Material:

V3FeS6

ID:

MMD-2201

Explore database:

Compounds with the same formula: V3FeS6 (1 entry found)
Compounds with the same elements: V-Fe-S (3 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

trigonal

Space group number

148

Hermann-Mauguin

R-3

Hall

-R 3

Point group

-3

Structure data:

Normalized formula

V3FeS6

The number of formula units per unit cell

3

The total number of atoms per unit cell

30

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.5946

b (Å)

5.5946

c (Å)

16.6877

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

452.339

Density (g/cm3)

4.417

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-834.2 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: V3FeS6

1 entry found

Compounds with the same elements: V-Fe-S

3 entries found

Binary compounds in V-Fe system

7 entries found

Binary compounds in V-S system

No entries found

Binary compounds in Fe-S system

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.23 μB/cell

Averaged magnetic moment

0.01 μB/atom

Magnetic polarization, Js = μ0Ms

0.01 T (= 8.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 V 6c 0.666667 0.333333 0.002213 0.02 . .
2 V 6c 0.000000 0.000000 0.331121 0.02 . .
3 V 6c 0.000000 0.000000 0.000000 -0.03 . .
4 V 6c 0.333333 0.666667 0.335546 0.02 . .
5 V 6c 0.666667 0.333333 0.664454 0.02 . .
6 V 6c 0.666667 0.333333 0.333333 -0.02 . .
7 V 3a 0.000000 0.000000 0.668879 0.02 . .
8 V 3a 0.333333 0.666667 0.997787 0.02 . .
9 V 3a 0.333333 0.666667 0.666667 -0.02 . .
10 Fe 3b 0.333333 0.666667 0.166667 0.05 . .
11 Fe 3b 0.000000 0.000000 0.500000 0.05 . .
12 Fe 3b 0.666667 0.333333 0.833333 0.05 . .
13 S 18f 0.002846 0.668470 0.087149 0.00 . .
14 S 18f 0.665625 0.997154 0.087149 0.00 . .
15 S 18f 0.331530 0.334375 0.087149 0.00 . .
16 S 18f 0.663821 0.664863 0.246184 0.00 . .
17 S 18f 0.001042 0.336179 0.246184 0.00 . .
18 S 18f 0.335137 0.998958 0.246184 0.00 . .
19 S 18f 0.669513 0.001804 0.420483 0.00 . .
20 S 18f 0.332291 0.330487 0.420483 0.00 . .
21 S 18f 0.998196 0.667709 0.420483 0.00 . .
22 S 18f 0.330487 0.998196 0.579517 0.00 . .
23 S 18f 0.667709 0.669513 0.579517 0.00 . .
