Material:

Co2(GeS)3

ID:

MMD-1884

Explore database:

Compounds with the same formula: Co2(GeS)3 (2 entries found)
Compounds with the same elements: Co-Ge-S (2 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

Co2(GeS)3

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

6

Structure search

MP

Lattice parameters:

a (Å)

11.6438

b (Å)

7.9097

c (Å)

7.8251

α (deg.)

90.000

β (deg.)

131.161

γ (deg.)

90.000

Volume (Å3)

542.579

Density (g/cm3)

5.288

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-173.3 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Co2(GeS)3

2 entries found

Compounds with the same elements: Co-Ge-S

2 entries found

Binary compounds in Co-Ge system

27 entries found

Binary compounds in Co-S system

12 entries found

Binary compounds in Ge-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4f 0.250000 0.250000 0.500000 -0.00 . .
2 Co 4f 0.750000 0.750000 0.000000 -0.00 . .
3 Co 4f 0.250000 0.750000 0.500000 -0.00 . .
4 Co 4f 0.250000 0.750000 0.000000 -0.00 . .
5 Co 4e 0.750000 0.750000 0.500000 -0.00 . .
6 Co 4e 0.250000 0.250000 0.000000 -0.00 . .
7 Co 4e 0.750000 0.250000 0.500000 -0.00 . .
8 Co 4e 0.750000 0.250000 0.000000 -0.00 . .
9 Ge 4i 0.145976 0.000000 0.796746 -0.00 . .
10 Ge 4i 0.354024 0.500000 0.203254 -0.00 . .
11 Ge 4i 0.502417 0.841080 0.840696 0.00 . .
12 Ge 4i 0.997583 0.658920 0.159304 0.00 . .
13 Ge 8j 0.502417 0.158920 0.840696 0.00 . .
14 Ge 8j 0.997583 0.341080 0.159304 0.00 . .
15 Ge 8j 0.645976 0.500000 0.796746 -0.00 . .
16 Ge 8j 0.854024 0.000000 0.203254 -0.00 . .
17 Ge 8j 0.002417 0.341080 0.840696 0.00 . .
18 Ge 8j 0.497583 0.158920 0.159304 0.00 . .
19 Ge 8j 0.002417 0.658920 0.840696 0.00 . .
20 Ge 8j 0.497583 0.841080 0.159304 0.00 . .
21 S 8j 0.697806 0.861484 0.702642 -0.00 . .
22 S 8j 0.802194 0.638516 0.297358 -0.00 . .
23 S 8j 0.302194 0.861484 0.297358 -0.00 . .
24 S 8j 0.197806 0.638516 0.702642 -0.00 . .
25 S 8j 0.146893 0.000000 0.488223 0.00 . .
26 S 8j 0.353107 0.500000 0.511777 0.00 . .
27 S 8j 0.197806 0.361484 0.702642 -0.00 . .
28 S 8j 0.302194 0.138516 0.297358 -0.00 . .
29 S 4i 0.802194 0.361484 0.297358 -0.00 . .
30 S 4i 0.697806 0.138516 0.702642 -0.00 . .
31 S 4i 0.646893 0.500000 0.488223 0.00 . .
32 S 4i 0.853107 0.000000 0.511777 0.00 . .
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 4f 2 Co 4f 5.90 .
1 Co 4f 3 Co 4f 3.95 .
1 Co 4f 4 Co 4f 5.56 .
1 Co 4f 5 Co 4e 7.04 .
1 Co 4f 6 Co 4e 3.91 .
1 Co 4f 7 Co 4e 5.82 .
1 Co 4f 8 Co 4e 4.38 .
1 Co 4f 9 Ge 4i 3.80 .
1 Co 4f 10 Ge 4i 3.80 .
1 Co 4f 11 Ge 4i 3.99 .
1 Co 4f 12 Ge 4i 3.99 .
1 Co 4f 13 Ge 8j 2.44 .
1 Co 4f 14 Ge 8j 2.44 .
1 Co 4f 15 Ge 8j 4.06 .
1 Co 4f 16 Ge 8j 4.06 .
1 Co 4f 17 Ge 8j 3.98 .
1 Co 4f 18 Ge 8j 3.98 .
1 Co 4f 19 Ge 8j 5.08 .
1 Co 4f 20 Ge 8j 5.08 .
1 Co 4f 21 S 8j 5.32 .
1 Co 4f 22 S 8j 5.32 .
1 Co 4f 23 S 8j 3.69 .
1 Co 4f 24 S 8j 3.69 .
1 Co 4f 25 S 8j 2.28 .
1 Co 4f 26 S 8j 2.28 .
1 Co 4f 27 S 8j 2.22 .
1 Co 4f 28 S 8j 2.22 .
1 Co 4f 29 S 4i 4.43 .
1 Co 4f 30 S 4i 4.43 .
1 Co 4f 31 S 4i 5.08 .
1 Co 4f 32 S 4i 5.08 .
2 Co 4f 3 Co 4f 4.38 .
2 Co 4f 4 Co 4f 5.82 .
2 Co 4f 5 Co 4e 3.91 .
2 Co 4f 6 Co 4e 7.04 .
2 Co 4f 7 Co 4e 5.56 .
2 Co 4f 8 Co 4e 3.95 .
2 Co 4f 9 Ge 4i 5.12 .
2 Co 4f 10 Ge 4i 5.12 .
2 Co 4f 11 Ge 4i 2.38 .
2 Co 4f 12 Ge 4i 2.38 .
2 Co 4f 13 Ge 8j 3.95 .
2 Co 4f 14 Ge 8j 3.95 .
2 Co 4f 15 Ge 8j 2.32 .
2 Co 4f 16 Ge 8j 2.32 .
2 Co 4f 17 Ge 8j 5.05 .
2 Co 4f 18 Ge 8j 5.05 .
2 Co 4f 19 Ge 8j 3.94 .
2 Co 4f 20 Ge 8j 3.94 .
2 Co 4f 21 S 8j 2.17 .
2 Co 4f 22 S 8j 2.17 .
2 Co 4f 23 S 8j 4.52 .
2 Co 4f 24 S 8j 4.52 .
2 Co 4f 25 S 8j 4.08 .
2 Co 4f 26 S 8j 4.08 .
2 Co 4f 27 S 8j 5.40 .
2 Co 4f 28 S 8j 5.40 .
2 Co 4f 29 S 4i 3.66 .
2 Co 4f 30 S 4i 3.66 .
2 Co 4f 31 S 4i 3.88 .
2 Co 4f 32 S 4i 3.88 .
3 Co 4f 4 Co 4f 3.91 .
3 Co 4f 5 Co 4e 5.82 .
3 Co 4f 6 Co 4e 5.56 .
3 Co 4f 7 Co 4e 7.04 .
3 Co 4f 8 Co 4e 5.90 .
3 Co 4f 9 Ge 4i 3.80 .
3 Co 4f 10 Ge 4i 3.80 .
3 Co 4f 11 Ge 4i 2.44 .
3 Co 4f 12 Ge 4i 2.44 .
3 Co 4f 13 Ge 8j 3.99 .
3 Co 4f 14 Ge 8j 3.99 .
3 Co 4f 15 Ge 8j 4.06 .
3 Co 4f 16 Ge 8j 4.06 .
3 Co 4f 17 Ge 8j 5.08 .
3 Co 4f 18 Ge 8j 5.08 .
3 Co 4f 19 Ge 8j 3.98 .
3 Co 4f 20 Ge 8j 3.98 .
3 Co 4f 21 S 8j 4.43 .
3 Co 4f 22 S 8j 4.43 .
3 Co 4f 23 S 8j 2.22 .
3 Co 4f 24 S 8j 2.22 .
3 Co 4f 25 S 8j 2.28 .
3 Co 4f 26 S 8j 2.28 .
3 Co 4f 27 S 8j 3.69 .
3 Co 4f 28 S 8j 3.69 .
3 Co 4f 29 S 4i 5.32 .
3 Co 4f 30 S 4i 5.32 .
3 Co 4f 31 S 4i 5.08 .
3 Co 4f 32 S 4i 5.08 .
4 Co 4f 5 Co 4e 4.38 .
4 Co 4f 6 Co 4e 3.95 .
4 Co 4f 7 Co 4e 5.90 .
4 Co 4f 8 Co 4e 7.04 .
4 Co 4f 9 Ge 4i 2.32 .
4 Co 4f 10 Ge 4i 2.32 .
4 Co 4f 11 Ge 4i 3.94 .
4 Co 4f 12 Ge 4i 3.94 .
4 Co 4f 13 Ge 8j 5.05 .
4 Co 4f 14 Ge 8j 5.05 .
4 Co 4f 15 Ge 8j 5.12 .
4 Co 4f 16 Ge 8j 5.12 .
4 Co 4f 17 Ge 8j 3.95 .
4 Co 4f 18 Ge 8j 3.95 .
4 Co 4f 19 Ge 8j 2.38 .
4 Co 4f 20 Ge 8j 2.38 .
4 Co 4f 21 S 8j 4.52 .
4 Co 4f 22 S 8j 4.52 .
4 Co 4f 23 S 8j 2.17 .
4 Co 4f 24 S 8j 2.17 .
4 Co 4f 25 S 8j 3.88 .
4 Co 4f 26 S 8j 3.88 .
4 Co 4f 27 S 8j 3.66 .
4 Co 4f 28 S 8j 3.66 .
4 Co 4f 29 S 4i 5.40 .
4 Co 4f 30 S 4i 5.40 .
4 Co 4f 31 S 4i 4.08 .
4 Co 4f 32 S 4i 4.08 .
5 Co 4e 6 Co 4e 5.90 .
5 Co 4e 7 Co 4e 3.95 .
5 Co 4e 8 Co 4e 5.56 .
5 Co 4e 9 Ge 4i 4.06 .
5 Co 4e 10 Ge 4i 4.06 .
5 Co 4e 11 Ge 4i 3.98 .
5 Co 4e 12 Ge 4i 3.98 .
5 Co 4e 13 Ge 8j 5.08 .
5 Co 4e 14 Ge 8j 5.08 .
5 Co 4e 15 Ge 8j 3.80 .
5 Co 4e 16 Ge 8j 3.80 .
5 Co 4e 17 Ge 8j 3.99 .
5 Co 4e 18 Ge 8j 3.99 .
5 Co 4e 19 Ge 8j 2.44 .
5 Co 4e 20 Ge 8j 2.44 .
5 Co 4e 21 S 8j 2.22 .
5 Co 4e 22 S 8j 2.22 .
5 Co 4e 23 S 8j 4.43 .
5 Co 4e 24 S 8j 4.43 .
5 Co 4e 25 S 8j 5.08 .
5 Co 4e 26 S 8j 5.08 .
5 Co 4e 27 S 8j 5.32 .
5 Co 4e 28 S 8j 5.32 .
5 Co 4e 29 S 4i 3.69 .
5 Co 4e 30 S 4i 3.69 .
5 Co 4e 31 S 4i 2.28 .
5 Co 4e 32 S 4i 2.28 .
6 Co 4e 7 Co 4e 4.38 .
6 Co 4e 8 Co 4e 5.82 .
6 Co 4e 9 Ge 4i 2.32 .
6 Co 4e 10 Ge 4i 2.32 .
6 Co 4e 11 Ge 4i 5.05 .
6 Co 4e 12 Ge 4i 5.05 .
6 Co 4e 13 Ge 8j 3.94 .
6 Co 4e 14 Ge 8j 3.94 .
6 Co 4e 15 Ge 8j 5.12 .
6 Co 4e 16 Ge 8j 5.12 .
6 Co 4e 17 Ge 8j 2.38 .
6 Co 4e 18 Ge 8j 2.38 .
6 Co 4e 19 Ge 8j 3.95 .
6 Co 4e 20 Ge 8j 3.95 .
6 Co 4e 21 S 8j 5.40 .
6 Co 4e 22 S 8j 5.40 .
6 Co 4e 23 S 8j 3.66 .
6 Co 4e 24 S 8j 3.66 .
6 Co 4e 25 S 8j 3.88 .
6 Co 4e 26 S 8j 3.88 .
6 Co 4e 27 S 8j 2.17 .
6 Co 4e 28 S 8j 2.17 .
6 Co 4e 29 S 4i 4.52 .
6 Co 4e 30 S 4i 4.52 .
6 Co 4e 31 S 4i 4.08 .
6 Co 4e 32 S 4i 4.08 .
7 Co 4e 8 Co 4e 3.91 .
7 Co 4e 9 Ge 4i 4.06 .
7 Co 4e 10 Ge 4i 4.06 .
7 Co 4e 11 Ge 4i 5.08 .
7 Co 4e 12 Ge 4i 5.08 .
7 Co 4e 13 Ge 8j 3.98 .
7 Co 4e 14 Ge 8j 3.98 .
7 Co 4e 15 Ge 8j 3.80 .
7 Co 4e 16 Ge 8j 3.80 .
7 Co 4e 17 Ge 8j 2.44 .
7 Co 4e 18 Ge 8j 2.44 .
7 Co 4e 19 Ge 8j 3.99 .
7 Co 4e 20 Ge 8j 3.99 .
7 Co 4e 21 S 8j 3.69 .
7 Co 4e 22 S 8j 3.69 .
7 Co 4e 23 S 8j 5.32 .
7 Co 4e 24 S 8j 5.32 .
7 Co 4e 25 S 8j 5.08 .
7 Co 4e 26 S 8j 5.08 .
7 Co 4e 27 S 8j 4.43 .
7 Co 4e 28 S 8j 4.43 .
7 Co 4e 29 S 4i 2.22 .
7 Co 4e 30 S 4i 2.22 .
7 Co 4e 31 S 4i 2.28 .
7 Co 4e 32 S 4i 2.28 .
8 Co 4e 9 Ge 4i 5.12 .
8 Co 4e 10 Ge 4i 5.12 .
8 Co 4e 11 Ge 4i 3.95 .
8 Co 4e 12 Ge 4i 3.95 .
8 Co 4e 13 Ge 8j 2.38 .
8 Co 4e 14 Ge 8j 2.38 .
8 Co 4e 15 Ge 8j 2.32 .
8 Co 4e 16 Ge 8j 2.32 .
8 Co 4e 17 Ge 8j 3.94 .
8 Co 4e 18 Ge 8j 3.94 .
8 Co 4e 19 Ge 8j 5.05 .
8 Co 4e 20 Ge 8j 5.05 .
8 Co 4e 21 S 8j 3.66 .
8 Co 4e 22 S 8j 3.66 .
8 Co 4e 23 S 8j 5.40 .
8 Co 4e 24 S 8j 5.40 .
8 Co 4e 25 S 8j 4.08 .
8 Co 4e 26 S 8j 4.08 .
8 Co 4e 27 S 8j 4.52 .
8 Co 4e 28 S 8j 4.52 .
8 Co 4e 29 S 4i 2.17 .
8 Co 4e 30 S 4i 2.17 .
8 Co 4e 31 S 4i 3.88 .
8 Co 4e 32 S 4i 3.88 .
9 Ge 4i 10 Ge 4i 4.64 .
9 Ge 4i 11 Ge 4i 4.13 .
9 Ge 4i 12 Ge 4i 4.88 .
9 Ge 4i 13 Ge 8j 4.13 .
9 Ge 4i 14 Ge 8j 4.88 .
9 Ge 4i 15 Ge 8j 7.04 .
9 Ge 4i 16 Ge 8j 3.51 .
9 Ge 4i 17 Ge 8j 3.31 .
9 Ge 4i 18 Ge 8j 3.33 .
9 Ge 4i 19 Ge 8j 3.31 .
9 Ge 4i 20 Ge 8j 3.33 .
9 Ge 4i 21 S 8j 4.89 .
9 Ge 4i 22 S 8j 4.34 .
9 Ge 4i 23 S 8j 3.24 .
9 Ge 4i 24 S 8j 3.11 .
9 Ge 4i 25 S 8j 2.42 .
9 Ge 4i 26 S 8j 5.79 .
9 Ge 4i 27 S 8j 3.11 .
9 Ge 4i 28 S 8j 3.24 .
9 Ge 4i 29 S 4i 4.34 .
9 Ge 4i 30 S 4i 4.89 .
9 Ge 4i 31 S 4i 6.06 .
9 Ge 4i 32 S 4i 2.57 .
10 Ge 4i 11 Ge 4i 4.88 .
10 Ge 4i 12 Ge 4i 4.13 .
10 Ge 4i 13 Ge 8j 4.88 .
10 Ge 4i 14 Ge 8j 4.13 .
10 Ge 4i 15 Ge 8j 3.51 .
10 Ge 4i 16 Ge 8j 7.04 .
10 Ge 4i 17 Ge 8j 3.33 .
10 Ge 4i 18 Ge 8j 3.31 .
10 Ge 4i 19 Ge 8j 3.33 .
10 Ge 4i 20 Ge 8j 3.31 .
10 Ge 4i 21 S 8j 4.34 .
10 Ge 4i 22 S 8j 4.89 .
10 Ge 4i 23 S 8j 3.11 .
10 Ge 4i 24 S 8j 3.24 .
10 Ge 4i 25 S 8j 5.79 .
10 Ge 4i 26 S 8j 2.42 .
10 Ge 4i 27 S 8j 3.24 .
10 Ge 4i 28 S 8j 3.11 .
10 Ge 4i 29 S 4i 4.89 .
10 Ge 4i 30 S 4i 4.34 .
10 Ge 4i 31 S 4i 2.57 .
10 Ge 4i 32 S 4i 6.06 .
11 Ge 4i 12 Ge 4i 4.76 .
11 Ge 4i 13 Ge 8j 2.51 .
11 Ge 4i 14 Ge 8j 6.01 .
11 Ge 4i 15 Ge 8j 3.31 .
11 Ge 4i 16 Ge 8j 3.33 .
11 Ge 4i 17 Ge 8j 7.04 .
11 Ge 4i 18 Ge 8j 3.57 .
11 Ge 4i 19 Ge 8j 6.00 .
11 Ge 4i 20 Ge 8j 2.53 .
11 Ge 4i 21 S 8j 3.10 .
11 Ge 4i 22 S 8j 3.33 .
11 Ge 4i 23 S 8j 3.24 .
11 Ge 4i 24 S 8j 3.36 .
11 Ge 4i 25 S 8j 3.36 .
11 Ge 4i 26 S 8j 3.32 .
11 Ge 4i 27 S 8j 4.81 .
11 Ge 4i 28 S 8j 4.00 .
11 Ge 4i 29 S 4i 4.79 .
11 Ge 4i 30 S 4i 3.89 .
11 Ge 4i 31 S 4i 4.88 .
11 Ge 4i 32 S 4i 4.20 .
12 Ge 4i 13 Ge 8j 6.01 .
12 Ge 4i 14 Ge 8j 2.51 .
12 Ge 4i 15 Ge 8j 3.33 .
12 Ge 4i 16 Ge 8j 3.31 .
12 Ge 4i 17 Ge 8j 3.57 .
12 Ge 4i 18 Ge 8j 7.04 .
12 Ge 4i 19 Ge 8j 2.53 .
12 Ge 4i 20 Ge 8j 6.00 .
12 Ge 4i 21 S 8j 3.33 .
12 Ge 4i 22 S 8j 3.10 .
12 Ge 4i 23 S 8j 3.36 .
12 Ge 4i 24 S 8j 3.24 .
12 Ge 4i 25 S 8j 3.32 .
12 Ge 4i 26 S 8j 3.36 .
12 Ge 4i 27 S 8j 4.00 .
12 Ge 4i 28 S 8j 4.81 .
12 Ge 4i 29 S 4i 3.89 .
12 Ge 4i 30 S 4i 4.79 .
12 Ge 4i 31 S 4i 4.20 .
12 Ge 4i 32 S 4i 4.88 .
13 Ge 8j 14 Ge 8j 4.76 .
13 Ge 8j 15 Ge 8j 3.31 .
13 Ge 8j 16 Ge 8j 3.33 .
13 Ge 8j 17 Ge 8j 6.00 .
13 Ge 8j 18 Ge 8j 2.53 .
13 Ge 8j 19 Ge 8j 7.04 .
13 Ge 8j 20 Ge 8j 3.57 .
13 Ge 8j 21 S 8j 3.89 .
13 Ge 8j 22 S 8j 4.79 .
13 Ge 8j 23 S 8j 4.00 .
13 Ge 8j 24 S 8j 4.81 .
13 Ge 8j 25 S 8j 3.36 .
13 Ge 8j 26 S 8j 3.32 .
13 Ge 8j 27 S 8j 3.36 .
13 Ge 8j 28 S 8j 3.24 .
13 Ge 8j 29 S 4i 3.33 .
13 Ge 8j 30 S 4i 3.10 .
13 Ge 8j 31 S 4i 4.88 .
13 Ge 8j 32 S 4i 4.20 .
14 Ge 8j 15 Ge 8j 3.33 .
14 Ge 8j 16 Ge 8j 3.31 .
14 Ge 8j 17 Ge 8j 2.53 .
14 Ge 8j 18 Ge 8j 6.00 .
14 Ge 8j 19 Ge 8j 3.57 .
14 Ge 8j 20 Ge 8j 7.04 .
14 Ge 8j 21 S 8j 4.79 .
14 Ge 8j 22 S 8j 3.89 .
14 Ge 8j 23 S 8j 4.81 .
14 Ge 8j 24 S 8j 4.00 .
14 Ge 8j 25 S 8j 3.32 .
14 Ge 8j 26 S 8j 3.36 .
14 Ge 8j 27 S 8j 3.24 .
14 Ge 8j 28 S 8j 3.36 .
14 Ge 8j 29 S 4i 3.10 .
14 Ge 8j 30 S 4i 3.33 .
14 Ge 8j 31 S 4i 4.20 .
14 Ge 8j 32 S 4i 4.88 .
15 Ge 8j 16 Ge 8j 4.64 .
15 Ge 8j 17 Ge 8j 4.13 .
15 Ge 8j 18 Ge 8j 4.88 .
15 Ge 8j 19 Ge 8j 4.13 .
15 Ge 8j 20 Ge 8j 4.88 .
15 Ge 8j 21 S 8j 3.11 .
15 Ge 8j 22 S 8j 3.24 .
15 Ge 8j 23 S 8j 4.34 .
15 Ge 8j 24 S 8j 4.89 .
15 Ge 8j 25 S 8j 6.06 .
15 Ge 8j 26 S 8j 2.57 .
15 Ge 8j 27 S 8j 4.89 .
15 Ge 8j 28 S 8j 4.34 .
15 Ge 8j 29 S 4i 3.24 .
15 Ge 8j 30 S 4i 3.11 .
15 Ge 8j 31 S 4i 2.42 .
15 Ge 8j 32 S 4i 5.79 .
16 Ge 8j 17 Ge 8j 4.88 .
16 Ge 8j 18 Ge 8j 4.13 .
16 Ge 8j 19 Ge 8j 4.88 .
16 Ge 8j 20 Ge 8j 4.13 .
16 Ge 8j 21 S 8j 3.24 .
16 Ge 8j 22 S 8j 3.11 .
16 Ge 8j 23 S 8j 4.89 .
16 Ge 8j 24 S 8j 4.34 .
16 Ge 8j 25 S 8j 2.57 .
16 Ge 8j 26 S 8j 6.06 .
16 Ge 8j 27 S 8j 4.34 .
16 Ge 8j 28 S 8j 4.89 .
16 Ge 8j 29 S 4i 3.11 .
16 Ge 8j 30 S 4i 3.24 .
16 Ge 8j 31 S 4i 5.79 .
16 Ge 8j 32 S 4i 2.42 .
17 Ge 8j 18 Ge 8j 4.76 .
17 Ge 8j 19 Ge 8j 2.51 .
17 Ge 8j 20 Ge 8j 6.01 .
17 Ge 8j 21 S 8j 4.81 .
17 Ge 8j 22 S 8j 4.00 .
17 Ge 8j 23 S 8j 4.79 .
17 Ge 8j 24 S 8j 3.89 .
17 Ge 8j 25 S 8j 4.88 .
17 Ge 8j 26 S 8j 4.20 .
17 Ge 8j 27 S 8j 3.10 .
17 Ge 8j 28 S 8j 3.33 .
17 Ge 8j 29 S 4i 3.24 .
17 Ge 8j 30 S 4i 3.36 .
17 Ge 8j 31 S 4i 3.36 .
17 Ge 8j 32 S 4i 3.32 .
18 Ge 8j 19 Ge 8j 6.01 .
18 Ge 8j 20 Ge 8j 2.51 .
18 Ge 8j 21 S 8j 4.00 .
18 Ge 8j 22 S 8j 4.81 .
18 Ge 8j 23 S 8j 3.89 .
18 Ge 8j 24 S 8j 4.79 .
18 Ge 8j 25 S 8j 4.20 .
18 Ge 8j 26 S 8j 4.88 .
18 Ge 8j 27 S 8j 3.33 .
18 Ge 8j 28 S 8j 3.10 .
18 Ge 8j 29 S 4i 3.36 .
18 Ge 8j 30 S 4i 3.24 .
18 Ge 8j 31 S 4i 3.32 .
18 Ge 8j 32 S 4i 3.36 .
19 Ge 8j 20 Ge 8j 4.76 .
19 Ge 8j 21 S 8j 3.36 .
19 Ge 8j 22 S 8j 3.24 .
19 Ge 8j 23 S 8j 3.33 .
19 Ge 8j 24 S 8j 3.10 .
19 Ge 8j 25 S 8j 4.88 .
19 Ge 8j 26 S 8j 4.20 .
19 Ge 8j 27 S 8j 3.89 .
19 Ge 8j 28 S 8j 4.79 .
19 Ge 8j 29 S 4i 4.00 .
19 Ge 8j 30 S 4i 4.81 .
19 Ge 8j 31 S 4i 3.36 .
19 Ge 8j 32 S 4i 3.32 .
20 Ge 8j 21 S 8j 3.24 .
20 Ge 8j 22 S 8j 3.36 .
20 Ge 8j 23 S 8j 3.10 .
20 Ge 8j 24 S 8j 3.33 .
20 Ge 8j 25 S 8j 4.20 .
20 Ge 8j 26 S 8j 4.88 .
20 Ge 8j 27 S 8j 4.79 .
20 Ge 8j 28 S 8j 3.89 .
20 Ge 8j 29 S 4i 4.81 .
20 Ge 8j 30 S 4i 4.00 .
20 Ge 8j 31 S 4i 3.32 .
20 Ge 8j 32 S 4i 3.36 .
21 S 8j 22 S 8j 4.34 .
21 S 8j 23 S 8j 3.47 .
21 S 8j 24 S 8j 6.08 .
21 S 8j 25 S 8j 4.90 .
21 S 8j 26 S 8j 4.32 .
21 S 8j 27 S 8j 7.04 .
21 S 8j 28 S 8j 4.10 .
21 S 8j 29 S 4i 5.60 .
21 S 8j 30 S 4i 2.19 .
21 S 8j 31 S 4i 3.17 .
21 S 8j 32 S 4i 3.20 .
22 S 8j 23 S 8j 6.08 .
22 S 8j 24 S 8j 3.47 .
22 S 8j 25 S 8j 4.32 .
22 S 8j 26 S 8j 4.90 .
22 S 8j 27 S 8j 4.10 .
22 S 8j 28 S 8j 7.04 .
22 S 8j 29 S 4i 2.19 .
22 S 8j 30 S 4i 5.60 .
22 S 8j 31 S 4i 3.20 .
22 S 8j 32 S 4i 3.17 .
23 S 8j 24 S 8j 4.34 .
23 S 8j 25 S 8j 3.20 .
23 S 8j 26 S 8j 3.17 .
23 S 8j 27 S 8j 5.60 .
23 S 8j 28 S 8j 2.19 .
23 S 8j 29 S 4i 7.04 .
23 S 8j 30 S 4i 4.10 .
23 S 8j 31 S 4i 4.32 .
23 S 8j 32 S 4i 4.90 .
24 S 8j 25 S 8j 3.17 .
24 S 8j 26 S 8j 3.20 .
24 S 8j 27 S 8j 2.19 .
24 S 8j 28 S 8j 5.60 .
24 S 8j 29 S 4i 4.10 .
24 S 8j 30 S 4i 7.04 .
24 S 8j 31 S 4i 4.90 .
24 S 8j 32 S 4i 4.32 .
25 S 8j 26 S 8j 4.57 .
25 S 8j 27 S 8j 3.17 .
25 S 8j 28 S 8j 3.20 .
25 S 8j 29 S 4i 4.32 .
25 S 8j 30 S 4i 4.90 .
25 S 8j 31 S 4i 7.04 .
25 S 8j 32 S 4i 3.54 .
26 S 8j 27 S 8j 3.20 .
26 S 8j 28 S 8j 3.17 .
26 S 8j 29 S 4i 4.90 .
26 S 8j 30 S 4i 4.32 .
26 S 8j 31 S 4i 3.54 .
26 S 8j 32 S 4i 7.04 .
27 S 8j 28 S 8j 4.34 .
27 S 8j 29 S 4i 3.47 .
27 S 8j 30 S 4i 6.08 .
27 S 8j 31 S 4i 4.90 .
27 S 8j 32 S 4i 4.32 .
28 S 8j 29 S 4i 6.08 .
28 S 8j 30 S 4i 3.47 .
28 S 8j 31 S 4i 4.32 .
28 S 8j 32 S 4i 4.90 .
29 S 4i 30 S 4i 4.34 .
29 S 4i 31 S 4i 3.20 .
29 S 4i 32 S 4i 3.17 .
30 S 4i 31 S 4i 3.17 .
30 S 4i 32 S 4i 3.20 .
31 S 4i 32 S 4i 4.57 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) 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

Materials Project: mp-1226567
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: