Material:

Co7N

ID:

MMD-143

Explore database:

Compounds with the same formula: Co7N (9 entries found)
Compounds with the same elements: Co-N (183 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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

Co7N

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

9

Structure search

AGA search

Lattice parameters:

a (Å)

24.8172

b (Å)

3.6809

c (Å)

3.6815

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

336.302

Density (g/cm3)

8.424

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

57.1 meV/atom

Formation energy above hull

57.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co7N

9 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

44.06 μB/cell

Averaged magnetic moment

1.38 μB/atom

Magnetic polarization, Js = μ0Ms

1.53 T (= 1217.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.18 MJ/m3 (= 0.38 meV/cell)

Magnetic anisotropy constant, Kb-c

0.02 MJ/m3 (= 0.05 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.16 MJ/m3 (= -0.33 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.31

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4i 0.923890 0.000000 0.000000 0.07 . .
2 N 4i 0.076110 0.000000 0.000000 0.07 . .
3 N 4i 0.423890 0.500000 0.000000 0.07 . .
4 N 4i 0.576110 0.500000 0.000000 0.07 . .
5 Co 4i 0.716420 0.000000 0.000000 1.67 . .
6 Co 4i 0.283580 0.000000 0.000000 1.67 . .
7 Co 4i 0.216420 0.500000 0.000000 1.67 . .
8 Co 4i 0.783580 0.500000 0.000000 1.67 . .
9 Co 2c 0.500000 0.000000 0.500000 1.84 . .
10 Co 2c 0.000000 0.500000 0.500000 1.84 . .
11 Co 4j 0.651580 0.000000 0.500000 1.76 . .
12 Co 4j 0.348420 0.000000 0.500000 1.76 . .
13 Co 4j 0.151580 0.500000 0.500000 1.76 . .
14 Co 4j 0.848420 0.500000 0.500000 1.76 . .
15 Co 4j 0.783880 0.000000 0.500000 1.67 . .
16 Co 4j 0.216120 0.000000 0.500000 1.67 . .
17 Co 4j 0.283880 0.500000 0.500000 1.67 . .
18 Co 4j 0.716120 0.500000 0.500000 1.67 . .
19 Co 4i 0.425730 0.000000 0.000000 1.28 . .
20 Co 4i 0.574270 0.000000 0.000000 1.28 . .
21 Co 4i 0.925730 0.500000 0.000000 1.28 . .
22 Co 4i 0.074270 0.500000 0.000000 1.28 . .