24 S 18f 0.001804 0.332291 0.579517 0.00 . .
25 S 18f 0.336179 0.335137 0.753816 0.00 . .
26 S 18f 0.998958 0.663821 0.753816 0.00 . .
27 S 18f 0.664863 0.001042 0.753816 0.00 . .
28 S 18f 0.997154 0.331530 0.912851 0.00 . .
29 S 18f 0.334375 0.002846 0.912851 0.00 . .
30 S 18f 0.668470 0.665625 0.912851 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 V 6c 2 V 6c 6.37 .
1 V 6c 3 V 6c 3.23 .
1 V 6c 4 V 6c 6.43 .
1 V 6c 5 V 6c 5.64 .
1 V 6c 6 V 6c 5.53 .
1 V 6c 7 V 3a 6.43 .
1 V 6c 8 V 3a 3.23 .
1 V 6c 9 V 3a 6.46 .
1 V 6c 10 Fe 3b 4.24 .
1 V 6c 11 Fe 3b 8.91 .
1 V 6c 12 Fe 3b 2.82 .
1 V 6c 13 S 18f 2.35 .
1 V 6c 14 S 18f 2.35 .
1 V 6c 15 S 18f 2.35 .
1 V 6c 16 S 18f 4.48 .
1 V 6c 17 S 18f 4.48 .
1 V 6c 18 S 18f 4.48 .
1 V 6c 19 S 18f 7.22 .
1 V 6c 20 S 18f 7.22 .
1 V 6c 21 S 18f 7.22 .
1 V 6c 22 S 18f 7.30 .
1 V 6c 23 S 18f 7.30 .
1 V 6c 24 S 18f 7.30 .
1 V 6c 25 S 18f 4.54 .
1 V 6c 26 S 18f 4.54 .
1 V 6c 27 S 18f 4.54 .
1 V 6c 28 S 18f 2.38 .
1 V 6c 29 S 18f 2.38 .
1 V 6c 30 S 18f 2.38 .
2 V 6c 3 V 6c 5.53 .
2 V 6c 4 V 6c 3.23 .
2 V 6c 5 V 6c 6.43 .
2 V 6c 6 V 6c 3.23 .
2 V 6c 7 V 3a 5.64 .
2 V 6c 8 V 3a 6.43 .
2 V 6c 9 V 3a 6.46 .
2 V 6c 10 Fe 3b 4.24 .
2 V 6c 11 Fe 3b 2.82 .
2 V 6c 12 Fe 3b 8.91 .
2 V 6c 13 S 18f 4.48 .
2 V 6c 14 S 18f 4.48 .
2 V 6c 15 S 18f 4.48 .
2 V 6c 16 S 18f 2.35 .
2 V 6c 17 S 18f 2.35 .
2 V 6c 18 S 18f 2.35 .
2 V 6c 19 S 18f 2.38 .
2 V 6c 20 S 18f 2.38 .
2 V 6c 21 S 18f 2.38 .
2 V 6c 22 S 18f 4.54 .
2 V 6c 23 S 18f 4.54 .
2 V 6c 24 S 18f 4.54 .
2 V 6c 25 S 18f 7.30 .
2 V 6c 26 S 18f 7.30 .
2 V 6c 27 S 18f 7.30 .
2 V 6c 28 S 18f 7.22 .
2 V 6c 29 S 18f 7.22 .
2 V 6c 30 S 18f 7.22 .
3 V 6c 4 V 6c 6.46 .
3 V 6c 5 V 6c 6.46 .
3 V 6c 6 V 6c 6.43 .
3 V 6c 7 V 3a 5.53 .
3 V 6c 8 V 3a 3.23 .
3 V 6c 9 V 3a 6.43 .
3 V 6c 10 Fe 3b 4.26 .
3 V 6c 11 Fe 3b 8.34 .
3 V 6c 12 Fe 3b 4.26 .
3 V 6c 13 S 18f 2.36 .
3 V 6c 14 S 18f 2.36 .
3 V 6c 15 S 18f 2.36 .
3 V 6c 16 S 18f 4.52 .
3 V 6c 17 S 18f 4.52 .
3 V 6c 18 S 18f 4.52 .
3 V 6c 19 S 18f 7.26 .
3 V 6c 20 S 18f 7.26 .
3 V 6c 21 S 18f 7.26 .
3 V 6c 22 S 18f 7.26 .
3 V 6c 23 S 18f 7.26 .
3 V 6c 24 S 18f 7.26 .
3 V 6c 25 S 18f 4.52 .
3 V 6c 26 S 18f 4.52 .
3 V 6c 27 S 18f 4.52 .
