Material:

Co5Ge2

ID:

MMD-812

Explore database:

Compounds with the same formula: Co5Ge2 (2 entries found)
Compounds with the same elements: Co-Ge (27 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

Co5Ge2

The number of formula units per unit cell

4

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

17.1551

b (Å)

3.8060

c (Å)

4.9880

α (deg.)

90.000

β (deg.)

81.404

γ (deg.)

90.000

Volume (Å3)

322.019

Density (g/cm3)

9.075

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-64.7 meV/atom

Formation energy above hull

50.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co5Ge2

2 entries found

Compounds with the same elements: Co-Ge

27 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

17.79 μB/cell

Averaged magnetic moment

0.64 μB/atom

Magnetic polarization, Js = μ0Ms

0.64 T (= 509.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

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

Magnetic anisotropy constant, Kb-c

-1.07 MJ/m3 (= -1.08 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.74 MJ/m3 (= -0.75 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.99

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4i 0.152200 0.000000 0.008490 0.68 . .
2 Co 4i 0.847800 0.000000 0.991510 0.68 . .
3 Co 4i 0.652200 0.500000 0.008490 0.68 . .
4 Co 4i 0.347800 0.500000 0.991510 0.68 . .
5 Co 2c 0.000000 0.000000 0.500000 1.83 . .
6 Co 2c 0.500000 0.500000 0.500000 1.83 . .
7 Co 4i 0.437570 0.000000 0.722140 0.87 . .
8 Co 4i 0.562430 0.000000 0.277860 0.87 . .
9 Co 4i 0.937570 0.500000 0.722140 0.87 . .
10 Co 4i 0.062430 0.500000 0.277860 0.87 . .
11 Co 4i 0.135740 0.000000 0.523330 1.16 . .
12 Co 4i 0.864260 0.000000 0.476670 1.16 . .
13 Co 4i 0.635740 0.500000 0.523330 1.16 . .
14 Co 4i 0.364260 0.500000 0.476670 1.16 . .
15 Co 2a 0.000000 0.000000 0.000000 1.11 . .
16 Co 2a 0.500000 0.500000 0.000000 1.11 . .
17 Co 4i 0.278020 0.000000 0.310510 0.54 . .
18 Co 4i 0.721980 0.000000 0.689490 0.54 . .
