (10, 12, 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

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