3 V 6c 28 S 18f 2.36 .
3 V 6c 29 S 18f 2.36 .
3 V 6c 30 S 18f 2.36 .
4 V 6c 5 V 6c 6.37 .
4 V 6c 6 V 6c 3.23 .
4 V 6c 7 V 3a 6.43 .
4 V 6c 8 V 3a 5.64 .
4 V 6c 9 V 3a 5.53 .
4 V 6c 10 Fe 3b 2.82 .
4 V 6c 11 Fe 3b 4.24 .
4 V 6c 12 Fe 3b 8.91 .
4 V 6c 13 S 18f 4.54 .
4 V 6c 14 S 18f 4.54 .
4 V 6c 15 S 18f 4.54 .
4 V 6c 16 S 18f 2.38 .
4 V 6c 17 S 18f 2.38 .
4 V 6c 18 S 18f 2.38 .
4 V 6c 19 S 18f 2.35 .
4 V 6c 20 S 18f 2.35 .
4 V 6c 21 S 18f 2.35 .
4 V 6c 22 S 18f 4.48 .
4 V 6c 23 S 18f 4.48 .
4 V 6c 24 S 18f 4.48 .
4 V 6c 25 S 18f 7.22 .
4 V 6c 26 S 18f 7.22 .
4 V 6c 27 S 18f 7.22 .
4 V 6c 28 S 18f 7.30 .
4 V 6c 29 S 18f 7.30 .
4 V 6c 30 S 18f 7.30 .
5 V 6c 6 V 6c 5.53 .
5 V 6c 7 V 3a 3.23 .
5 V 6c 8 V 3a 6.43 .
5 V 6c 9 V 3a 3.23 .
5 V 6c 10 Fe 3b 8.91 .
5 V 6c 11 Fe 3b 4.24 .
5 V 6c 12 Fe 3b 2.82 .
5 V 6c 13 S 18f 7.30 .
5 V 6c 14 S 18f 7.30 .
5 V 6c 15 S 18f 7.30 .
5 V 6c 16 S 18f 7.22 .
5 V 6c 17 S 18f 7.22 .
5 V 6c 18 S 18f 7.22 .
5 V 6c 19 S 18f 4.48 .
5 V 6c 20 S 18f 4.48 .
5 V 6c 21 S 18f 4.48 .
5 V 6c 22 S 18f 2.35 .
5 V 6c 23 S 18f 2.35 .
5 V 6c 24 S 18f 2.35 .
5 V 6c 25 S 18f 2.38 .
5 V 6c 26 S 18f 2.38 .
5 V 6c 27 S 18f 2.38 .
5 V 6c 28 S 18f 4.54 .
5 V 6c 29 S 18f 4.54 .
5 V 6c 30 S 18f 4.54 .
6 V 6c 7 V 3a 6.46 .
6 V 6c 8 V 3a 6.46 .
6 V 6c 9 V 3a 6.43 .
6 V 6c 10 Fe 3b 4.26 .
6 V 6c 11 Fe 3b 4.26 .
6 V 6c 12 Fe 3b 8.34 .
6 V 6c 13 S 18f 4.52 .
6 V 6c 14 S 18f 4.52 .
6 V 6c 15 S 18f 4.52 .
6 V 6c 16 S 18f 2.36 .
6 V 6c 17 S 18f 2.36 .
6 V 6c 18 S 18f 2.36 .
6 V 6c 19 S 18f 2.36 .
6 V 6c 20 S 18f 2.36 .
6 V 6c 21 S 18f 2.36 .
6 V 6c 22 S 18f 4.52 .
6 V 6c 23 S 18f 4.52 .
6 V 6c 24 S 18f 4.52 .
6 V 6c 25 S 18f 7.26 .
6 V 6c 26 S 18f 7.26 .
6 V 6c 27 S 18f 7.26 .
6 V 6c 28 S 18f 7.26 .
6 V 6c 29 S 18f 7.26 .
6 V 6c 30 S 18f 7.26 .
7 V 3a 8 V 3a 6.37 .
7 V 3a 9 V 3a 3.23 .
7 V 3a 10 Fe 3b 8.91 .
7 V 3a 11 Fe 3b 2.82 .
7 V 3a 12 Fe 3b 4.24 .
7 V 3a 13 S 18f 7.22 .
7 V 3a 14 S 18f 7.22 .
7 V 3a 15 S 18f 7.22 .
7 V 3a 16 S 18f 7.30 .
7 V 3a 17 S 18f 7.30 .
7 V 3a 18 S 18f 7.30 .
7 V 3a 19 S 18f 4.54 .
7 V 3a 20 S 18f 4.54 .
7 V 3a 21 S 18f 4.54 .
7 V 3a 22 S 18f 2.38 .
7 V 3a 23 S 18f 2.38 .
7 V 3a 24 S 18f 2.38 .
7 V 3a 25 S 18f 2.35 .