19 Co 4i 0.778020 0.500000 0.310510 0.54 . .
20 Co 4i 0.221980 0.500000 0.689490 0.54 . .
21 Ge 4i 0.704800 0.000000 0.220260 -0.03 . .
22 Ge 4i 0.295200 0.000000 0.779740 -0.03 . .
23 Ge 4i 0.204800 0.500000 0.220260 -0.03 . .
24 Ge 4i 0.795200 0.500000 0.779740 -0.03 . .
25 Ge 4i 0.578560 0.000000 0.785980 -0.03 . .
26 Ge 4i 0.421440 0.000000 0.214020 -0.03 . .
27 Ge 4i 0.078560 0.500000 0.785980 -0.03 . .
28 Ge 4i 0.921440 0.500000 0.214020 -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 Co 4i 2 Co 4i 5.24 .
1 Co 4i 3 Co 4i 8.79 .
1 Co 4i 4 Co 4i 3.85 .
1 Co 4i 5 Co 2c 3.30 .
1 Co 4i 6 Co 2c 6.41 .
1 Co 4i 7 Co 4i 4.89 .
1 Co 4i 8 Co 4i 7.36 .
1 Co 4i 9 Co 4i 4.56 .
1 Co 4i 10 Co 4i 2.68 .
1 Co 4i 11 Co 4i 2.48 .
1 Co 4i 12 Co 4i 5.14 .
1 Co 4i 13 Co 4i 8.50 .
1 Co 4i 14 Co 4i 4.58 .
1 Co 4i 15 Co 2a 2.62 .
1 Co 4i 16 Co 2a 6.26 .
1 Co 4i 17 Co 4i 2.81 .
1 Co 4i 18 Co 4i 7.65 .
1 Co 4i 19 Co 4i 6.65 .
1 Co 4i 20 Co 4i 2.65 .
1 Co 4i 21 Ge 4i 7.59 .
1 Co 4i 22 Ge 4i 2.55 .
1 Co 4i 23 Ge 4i 2.42 .
1 Co 4i 24 Ge 4i 6.67 .
1 Co 4i 25 Ge 4i 7.23 .
1 Co 4i 26 Ge 4i 4.88 .
1 Co 4i 27 Ge 4i 2.62 .
1 Co 4i 28 Ge 4i 4.37 .
2 Co 4i 3 Co 4i 3.85 .
2 Co 4i 4 Co 4i 8.79 .
2 Co 4i 5 Co 2c 3.30 .
2 Co 4i 6 Co 2c 6.41 .
2 Co 4i 7 Co 4i 7.36 .
2 Co 4i 8 Co 4i 4.89 .
2 Co 4i 9 Co 4i 2.68 .
2 Co 4i 10 Co 4i 4.56 .
2 Co 4i 11 Co 4i 5.14 .
2 Co 4i 12 Co 4i 2.48 .
2 Co 4i 13 Co 4i 4.58 .
2 Co 4i 14 Co 4i 8.50 .
2 Co 4i 15 Co 2a 2.62 .
2 Co 4i 16 Co 2a 6.26 .
2 Co 4i 17 Co 4i 7.65 .
2 Co 4i 18 Co 4i 2.81 .
2 Co 4i 19 Co 4i 2.65 .
2 Co 4i 20 Co 4i 6.65 .
2 Co 4i 21 Ge 4i 2.55 .
2 Co 4i 22 Ge 4i 7.59 .
2 Co 4i 23 Ge 4i 6.67 .
2 Co 4i 24 Ge 4i 2.42 .
2 Co 4i 25 Ge 4i 4.88 .
2 Co 4i 26 Ge 4i 7.23 .
2 Co 4i 27 Ge 4i 4.37 .
2 Co 4i 28 Ge 4i 2.62 .
3 Co 4i 4 Co 4i 5.24 .
3 Co 4i 5 Co 2c 6.41 .
3 Co 4i 6 Co 2c 3.30 .
3 Co 4i 7 Co 4i 4.56 .
3 Co 4i 8 Co 4i 2.68 .
3 Co 4i 9 Co 4i 4.89 .
3 Co 4i 10 Co 4i 7.36 .
3 Co 4i 11 Co 4i 8.50 .