23 Co 4i 0.151230 0.000000 0.000000 1.41 . .
24 Co 4i 0.848770 0.000000 0.000000 1.41 . .
25 Co 4i 0.651230 0.500000 0.000000 1.41 . .
26 Co 4i 0.348770 0.500000 0.000000 1.41 . .
27 Co 4j 0.925890 0.000000 0.500000 1.27 . .
28 Co 4j 0.074110 0.000000 0.500000 1.27 . .
29 Co 4j 0.425890 0.500000 0.500000 1.27 . .
30 Co 4j 0.574110 0.500000 0.500000 1.27 . .
31 Co 2a 0.000000 0.000000 0.000000 1.41 . .
32 Co 2a 0.500000 0.500000 0.000000 1.41 . .
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 3.78 .
1 N 4i 3 N 4i 12.54 .
1 N 4i 4 N 4i 8.82 .
1 N 4i 5 Co 4i 5.15 .
1 N 4i 6 Co 4i 8.93 .
1 N 4i 7 Co 4i 7.49 .
1 N 4i 8 Co 4i 3.94 .
1 N 4i 9 Co 2c 10.68 .
1 N 4i 10 Co 2c 3.22 .
1 N 4i 11 Co 4j 7.00 .
1 N 4i 12 Co 4j 10.70 .
1 N 4i 13 Co 4j 6.22 .
1 N 4i 14 Co 4j 3.21 .
1 N 4i 15 Co 4j 3.93 .
1 N 4i 16 Co 4j 7.48 .
1 N 4i 17 Co 4j 9.31 .
1 N 4i 18 Co 4j 5.78 .
1 N 4i 19 Co 4i 12.36 .
1 N 4i 20 Co 4i 8.68 .
1 N 4i 21 Co 4i 1.84 .
1 N 4i 22 Co 4i 4.16 .
1 N 4i 23 Co 4i 5.64 .
1 N 4i 24 Co 4i 1.86 .
1 N 4i 25 Co 4i 7.01 .
1 N 4i 26 Co 4i 10.70 .
1 N 4i 27 Co 4j 1.84 .
1 N 4i 28 Co 4j 4.16 .
1 N 4i 29 Co 4j 12.63 .
1 N 4i 30 Co 4j 9.06 .
1 N 4i 31 Co 2a 1.89 .
1 N 4i 32 Co 2a 10.68 .
2 N 4i 3 N 4i 8.82 .
2 N 4i 4 N 4i 12.54 .
2 N 4i 5 Co 4i 8.93 .
2 N 4i 6 Co 4i 5.15 .
2 N 4i 7 Co 4i 3.94 .
2 N 4i 8 Co 4i 7.49 .
2 N 4i 9 Co 2c 10.68 .
2 N 4i 10 Co 2c 3.22 .
2 N 4i 11 Co 4j 10.70 .
2 N 4i 12 Co 4j 7.00 .
2 N 4i 13 Co 4j 3.21 .
2 N 4i 14 Co 4j 6.22 .
2 N 4i 15 Co 4j 7.48 .
2 N 4i 16 Co 4j 3.93 .
2 N 4i 17 Co 4j 5.78 .
2 N 4i 18 Co 4j 9.31 .
2 N 4i 19 Co 4i 8.68 .
2 N 4i 20 Co 4i 12.36 .
2 N 4i 21 Co 4i 4.16 .
2 N 4i 22 Co 4i 1.84 .
2 N 4i 23 Co 4i 1.86 .
2 N 4i 24 Co 4i 5.64 .
2 N 4i 25 Co 4i 10.70 .
2 N 4i 26 Co 4i 7.01 .
2 N 4i 27 Co 4j 4.16 .
2 N 4i 28 Co 4j 1.84 .
2 N 4i 29 Co 4j 9.06 .
2 N 4i 30 Co 4j 12.63 .
2 N 4i 31 Co 2a 1.89 .
2 N 4i 32 Co 2a 10.68 .
3 N 4i 4 N 4i 3.78 .
3 N 4i 5 Co 4i 7.49 .
3 N 4i 6 Co 4i 3.94 .
3 N 4i 7 Co 4i 5.15 .
3 N 4i 8 Co 4i 8.93 .
3 N 4i 9 Co 2c 3.22 .
3 N 4i 10 Co 2c 10.68 .
3 N 4i 11 Co 4j 6.22 .
3 N 4i 12 Co 4j 3.21 .
3 N 4i 13 Co 4j 7.00 .
3 N 4i 14 Co 4j 10.70 .
3 N 4i 15 Co 4j 9.31 .