7 V 3a 26 S 18f 2.35 .
7 V 3a 27 S 18f 2.35 .
7 V 3a 28 S 18f 4.48 .
7 V 3a 29 S 18f 4.48 .
7 V 3a 30 S 18f 4.48 .
8 V 3a 9 V 3a 5.53 .
8 V 3a 10 Fe 3b 2.82 .
8 V 3a 11 Fe 3b 8.91 .
8 V 3a 12 Fe 3b 4.24 .
8 V 3a 13 S 18f 2.38 .
8 V 3a 14 S 18f 2.38 .
8 V 3a 15 S 18f 2.38 .
8 V 3a 16 S 18f 4.54 .
8 V 3a 17 S 18f 4.54 .
8 V 3a 18 S 18f 4.54 .
8 V 3a 19 S 18f 7.30 .
8 V 3a 20 S 18f 7.30 .
8 V 3a 21 S 18f 7.30 .
8 V 3a 22 S 18f 7.22 .
8 V 3a 23 S 18f 7.22 .
8 V 3a 24 S 18f 7.22 .
8 V 3a 25 S 18f 4.48 .
8 V 3a 26 S 18f 4.48 .
8 V 3a 27 S 18f 4.48 .
8 V 3a 28 S 18f 2.35 .
8 V 3a 29 S 18f 2.35 .
8 V 3a 30 S 18f 2.35 .
9 V 3a 10 Fe 3b 8.34 .
9 V 3a 11 Fe 3b 4.26 .
9 V 3a 12 Fe 3b 4.26 .
9 V 3a 13 S 18f 7.26 .
9 V 3a 14 S 18f 7.26 .
9 V 3a 15 S 18f 7.26 .
9 V 3a 16 S 18f 7.26 .
9 V 3a 17 S 18f 7.26 .
9 V 3a 18 S 18f 7.26 .
9 V 3a 19 S 18f 4.52 .
9 V 3a 20 S 18f 4.52 .
9 V 3a 21 S 18f 4.52 .
9 V 3a 22 S 18f 2.36 .
9 V 3a 23 S 18f 2.36 .
9 V 3a 24 S 18f 2.36 .
9 V 3a 25 S 18f 2.36 .
9 V 3a 26 S 18f 2.36 .
9 V 3a 27 S 18f 2.36 .
9 V 3a 28 S 18f 4.52 .
9 V 3a 29 S 18f 4.52 .
9 V 3a 30 S 18f 4.52 .
10 Fe 3b 11 Fe 3b 6.43 .
10 Fe 3b 12 Fe 3b 6.43 .
10 Fe 3b 13 S 18f 2.28 .
10 Fe 3b 14 S 18f 2.28 .
10 Fe 3b 15 S 18f 2.28 .
10 Fe 3b 16 S 18f 2.28 .
10 Fe 3b 17 S 18f 2.28 .
10 Fe 3b 18 S 18f 2.28 .
10 Fe 3b 19 S 18f 4.63 .
10 Fe 3b 20 S 18f 4.63 .
10 Fe 3b 21 S 18f 4.63 .
10 Fe 3b 22 S 18f 7.14 .
10 Fe 3b 23 S 18f 7.14 .
10 Fe 3b 24 S 18f 7.14 .
10 Fe 3b 25 S 18f 7.14 .
10 Fe 3b 26 S 18f 7.14 .
10 Fe 3b 27 S 18f 7.14 .
10 Fe 3b 28 S 18f 4.63 .
10 Fe 3b 29 S 18f 4.63 .
10 Fe 3b 30 S 18f 4.63 .
11 Fe 3b 12 Fe 3b 6.43 .
11 Fe 3b 13 S 18f 7.14 .
11 Fe 3b 14 S 18f 7.14 .
11 Fe 3b 15 S 18f 7.14 .
11 Fe 3b 16 S 18f 4.63 .
11 Fe 3b 17 S 18f 4.63 .
11 Fe 3b 18 S 18f 4.63 .
11 Fe 3b 19 S 18f 2.28 .
11 Fe 3b 20 S 18f 2.28 .
11 Fe 3b 21 S 18f 2.28 .
11 Fe 3b 22 S 18f 2.28 .
11 Fe 3b 23 S 18f 2.28 .
11 Fe 3b 24 S 18f 2.28 .
11 Fe 3b 25 S 18f 4.63 .
11 Fe 3b 26 S 18f 4.63 .
11 Fe 3b 27 S 18f 4.63 .
11 Fe 3b 28 S 18f 7.14 .
11 Fe 3b 29 S 18f 7.14 .
11 Fe 3b 30 S 18f 7.14 .
12 Fe 3b 13 S 18f 4.63 .
12 Fe 3b 14 S 18f 4.63 .
12 Fe 3b 15 S 18f 4.63 .
12 Fe 3b 16 S 18f 7.14 .
12 Fe 3b 17 S 18f 7.14 .
12 Fe 3b 18 S 18f 7.14 .
12 Fe 3b 19 S 18f 7.14 .
12 Fe 3b 20 S 18f 7.14 .
12 Fe 3b 21 S 18f 7.14 .
12 Fe 3b 22 S 18f 4.63 .
12 Fe 3b 23 S 18f 4.63 .
12 Fe 3b 24 S 18f 4.63 .
12 Fe 3b 25 S 18f 2.28 .
12 Fe 3b 26 S 18f 2.28 .
12 Fe 3b 27 S 18f 2.28 .
12 Fe 3b 28 S 18f 2.28 .
12 Fe 3b 29 S 18f 2.28 .
12 Fe 3b 30 S 18f 2.28 .
13 S 18f 14 S 18f 3.21 .
13 S 18f 15 S 18f 3.21 .
13 S 18f 16 S 18f 3.26 .
13 S 18f 17 S 18f 3.24 .
13 S 18f 18 S 18f 3.24 .
13 S 18f 19 S 18f 6.43 .
13 S 18f 20 S 18f 6.42 .
13 S 18f 21 S 18f 5.56 .
13 S 18f 22 S 18f 8.42 .
13 S 18f 23 S 18f 8.43 .
13 S 18f 24 S 18f 8.43 .
13 S 18f 25 S 18f 6.43 .
13 S 18f 26 S 18f 5.56 .
13 S 18f 27 S 18f 6.42 .
13 S 18f 28 S 18f 3.46 .
13 S 18f 29 S 18f 3.45 .
13 S 18f 30 S 18f 3.45 .
14 S 18f 15 S 18f 3.21 .
14 S 18f 16 S 18f 3.24 .
14 S 18f 17 S 18f 3.26 .
14 S 18f 18 S 18f 3.24 .
14 S 18f 19 S 18f 5.56 .
14 S 18f 20 S 18f 6.43 .
14 S 18f 21 S 18f 6.42 .
14 S 18f 22 S 18f 8.43 .
14 S 18f 23 S 18f 8.42 .
14 S 18f 24 S 18f 8.43 .
14 S 18f 25 S 18f 6.42 .
14 S 18f 26 S 18f 6.43 .
14 S 18f 27 S 18f 5.56 .
14 S 18f 28 S 18f 3.45 .
14 S 18f 29 S 18f 3.46 .
14 S 18f 30 S 18f 3.45 .
15 S 18f 16 S 18f 3.24 .
15 S 18f 17 S 18f 3.24 .
15 S 18f 18 S 18f 3.26 .
15 S 18f 19 S 18f 6.42 .
15 S 18f 20 S 18f 5.56 .
15 S 18f 21 S 18f 6.43 .
15 S 18f 22 S 18f 8.43 .
15 S 18f 23 S 18f 8.43 .
15 S 18f 24 S 18f 8.42 .
15 S 18f 25 S 18f 5.56 .
15 S 18f 26 S 18f 6.42 .
15 S 18f 27 S 18f 6.43 .
15 S 18f 28 S 18f 3.45 .
15 S 18f 29 S 18f 3.45 .
15 S 18f 30 S 18f 3.46 .
16 S 18f 17 S 18f 3.21 .
16 S 18f 18 S 18f 3.21 .
16 S 18f 19 S 18f 3.46 .
16 S 18f 20 S 18f 3.45 .
16 S 18f 21 S 18f 3.45 .
16 S 18f 22 S 18f 6.43 .
16 S 18f 23 S 18f 5.56 .
16 S 18f 24 S 18f 6.42 .
16 S 18f 25 S 18f 8.42 .
16 S 18f 26 S 18f 8.43 .
16 S 18f 27 S 18f 8.43 .
16 S 18f 28 S 18f 6.43 .
16 S 18f 29 S 18f 6.42 .
16 S 18f 30 S 18f 5.56 .
17 S 18f 18 S 18f 3.21 .
17 S 18f 19 S 18f 3.45 .
17 S 18f 20 S 18f 3.46 .
17 S 18f 21 S 18f 3.45 .
17 S 18f 22 S 18f 6.42 .
17 S 18f 23 S 18f 6.43 .
17 S 18f 24 S 18f 5.56 .
17 S 18f 25 S 18f 8.43 .
17 S 18f 26 S 18f 8.42 .
17 S 18f 27 S 18f 8.43 .
17 S 18f 28 S 18f 5.56 .
17 S 18f 29 S 18f 6.43 .
17 S 18f 30 S 18f 6.42 .
18 S 18f 19 S 18f 3.45 .
18 S 18f 20 S 18f 3.45 .
18 S 18f 21 S 18f 3.46 .
18 S 18f 22 S 18f 5.56 .
18 S 18f 23 S 18f 6.42 .
18 S 18f 24 S 18f 6.43 .
18 S 18f 25 S 18f 8.43 .
18 S 18f 26 S 18f 8.43 .
18 S 18f 27 S 18f 8.42 .
18 S 18f 28 S 18f 6.42 .
18 S 18f 29 S 18f 5.56 .
18 S 18f 30 S 18f 6.43 .
19 S 18f 20 S 18f 3.21 .
19 S 18f 21 S 18f 3.21 .
19 S 18f 22 S 18f 3.26 .
19 S 18f 23 S 18f 3.24 .
19 S 18f 24 S 18f 3.24 .
19 S 18f 25 S 18f 6.43 .
19 S 18f 26 S 18f 6.42 .
19 S 18f 27 S 18f 5.56 .
19 S 18f 28 S 18f 8.42 .
19 S 18f 29 S 18f 8.43 .
19 S 18f 30 S 18f 8.43 .
20 S 18f 21 S 18f 3.21 .
20 S 18f 22 S 18f 3.24 .
20 S 18f 23 S 18f 3.26 .
20 S 18f 24 S 18f 3.24 .
20 S 18f 25 S 18f 5.56 .
20 S 18f 26 S 18f 6.43 .
20 S 18f 27 S 18f 6.42 .
20 S 18f 28 S 18f 8.43 .
20 S 18f 29 S 18f 8.42 .
20 S 18f 30 S 18f 8.43 .
21 S 18f 22 S 18f 3.24 .
21 S 18f 23 S 18f 3.24 .
21 S 18f 24 S 18f 3.26 .
21 S 18f 25 S 18f 6.42 .
21 S 18f 26 S 18f 5.56 .
21 S 18f 27 S 18f 6.43 .
21 S 18f 28 S 18f 8.43 .
21 S 18f 29 S 18f 8.43 .
21 S 18f 30 S 18f 8.42 .
22 S 18f 23 S 18f 3.21 .
22 S 18f 24 S 18f 3.21 .
22 S 18f 25 S 18f 3.46 .
22 S 18f 26 S 18f 3.45 .
22 S 18f 27 S 18f 3.45 .
22 S 18f 28 S 18f 6.43 .
22 S 18f 29 S 18f 5.56 .
22 S 18f 30 S 18f 6.42 .
23 S 18f 24 S 18f 3.21 .
23 S 18f 25 S 18f 3.45 .
23 S 18f 26 S 18f 3.46 .
23 S 18f 27 S 18f 3.45 .
23 S 18f 28 S 18f 6.42 .
23 S 18f 29 S 18f 6.43 .
23 S 18f 30 S 18f 5.56 .
24 S 18f 25 S 18f 3.45 .
24 S 18f 26 S 18f 3.45 .
24 S 18f 27 S 18f 3.46 .
24 S 18f 28 S 18f 5.56 .
24 S 18f 29 S 18f 6.42 .
24 S 18f 30 S 18f 6.43 .
25 S 18f 26 S 18f 3.21 .
25 S 18f 27 S 18f 3.21 .
25 S 18f 28 S 18f 3.26 .
25 S 18f 29 S 18f 3.24 .
25 S 18f 30 S 18f 3.24 .
26 S 18f 27 S 18f 3.21 .
26 S 18f 28 S 18f 3.24 .
26 S 18f 29 S 18f 3.26 .
26 S 18f 30 S 18f 3.24 .
27 S 18f 28 S 18f 3.24 .
27 S 18f 29 S 18f 3.24 .
27 S 18f 30 S 18f 3.26 .
28 S 18f 29 S 18f 3.21 .
28 S 18f 30 S 18f 3.21 .
29 S 18f 30 S 18f 3.21 .
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:


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-1216499
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