3 Co 4i 12 Co 4i 4.58 .
3 Co 4i 13 Co 4i 2.48 .
3 Co 4i 14 Co 4i 5.14 .
3 Co 4i 15 Co 2a 6.26 .
3 Co 4i 16 Co 2a 2.62 .
3 Co 4i 17 Co 4i 6.65 .
3 Co 4i 18 Co 4i 2.65 .
3 Co 4i 19 Co 4i 2.81 .
3 Co 4i 20 Co 4i 7.65 .
3 Co 4i 21 Ge 4i 2.42 .
3 Co 4i 22 Ge 4i 6.67 .
3 Co 4i 23 Ge 4i 7.59 .
3 Co 4i 24 Ge 4i 2.55 .
3 Co 4i 25 Ge 4i 2.62 .
3 Co 4i 26 Ge 4i 4.37 .
3 Co 4i 27 Ge 4i 7.23 .
3 Co 4i 28 Ge 4i 4.88 .
4 Co 4i 5 Co 2c 6.41 .
4 Co 4i 6 Co 2c 3.30 .
4 Co 4i 7 Co 4i 2.68 .
4 Co 4i 8 Co 4i 4.56 .
4 Co 4i 9 Co 4i 7.36 .
4 Co 4i 10 Co 4i 4.89 .
4 Co 4i 11 Co 4i 4.58 .
4 Co 4i 12 Co 4i 8.50 .
4 Co 4i 13 Co 4i 5.14 .
4 Co 4i 14 Co 4i 2.48 .
4 Co 4i 15 Co 2a 6.26 .
4 Co 4i 16 Co 2a 2.62 .
4 Co 4i 17 Co 4i 2.65 .
4 Co 4i 18 Co 4i 6.65 .
4 Co 4i 19 Co 4i 7.65 .
4 Co 4i 20 Co 4i 2.81 .
4 Co 4i 21 Ge 4i 6.67 .
4 Co 4i 22 Ge 4i 2.42 .
4 Co 4i 23 Ge 4i 2.55 .
4 Co 4i 24 Ge 4i 7.59 .
4 Co 4i 25 Ge 4i 4.37 .
4 Co 4i 26 Ge 4i 2.62 .
4 Co 4i 27 Ge 4i 4.88 .
4 Co 4i 28 Ge 4i 7.23 .
5 Co 2c 6 Co 2c 8.79 .
5 Co 2c 7 Co 4i 7.75 .
5 Co 2c 8 Co 4i 7.75 .
5 Co 2c 9 Co 4i 2.38 .
5 Co 2c 10 Co 4i 2.38 .
5 Co 2c 11 Co 4i 2.35 .
5 Co 2c 12 Co 4i 2.35 .
5 Co 2c 13 Co 4i 6.52 .
5 Co 2c 14 Co 4i 6.52 .
5 Co 2c 15 Co 2a 2.49 .
5 Co 2c 16 Co 2a 8.78 .
5 Co 2c 17 Co 4i 4.72 .
5 Co 2c 18 Co 4i 4.72 .
5 Co 2c 19 Co 4i 4.48 .
5 Co 2c 20 Co 4i 4.48 .
5 Co 2c 21 Ge 4i 5.45 .
5 Co 2c 22 Ge 4i 5.45 .
5 Co 2c 23 Ge 4i 4.06 .
5 Co 2c 24 Ge 4i 4.06 .
5 Co 2c 25 Ge 4i 7.16 .
5 Co 2c 26 Ge 4i 7.16 .
5 Co 2c 27 Ge 4i 2.84 .
5 Co 2c 28 Ge 4i 2.84 .
6 Co 2c 7 Co 4i 2.38 .
6 Co 2c 8 Co 4i 2.38 .
6 Co 2c 9 Co 4i 7.75 .
6 Co 2c 10 Co 4i 7.75 .
6 Co 2c 11 Co 4i 6.52 .
6 Co 2c 12 Co 4i 6.52 .
6 Co 2c 13 Co 4i 2.35 .
6 Co 2c 14 Co 4i 2.35 .
6 Co 2c 15 Co 2a 8.78 .
6 Co 2c 16 Co 2a 2.49 .
6 Co 2c 17 Co 4i 4.48 .
6 Co 2c 18 Co 4i 4.48 .
6 Co 2c 19 Co 4i 4.72 .
6 Co 2c 20 Co 4i 4.72 .
6 Co 2c 21 Ge 4i 4.06 .
6 Co 2c 22 Ge 4i 4.06 .
6 Co 2c 23 Ge 4i 5.45 .
6 Co 2c 24 Ge 4i 5.45 .
6 Co 2c 25 Ge 4i 2.84 .