3 N 4i 16 Co 4j 5.78 .
3 N 4i 17 Co 4j 3.93 .
3 N 4i 18 Co 4j 7.48 .
3 N 4i 19 Co 4i 1.84 .
3 N 4i 20 Co 4i 4.16 .
3 N 4i 21 Co 4i 12.36 .
3 N 4i 22 Co 4i 8.68 .
3 N 4i 23 Co 4i 7.01 .
3 N 4i 24 Co 4i 10.70 .
3 N 4i 25 Co 4i 5.64 .
3 N 4i 26 Co 4i 1.86 .
3 N 4i 27 Co 4j 12.63 .
3 N 4i 28 Co 4j 9.06 .
3 N 4i 29 Co 4j 1.84 .
3 N 4i 30 Co 4j 4.16 .
3 N 4i 31 Co 2a 10.68 .
3 N 4i 32 Co 2a 1.89 .
4 N 4i 5 Co 4i 3.94 .
4 N 4i 6 Co 4i 7.49 .
4 N 4i 7 Co 4i 8.93 .
4 N 4i 8 Co 4i 5.15 .
4 N 4i 9 Co 2c 3.22 .
4 N 4i 10 Co 2c 10.68 .
4 N 4i 11 Co 4j 3.21 .
4 N 4i 12 Co 4j 6.22 .
4 N 4i 13 Co 4j 10.70 .
4 N 4i 14 Co 4j 7.00 .
4 N 4i 15 Co 4j 5.78 .
4 N 4i 16 Co 4j 9.31 .
4 N 4i 17 Co 4j 7.48 .
4 N 4i 18 Co 4j 3.93 .
4 N 4i 19 Co 4i 4.16 .
4 N 4i 20 Co 4i 1.84 .
4 N 4i 21 Co 4i 8.68 .
4 N 4i 22 Co 4i 12.36 .
4 N 4i 23 Co 4i 10.70 .
4 N 4i 24 Co 4i 7.01 .
4 N 4i 25 Co 4i 1.86 .
4 N 4i 26 Co 4i 5.64 .
4 N 4i 27 Co 4j 9.06 .
4 N 4i 28 Co 4j 12.63 .
4 N 4i 29 Co 4j 4.16 .
4 N 4i 30 Co 4j 1.84 .
4 N 4i 31 Co 2a 10.68 .
4 N 4i 32 Co 2a 1.89 .
5 Co 4i 6 Co 4i 10.74 .
5 Co 4i 7 Co 4i 12.54 .
5 Co 4i 8 Co 4i 2.48 .
5 Co 4i 9 Co 2c 5.68 .
5 Co 4i 10 Co 2c 7.50 .
5 Co 4i 11 Co 4j 2.44 .
5 Co 4i 12 Co 4j 9.32 .
5 Co 4i 13 Co 4j 11.11 .
5 Co 4i 14 Co 4j 4.18 .
5 Co 4i 15 Co 4j 2.49 .
5 Co 4i 16 Co 4j 12.54 .
5 Co 4i 17 Co 4j 11.05 .
5 Co 4i 18 Co 4j 2.60 .
5 Co 4i 19 Co 4i 7.21 .
5 Co 4i 20 Co 4i 3.53 .
5 Co 4i 21 Co 4i 5.51 .
5 Co 4i 22 Co 4i 9.07 .
5 Co 4i 23 Co 4i 10.79 .
5 Co 4i 24 Co 4i 3.28 .
5 Co 4i 25 Co 4i 2.45 .
5 Co 4i 26 Co 4i 9.31 .
5 Co 4i 27 Co 4j 5.51 .
5 Co 4i 28 Co 4j 9.07 .
5 Co 4i 29 Co 4j 7.67 .
5 Co 4i 30 Co 4j 4.39 .
5 Co 4i 31 Co 2a 7.04 .
5 Co 4i 32 Co 2a 5.68 .
6 Co 4i 7 Co 4i 2.48 .
6 Co 4i 8 Co 4i 12.54 .
6 Co 4i 9 Co 2c 5.68 .
6 Co 4i 10 Co 2c 7.50 .
6 Co 4i 11 Co 4j 9.32 .
6 Co 4i 12 Co 4j 2.44 .
6 Co 4i 13 Co 4j 4.18 .
6 Co 4i 14 Co 4j 11.11 .
6 Co 4i 15 Co 4j 12.54 .
6 Co 4i 16 Co 4j 2.49 .
6 Co 4i 17 Co 4j 2.60 .
6 Co 4i 18 Co 4j 11.05 .
6 Co 4i 19 Co 4i 3.53 .
6 Co 4i 20 Co 4i 7.21 .
6 Co 4i 21 Co 4i 9.07 .
6 Co 4i 22 Co 4i 5.51 .
6 Co 4i 23 Co 4i 3.28 .
6 Co 4i 24 Co 4i 10.79 .
6 Co 4i 25 Co 4i 9.31 .
6 Co 4i 26 Co 4i 2.45 .
6 Co 4i 27 Co 4j 9.07 .
6 Co 4i 28 Co 4j 5.51 .
6 Co 4i 29 Co 4j 4.39 .
6 Co 4i 30 Co 4j 7.67 .
6 Co 4i 31 Co 2a 7.04 .
6 Co 4i 32 Co 2a 5.68 .
7 Co 4i 8 Co 4i 10.74 .
7 Co 4i 9 Co 2c 7.50 .
7 Co 4i 10 Co 2c 5.68 .
7 Co 4i 11 Co 4j 11.11 .
7 Co 4i 12 Co 4j 4.18 .
7 Co 4i 13 Co 4j 2.44 .
7 Co 4i 14 Co 4j 9.32 .
7 Co 4i 15 Co 4j 11.05 .
7 Co 4i 16 Co 4j 2.60 .
7 Co 4i 17 Co 4j 2.49 .
7 Co 4i 18 Co 4j 12.54 .
7 Co 4i 19 Co 4i 5.51 .
7 Co 4i 20 Co 4i 9.07 .
7 Co 4i 21 Co 4i 7.21 .
7 Co 4i 22 Co 4i 3.53 .
7 Co 4i 23 Co 4i 2.45 .
7 Co 4i 24 Co 4i 9.31 .
7 Co 4i 25 Co 4i 10.79 .
7 Co 4i 26 Co 4i 3.28 .
7 Co 4i 27 Co 4j 7.67 .
7 Co 4i 28 Co 4j 4.39 .
7 Co 4i 29 Co 4j 5.51 .
7 Co 4i 30 Co 4j 9.07 .
7 Co 4i 31 Co 2a 5.68 .
7 Co 4i 32 Co 2a 7.04 .
8 Co 4i 9 Co 2c 7.50 .
8 Co 4i 10 Co 2c 5.68 .
8 Co 4i 11 Co 4j 4.18 .
8 Co 4i 12 Co 4j 11.11 .
8 Co 4i 13 Co 4j 9.32 .
8 Co 4i 14 Co 4j 2.44 .
8 Co 4i 15 Co 4j 2.60 .
8 Co 4i 16 Co 4j 11.05 .
8 Co 4i 17 Co 4j 12.54 .
8 Co 4i 18 Co 4j 2.49 .
8 Co 4i 19 Co 4i 9.07 .
8 Co 4i 20 Co 4i 5.51 .
8 Co 4i 21 Co 4i 3.53 .
8 Co 4i 22 Co 4i 7.21 .
8 Co 4i 23 Co 4i 9.31 .
8 Co 4i 24 Co 4i 2.45 .
8 Co 4i 25 Co 4i 3.28 .
8 Co 4i 26 Co 4i 10.79 .
8 Co 4i 27 Co 4j 4.39 .
8 Co 4i 28 Co 4j 7.67 .
8 Co 4i 29 Co 4j 9.07 .
8 Co 4i 30 Co 4j 5.51 .
8 Co 4i 31 Co 2a 5.68 .
8 Co 4i 32 Co 2a 7.04 .
9 Co 2c 10 Co 2c 12.54 .
9 Co 2c 11 Co 4j 3.76 .
9 Co 2c 12 Co 4j 3.76 .
9 Co 2c 13 Co 4j 8.84 .
9 Co 2c 14 Co 4j 8.84 .
9 Co 2c 15 Co 4j 7.05 .
9 Co 2c 16 Co 4j 7.05 .
9 Co 2c 17 Co 4j 5.67 .
9 Co 2c 18 Co 4j 5.67 .
9 Co 2c 19 Co 4i 2.60 .
9 Co 2c 20 Co 4i 2.60 .
9 Co 2c 21 Co 4i 10.88 .
9 Co 2c 22 Co 4i 10.88 .
9 Co 2c 23 Co 4i 8.85 .
9 Co 2c 24 Co 4i 8.85 .
9 Co 2c 25 Co 4i 4.57 .
9 Co 2c 26 Co 4i 4.57 .
9 Co 2c 27 Co 4j 10.57 .
9 Co 2c 28 Co 4j 10.57 .
9 Co 2c 29 Co 4j 2.60 .
9 Co 2c 30 Co 4j 2.60 .
9 Co 2c 31 Co 2a 12.54 .
9 Co 2c 32 Co 2a 2.60 .
10 Co 2c 11 Co 4j 8.84 .
10 Co 2c 12 Co 4j 8.84 .
10 Co 2c 13 Co 4j 3.76 .
10 Co 2c 14 Co 4j 3.76 .
10 Co 2c 15 Co 4j 5.67 .
10 Co 2c 16 Co 4j 5.67 .
10 Co 2c 17 Co 4j 7.05 .
10 Co 2c 18 Co 4j 7.05 .
10 Co 2c 19 Co 4i 10.88 .
10 Co 2c 20 Co 4i 10.88 .
10 Co 2c 21 Co 4i 2.60 .
10 Co 2c 22 Co 4i 2.60 .
10 Co 2c 23 Co 4i 4.57 .
10 Co 2c 24 Co 4i 4.57 .
10 Co 2c 25 Co 4i 8.85 .
10 Co 2c 26 Co 4i 8.85 .
10 Co 2c 27 Co 4j 2.60 .
10 Co 2c 28 Co 4j 2.60 .
10 Co 2c 29 Co 4j 10.57 .
10 Co 2c 30 Co 4j 10.57 .
10 Co 2c 31 Co 2a 2.60 .
10 Co 2c 32 Co 2a 12.54 .
11 Co 4j 12 Co 4j 7.52 .
11 Co 4j 13 Co 4j 12.54 .
11 Co 4j 14 Co 4j 5.22 .
11 Co 4j 15 Co 4j 3.28 .
11 Co 4j 16 Co 4j 10.81 .
11 Co 4j 17 Co 4j 9.31 .
11 Co 4j 18 Co 4j 2.44 .
11 Co 4j 19 Co 4i 5.90 .
11 Co 4j 20 Co 4i 2.66 .
11 Co 4j 21 Co 4i 7.28 .
11 Co 4j 22 Co 4i 10.81 .
11 Co 4j 23 Co 4i 12.54 .
11 Co 4j 24 Co 4i 5.23 .
11 Co 4j 25 Co 4i 2.60 .
11 Co 4j 26 Co 4i 7.95 .
11 Co 4j 27 Co 4j 6.81 .
11 Co 4j 28 Co 4j 10.49 .
11 Co 4j 29 Co 4j 5.90 .
11 Co 4j 30 Co 4j 2.66 .
11 Co 4j 31 Co 2a 8.84 .
11 Co 4j 32 Co 2a 4.57 .
12 Co 4j 13 Co 4j 5.22 .
12 Co 4j 14 Co 4j 12.54 .
12 Co 4j 15 Co 4j 10.81 .
12 Co 4j 16 Co 4j 3.28 .
12 Co 4j 17 Co 4j 2.44 .
12 Co 4j 18 Co 4j 9.31 .
12 Co 4j 19 Co 4i 2.66 .
12 Co 4j 20 Co 4i 5.90 .
12 Co 4j 21 Co 4i 10.81 .
12 Co 4j 22 Co 4i 7.28 .
12 Co 4j 23 Co 4i 5.23 .
12 Co 4j 24 Co 4i 12.54 .
12 Co 4j 25 Co 4i 7.95 .
12 Co 4j 26 Co 4i 2.60 .
12 Co 4j 27 Co 4j 10.49 .
12 Co 4j 28 Co 4j 6.81 .
12 Co 4j 29 Co 4j 2.66 .
12 Co 4j 30 Co 4j 5.90 .
12 Co 4j 31 Co 2a 8.84 .
12 Co 4j 32 Co 2a 4.57 .
13 Co 4j 14 Co 4j 7.52 .
13 Co 4j 15 Co 4j 9.31 .
13 Co 4j 16 Co 4j 2.44 .
13 Co 4j 17 Co 4j 3.28 .
13 Co 4j 18 Co 4j 10.81 .
13 Co 4j 19 Co 4i 7.28 .
13 Co 4j 20 Co 4i 10.81 .
13 Co 4j 21 Co 4i 5.90 .
13 Co 4j 22 Co 4i 2.66 .
13 Co 4j 23 Co 4i 2.60 .
13 Co 4j 24 Co 4i 7.95 .
13 Co 4j 25 Co 4i 12.54 .
13 Co 4j 26 Co 4i 5.23 .
13 Co 4j 27 Co 4j 5.90 .
13 Co 4j 28 Co 4j 2.66 .
13 Co 4j 29 Co 4j 6.81 .
13 Co 4j 30 Co 4j 10.49 .
13 Co 4j 31 Co 2a 4.57 .
13 Co 4j 32 Co 2a 8.84 .
14 Co 4j 15 Co 4j 2.44 .
14 Co 4j 16 Co 4j 9.31 .
14 Co 4j 17 Co 4j 10.81 .
14 Co 4j 18 Co 4j 3.28 .
14 Co 4j 19 Co 4i 10.81 .
14 Co 4j 20 Co 4i 7.28 .
14 Co 4j 21 Co 4i 2.66 .
14 Co 4j 22 Co 4i 5.90 .
14 Co 4j 23 Co 4i 7.95 .
14 Co 4j 24 Co 4i 2.60 .
14 Co 4j 25 Co 4i 5.23 .
14 Co 4j 26 Co 4i 12.54 .
14 Co 4j 27 Co 4j 2.66 .
14 Co 4j 28 Co 4j 5.90 .
14 Co 4j 29 Co 4j 10.49 .
14 Co 4j 30 Co 4j 6.81 .
14 Co 4j 31 Co 2a 4.57 .
14 Co 4j 32 Co 2a 8.84 .
15 Co 4j 16 Co 4j 10.73 .
15 Co 4j 17 Co 4j 12.54 .
15 Co 4j 18 Co 4j 2.49 .
15 Co 4j 19 Co 4i 9.08 .
15 Co 4j 20 Co 4i 5.52 .
15 Co 4j 21 Co 4i 4.38 .
15 Co 4j 22 Co 4i 7.66 .
15 Co 4j 23 Co 4i 9.30 .
15 Co 4j 24 Co 4i 2.45 .
15 Co 4j 25 Co 4i 4.20 .
15 Co 4j 26 Co 4i 11.11 .
15 Co 4j 27 Co 4j 3.52 .
15 Co 4j 28 Co 4j 7.20 .
15 Co 4j 29 Co 4j 9.07 .
15 Co 4j 30 Co 4j 5.52 .
15 Co 4j 31 Co 2a 5.67 .
15 Co 4j 32 Co 2a 7.51 .
16 Co 4j 17 Co 4j 2.49 .
16 Co 4j 18 Co 4j 12.54 .
16 Co 4j 19 Co 4i 5.52 .
16 Co 4j 20 Co 4i 9.08 .
16 Co 4j 21 Co 4i 7.66 .
16 Co 4j 22 Co 4i 4.38 .
16 Co 4j 23 Co 4i 2.45 .
16 Co 4j 24 Co 4i 9.30 .
16 Co 4j 25 Co 4i 11.11 .
16 Co 4j 26 Co 4i 4.20 .
16 Co 4j 27 Co 4j 7.20 .
16 Co 4j 28 Co 4j 3.52 .
16 Co 4j 29 Co 4j 5.52 .
16 Co 4j 30 Co 4j 9.07 .
16 Co 4j 31 Co 2a 5.67 .
16 Co 4j 32 Co 2a 7.51 .
17 Co 4j 18 Co 4j 10.73 .
17 Co 4j 19 Co 4i 4.38 .
17 Co 4j 20 Co 4i 7.66 .
17 Co 4j 21 Co 4i 9.08 .
17 Co 4j 22 Co 4i 5.52 .
17 Co 4j 23 Co 4i 4.20 .
17 Co 4j 24 Co 4i 11.11 .
17 Co 4j 25 Co 4i 9.30 .
17 Co 4j 26 Co 4i 2.45 .
17 Co 4j 27 Co 4j 9.07 .
17 Co 4j 28 Co 4j 5.52 .
17 Co 4j 29 Co 4j 3.52 .
17 Co 4j 30 Co 4j 7.20 .
17 Co 4j 31 Co 2a 7.51 .
17 Co 4j 32 Co 2a 5.67 .
18 Co 4j 19 Co 4i 7.66 .
18 Co 4j 20 Co 4i 4.38 .
18 Co 4j 21 Co 4i 5.52 .
18 Co 4j 22 Co 4i 9.08 .
18 Co 4j 23 Co 4i 11.11 .
18 Co 4j 24 Co 4i 4.20 .
18 Co 4j 25 Co 4i 2.45 .
18 Co 4j 26 Co 4i 9.30 .
18 Co 4j 27 Co 4j 5.52 .
18 Co 4j 28 Co 4j 9.07 .
18 Co 4j 29 Co 4j 7.20 .
18 Co 4j 30 Co 4j 3.52 .
18 Co 4j 31 Co 2a 7.51 .
18 Co 4j 32 Co 2a 5.67 .
19 Co 4i 20 Co 4i 3.69 .
19 Co 4i 21 Co 4i 12.54 .
19 Co 4i 22 Co 4i 8.91 .
19 Co 4i 23 Co 4i 6.81 .
19 Co 4i 24 Co 4i 10.50 .
19 Co 4i 25 Co 4i 5.89 .
19 Co 4i 26 Co 4i 2.65 .
19 Co 4i 27 Co 4j 12.54 .
19 Co 4i 28 Co 4j 8.92 .
19 Co 4i 29 Co 4j 2.60 .
19 Co 4i 30 Co 4j 4.51 .
19 Co 4i 31 Co 2a 10.57 .
19 Co 4i 32 Co 2a 2.60 .
20 Co 4i 21 Co 4i 8.91 .
20 Co 4i 22 Co 4i 12.54 .
20 Co 4i 23 Co 4i 10.50 .
20 Co 4i 24 Co 4i 6.81 .
20 Co 4i 25 Co 4i 2.65 .
20 Co 4i 26 Co 4i 5.89 .
20 Co 4i 27 Co 4j 8.92 .
20 Co 4i 28 Co 4j 12.54 .
20 Co 4i 29 Co 4j 4.51 .
20 Co 4i 30 Co 4j 2.60 .
20 Co 4i 31 Co 2a 10.57 .
20 Co 4i 32 Co 2a 2.60 .
21 Co 4i 22 Co 4i 3.69 .
21 Co 4i 23 Co 4i 5.89 .
21 Co 4i 24 Co 4i 2.65 .
21 Co 4i 25 Co 4i 6.81 .
21 Co 4i 26 Co 4i 10.50 .
21 Co 4i 27 Co 4j 2.60 .
21 Co 4i 28 Co 4j 4.51 .
21 Co 4i 29 Co 4j 12.54 .
21 Co 4i 30 Co 4j 8.92 .
21 Co 4i 31 Co 2a 2.60 .
21 Co 4i 32 Co 2a 10.57 .
22 Co 4i 23 Co 4i 2.65 .
22 Co 4i 24 Co 4i 5.89 .
22 Co 4i 25 Co 4i 10.50 .
22 Co 4i 26 Co 4i 6.81 .
22 Co 4i 27 Co 4j 4.51 .
22 Co 4i 28 Co 4j 2.60 .
22 Co 4i 29 Co 4j 8.92 .
22 Co 4i 30 Co 4j 12.54 .
22 Co 4i 31 Co 2a 2.60 .
22 Co 4i 32 Co 2a 10.57 .
23 Co 4i 24 Co 4i 7.51 .
23 Co 4i 25 Co 4i 12.54 .
23 Co 4i 26 Co 4i 5.24 .
23 Co 4i 27 Co 4j 5.89 .
23 Co 4i 28 Co 4j 2.66 .
23 Co 4i 29 Co 4j 7.30 .
23 Co 4i 30 Co 4j 10.81 .
23 Co 4i 31 Co 2a 3.75 .
23 Co 4i 32 Co 2a 8.85 .
24 Co 4i 25 Co 4i 5.24 .
24 Co 4i 26 Co 4i 12.54 .
24 Co 4i 27 Co 4j 2.66 .
24 Co 4i 28 Co 4j 5.89 .
24 Co 4i 29 Co 4j 10.81 .
24 Co 4i 30 Co 4j 7.30 .
24 Co 4i 31 Co 2a 3.75 .
24 Co 4i 32 Co 2a 8.85 .
25 Co 4i 26 Co 4i 7.51 .
25 Co 4i 27 Co 4j 7.30 .
25 Co 4i 28 Co 4j 10.81 .
25 Co 4i 29 Co 4j 5.89 .
25 Co 4i 30 Co 4j 2.66 .
25 Co 4i 31 Co 2a 8.85 .
25 Co 4i 32 Co 2a 3.75 .
26 Co 4i 27 Co 4j 10.81 .
26 Co 4i 28 Co 4j 7.30 .
26 Co 4i 29 Co 4j 2.66 .
26 Co 4i 30 Co 4j 5.89 .
26 Co 4i 31 Co 2a 8.85 .
26 Co 4i 32 Co 2a 3.75 .
27 Co 4j 28 Co 4j 3.68 .
27 Co 4j 29 Co 4j 12.54 .
27 Co 4j 30 Co 4j 8.92 .
27 Co 4j 31 Co 2a 2.60 .
27 Co 4j 32 Co 2a 10.89 .
28 Co 4j 29 Co 4j 8.92 .
28 Co 4j 30 Co 4j 12.54 .
28 Co 4j 31 Co 2a 2.60 .
28 Co 4j 32 Co 2a 10.89 .
29 Co 4j 30 Co 4j 3.68 .
29 Co 4j 31 Co 2a 10.89 .
29 Co 4j 32 Co 2a 2.60 .
30 Co 4j 31 Co 2a 10.89 .
30 Co 4j 32 Co 2a 2.60 .
31 Co 2a 32 Co 2a 12.54 .
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) = (2, 18, 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

Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424
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