6 Co 2c 26 Ge 4i 2.84 .
6 Co 2c 27 Ge 4i 7.16 .
6 Co 2c 28 Ge 4i 7.16 .
7 Co 4i 8 Co 4i 2.84 .
7 Co 4i 9 Co 4i 8.79 .
7 Co 4i 10 Co 4i 6.88 .
7 Co 4i 11 Co 4i 5.42 .
7 Co 4i 12 Co 4i 7.24 .
7 Co 4i 13 Co 4i 3.89 .
7 Co 4i 14 Co 4i 2.68 .
7 Co 4i 15 Co 2a 7.43 .
7 Co 4i 16 Co 2a 2.67 .
7 Co 4i 17 Co 4i 3.66 .
7 Co 4i 18 Co 4i 4.86 .
7 Co 4i 19 Co 4i 6.19 .
7 Co 4i 20 Co 4i 4.18 .
7 Co 4i 21 Ge 4i 4.88 .
7 Co 4i 22 Ge 4i 2.42 .
7 Co 4i 23 Ge 4i 4.77 .
7 Co 4i 24 Ge 4i 6.47 .
7 Co 4i 25 Ge 4i 2.49 .
7 Co 4i 26 Ge 4i 2.43 .
7 Co 4i 27 Ge 4i 6.41 .
7 Co 4i 28 Ge 4i 8.52 .
8 Co 4i 9 Co 4i 6.88 .
8 Co 4i 10 Co 4i 8.79 .
8 Co 4i 11 Co 4i 7.24 .
8 Co 4i 12 Co 4i 5.42 .
8 Co 4i 13 Co 4i 2.68 .
8 Co 4i 14 Co 4i 3.89 .
8 Co 4i 15 Co 2a 7.43 .
8 Co 4i 16 Co 2a 2.67 .
8 Co 4i 17 Co 4i 4.86 .
8 Co 4i 18 Co 4i 3.66 .
8 Co 4i 19 Co 4i 4.18 .
8 Co 4i 20 Co 4i 6.19 .
8 Co 4i 21 Ge 4i 2.42 .
8 Co 4i 22 Ge 4i 4.88 .
8 Co 4i 23 Ge 4i 6.47 .
8 Co 4i 24 Ge 4i 4.77 .
8 Co 4i 25 Ge 4i 2.43 .
8 Co 4i 26 Ge 4i 2.49 .
8 Co 4i 27 Ge 4i 8.52 .
8 Co 4i 28 Ge 4i 6.41 .
9 Co 4i 10 Co 4i 2.84 .
9 Co 4i 11 Co 4i 3.89 .
9 Co 4i 12 Co 4i 2.68 .
9 Co 4i 13 Co 4i 5.42 .
9 Co 4i 14 Co 4i 7.24 .
9 Co 4i 15 Co 2a 2.67 .
9 Co 4i 16 Co 2a 7.43 .
9 Co 4i 17 Co 4i 6.19 .
9 Co 4i 18 Co 4i 4.18 .
9 Co 4i 19 Co 4i 3.66 .
9 Co 4i 20 Co 4i 4.86 .
9 Co 4i 21 Ge 4i 4.77 .
9 Co 4i 22 Ge 4i 6.47 .
9 Co 4i 23 Ge 4i 4.88 .
9 Co 4i 24 Ge 4i 2.42 .
9 Co 4i 25 Ge 4i 6.41 .
9 Co 4i 26 Ge 4i 8.52 .
9 Co 4i 27 Ge 4i 2.49 .
9 Co 4i 28 Ge 4i 2.43 .
10 Co 4i 11 Co 4i 2.68 .
10 Co 4i 12 Co 4i 3.89 .
10 Co 4i 13 Co 4i 7.24 .
10 Co 4i 14 Co 4i 5.42 .
10 Co 4i 15 Co 2a 2.67 .
10 Co 4i 16 Co 2a 7.43 .
10 Co 4i 17 Co 4i 4.18 .
10 Co 4i 18 Co 4i 6.19 .
10 Co 4i 19 Co 4i 4.86 .
10 Co 4i 20 Co 4i 3.66 .
10 Co 4i 21 Ge 4i 6.47 .
10 Co 4i 22 Ge 4i 4.77 .
10 Co 4i 23 Ge 4i 2.42 .
10 Co 4i 24 Ge 4i 4.88 .
10 Co 4i 25 Ge 4i 8.52 .
10 Co 4i 26 Ge 4i 6.41 .
10 Co 4i 27 Ge 4i 2.43 .
10 Co 4i 28 Ge 4i 2.49 .
11 Co 4i 12 Co 4i 4.70 .
11 Co 4i 13 Co 4i 8.79 .
11 Co 4i 14 Co 4i 4.33 .
11 Co 4i 15 Co 2a 3.07 .
11 Co 4i 16 Co 2a 6.68 .
11 Co 4i 17 Co 4i 2.51 .
11 Co 4i 18 Co 4i 7.02 .
11 Co 4i 19 Co 4i 6.66 .
11 Co 4i 20 Co 4i 2.62 .
11 Co 4i 21 Ge 4i 7.68 .
11 Co 4i 22 Ge 4i 3.19 .
11 Co 4i 23 Ge 4i 2.60 .
11 Co 4i 24 Ge 4i 6.10 .
11 Co 4i 25 Ge 4i 7.90 .
11 Co 4i 26 Ge 4i 4.91 .
11 Co 4i 27 Ge 4i 2.43 .
11 Co 4i 28 Ge 4i 4.61 .
12 Co 4i 13 Co 4i 4.33 .
12 Co 4i 14 Co 4i 8.79 .
12 Co 4i 15 Co 2a 3.07 .
12 Co 4i 16 Co 2a 6.68 .
12 Co 4i 17 Co 4i 7.02 .
12 Co 4i 18 Co 4i 2.51 .
12 Co 4i 19 Co 4i 2.62 .
12 Co 4i 20 Co 4i 6.66 .
12 Co 4i 21 Ge 4i 3.19 .
12 Co 4i 22 Ge 4i 7.68 .
12 Co 4i 23 Ge 4i 6.10 .
12 Co 4i 24 Ge 4i 2.60 .
12 Co 4i 25 Ge 4i 4.91 .
12 Co 4i 26 Ge 4i 7.90 .
12 Co 4i 27 Ge 4i 4.61 .
12 Co 4i 28 Ge 4i 2.43 .
13 Co 4i 14 Co 4i 4.70 .
13 Co 4i 15 Co 2a 6.68 .
13 Co 4i 16 Co 2a 3.07 .
13 Co 4i 17 Co 4i 6.66 .
13 Co 4i 18 Co 4i 2.62 .
13 Co 4i 19 Co 4i 2.51 .
13 Co 4i 20 Co 4i 7.02 .
13 Co 4i 21 Ge 4i 2.60 .
13 Co 4i 22 Ge 4i 6.10 .
13 Co 4i 23 Ge 4i 7.68 .
13 Co 4i 24 Ge 4i 3.19 .
13 Co 4i 25 Ge 4i 2.43 .
13 Co 4i 26 Ge 4i 4.61 .
13 Co 4i 27 Ge 4i 7.90 .
13 Co 4i 28 Ge 4i 4.91 .
14 Co 4i 15 Co 2a 6.68 .
14 Co 4i 16 Co 2a 3.07 .
14 Co 4i 17 Co 4i 2.62 .
14 Co 4i 18 Co 4i 6.66 .
14 Co 4i 19 Co 4i 7.02 .
14 Co 4i 20 Co 4i 2.51 .
14 Co 4i 21 Ge 4i 6.10 .
14 Co 4i 22 Ge 4i 2.60 .
14 Co 4i 23 Ge 4i 3.19 .
14 Co 4i 24 Ge 4i 7.68 .
14 Co 4i 25 Ge 4i 4.61 .
14 Co 4i 26 Ge 4i 2.43 .
14 Co 4i 27 Ge 4i 4.91 .
14 Co 4i 28 Ge 4i 7.90 .
15 Co 2a 16 Co 2a 8.79 .
15 Co 2a 17 Co 4i 5.23 .
15 Co 2a 18 Co 4i 5.23 .
15 Co 2a 19 Co 4i 4.33 .
15 Co 2a 20 Co 4i 4.33 .
15 Co 2a 21 Ge 4i 5.02 .
15 Co 2a 22 Ge 4i 5.02 .
15 Co 2a 23 Ge 4i 4.28 .
15 Co 2a 24 Ge 4i 4.28 .
15 Co 2a 25 Ge 4i 7.46 .
15 Co 2a 26 Ge 4i 7.46 .
15 Co 2a 27 Ge 4i 2.48 .
15 Co 2a 28 Ge 4i 2.48 .
16 Co 2a 17 Co 4i 4.33 .
16 Co 2a 18 Co 4i 4.33 .
16 Co 2a 19 Co 4i 5.23 .
16 Co 2a 20 Co 4i 5.23 .
16 Co 2a 21 Ge 4i 4.28 .
16 Co 2a 22 Ge 4i 4.28 .
16 Co 2a 23 Ge 4i 5.02 .
16 Co 2a 24 Ge 4i 5.02 .
16 Co 2a 25 Ge 4i 2.48 .
16 Co 2a 26 Ge 4i 2.48 .
16 Co 2a 27 Ge 4i 7.46 .
16 Co 2a 28 Ge 4i 7.46 .
17 Co 4i 18 Co 4i 7.78 .
17 Co 4i 19 Co 4i 8.79 .
17 Co 4i 20 Co 4i 2.75 .
17 Co 4i 21 Ge 4i 7.27 .
17 Co 4i 22 Ge 4i 2.40 .
17 Co 4i 23 Ge 4i 2.36 .
17 Co 4i 24 Ge 4i 8.48 .
17 Co 4i 25 Ge 4i 5.42 .
17 Co 4i 26 Ge 4i 2.44 .
17 Co 4i 27 Ge 4i 4.30 .
17 Co 4i 28 Ge 4i 6.49 .
18 Co 4i 19 Co 4i 2.75 .
18 Co 4i 20 Co 4i 8.79 .
18 Co 4i 21 Ge 4i 2.40 .
18 Co 4i 22 Ge 4i 7.27 .
18 Co 4i 23 Ge 4i 8.48 .
18 Co 4i 24 Ge 4i 2.36 .
18 Co 4i 25 Ge 4i 2.44 .
18 Co 4i 26 Ge 4i 5.42 .
18 Co 4i 27 Ge 4i 6.49 .
18 Co 4i 28 Ge 4i 4.30 .
19 Co 4i 20 Co 4i 7.78 .
19 Co 4i 21 Ge 4i 2.36 .
19 Co 4i 22 Ge 4i 8.48 .
19 Co 4i 23 Ge 4i 7.27 .
19 Co 4i 24 Ge 4i 2.40 .
19 Co 4i 25 Ge 4i 4.30 .
19 Co 4i 26 Ge 4i 6.49 .
19 Co 4i 27 Ge 4i 5.42 .
19 Co 4i 28 Ge 4i 2.44 .
20 Co 4i 21 Ge 4i 8.48 .
20 Co 4i 22 Ge 4i 2.36 .
20 Co 4i 23 Ge 4i 2.40 .
20 Co 4i 24 Ge 4i 7.27 .
20 Co 4i 25 Ge 4i 6.49 .
20 Co 4i 26 Ge 4i 4.30 .
20 Co 4i 27 Ge 4i 2.44 .
20 Co 4i 28 Ge 4i 5.42 .
21 Ge 4i 22 Ge 4i 7.16 .
21 Ge 4i 23 Ge 4i 8.79 .
21 Ge 4i 24 Ge 4i 3.14 .
21 Ge 4i 25 Ge 4i 3.28 .
21 Ge 4i 26 Ge 4i 4.87 .
21 Ge 4i 27 Ge 4i 6.73 .
21 Ge 4i 28 Ge 4i 4.17 .
22 Ge 4i 23 Ge 4i 3.14 .
22 Ge 4i 24 Ge 4i 8.79 .
22 Ge 4i 25 Ge 4i 4.87 .
22 Ge 4i 26 Ge 4i 3.28 .
22 Ge 4i 27 Ge 4i 4.17 .
22 Ge 4i 28 Ge 4i 6.73 .
23 Ge 4i 24 Ge 4i 7.16 .
23 Ge 4i 25 Ge 4i 6.73 .
23 Ge 4i 26 Ge 4i 4.17 .
23 Ge 4i 27 Ge 4i 3.28 .
23 Ge 4i 28 Ge 4i 4.87 .
24 Ge 4i 25 Ge 4i 4.17 .
24 Ge 4i 26 Ge 4i 6.73 .
24 Ge 4i 27 Ge 4i 4.87 .
24 Ge 4i 28 Ge 4i 3.28 .
25 Ge 4i 26 Ge 4i 3.18 .
25 Ge 4i 27 Ge 4i 8.79 .
25 Ge 4i 28 Ge 4i 6.43 .
26 Ge 4i 27 Ge 4i 6.43 .
26 Ge 4i 28 Ge 4i 8.79 .
27 Ge 4i 28 Ge 4i 3.18 .
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) = (1, 1, 1) 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: