Material:

Ti3FeS6

ID:

MMD-2214

Explore database:

Compounds with the same formula: Ti3FeS6 (2 entries found)
Compounds with the same elements: Ti-Fe-S (4 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

Ti3FeS6

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)

5.8354

b (Å)

5.8354

c (Å)

16.7199

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

493.064

Density (g/cm3)

3.959

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1208.7 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: Ti3FeS6

2 entries found

Compounds with the same elements: Ti-Fe-S

4 entries found

Binary compounds in Ti-Fe system

4 entries found

Binary compounds in Ti-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

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 Ti 3a 0.333333 0.666667 0.666667 0.00 . .
2 Ti 3a 0.333333 0.666667 0.996601 0.00 . .
3 Ti 3a 0.000000 0.000000 0.670066 0.00 . .
4 Ti 6c 0.000000 0.000000 0.000000 0.00 . .
5 Ti 6c 0.000000 0.000000 0.329934 0.00 . .
6 Ti 6c 0.666667 0.333333 0.003399 0.00 . .
7 Ti 6c 0.666667 0.333333 0.333333 0.00 . .
8 Ti 6c 0.666667 0.333333 0.663267 -0.00 . .
9 Ti 6c 0.333333 0.666667 0.336733 -0.00 . .
10 Fe 3b 0.666667 0.333333 0.833333 0.00 . .
11 Fe 3b 0.333333 0.666667 0.166667 0.00 . .
12 Fe 3b 0.000000 0.000000 0.500000 0.00 . .
13 S 18f 0.669120 0.661461 0.911473 -0.00 . .
14 S 18f 0.338539 0.007659 0.911473 -0.00 . .
15 S 18f 0.992341 0.330880 0.911473 -0.00 . .
16 S 18f 0.340992 0.335787 0.755193 -0.00 . .
17 S 18f 0.994795 0.659008 0.755193 -0.00 . .
18 S 18f 0.664213 0.005205 0.755193 -0.00 . .
19 S 18f 0.335787 0.994795 0.244807 -0.00 . .
20 S 18f 0.005205 0.340992 0.244807 -0.00 . .
21 S 18f 0.659008 0.664213 0.244807 -0.00 . .
22 S 18f 0.007659 0.669120 0.088527 -0.00 . .
23 S 18f 0.661461 0.992341 0.088527 -0.00 . .
24 S 18f 0.330880 0.338539 0.088527 -0.00 . .
25 S 18f 0.002453 0.328128 0.578140 -0.00 . .
26 S 18f 0.671872 0.674325 0.578140 -0.00 . .
27 S 18f 0.325675 0.997547 0.578140 -0.00 . .
28 S 18f 0.674325 0.002453 0.421860 -0.00 . .
29 S 18f 0.328128 0.325675 0.421860 -0.00 . .
30 S 18f 0.997547 0.671872 0.421860 -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 Ti 3a 2 Ti 3a 5.52 .
1 Ti 3a 3 Ti 3a 3.37 .
1 Ti 3a 4 Ti 6c 6.51 .
1 Ti 3a 5 Ti 6c 6.56 .
1 Ti 3a 6 Ti 6c 6.56 .
1 Ti 3a 7 Ti 6c 6.51 .
1 Ti 3a 8 Ti 6c 3.37 .
1 Ti 3a 9 Ti 6c 5.52 .
1 Ti 3a 10 Fe 3b 4.37 .
1 Ti 3a 11 Fe 3b 8.36 .
1 Ti 3a 12 Fe 3b 4.37 .
1 Ti 3a 13 S 18f 4.54 .
1 Ti 3a 14 S 18f 4.54 .
1 Ti 3a 15 S 18f 4.54 .
1 Ti 3a 16 S 18f 2.45 .
1 Ti 3a 17 S 18f 2.45 .
1 Ti 3a 18 S 18f 2.45 .
1 Ti 3a 19 S 18f 7.31 .
1 Ti 3a 20 S 18f 7.31 .
1 Ti 3a 21 S 18f 7.31 .
1 Ti 3a 22 S 18f 7.31 .
1 Ti 3a 23 S 18f 7.31 .
1 Ti 3a 24 S 18f 7.31 .
1 Ti 3a 25 S 18f 2.45 .
1 Ti 3a 26 S 18f 2.45 .
1 Ti 3a 27 S 18f 2.45 .
1 Ti 3a 28 S 18f 4.54 .
1 Ti 3a 29 S 18f 4.54 .
1 Ti 3a 30 S 18f 4.54 .
2 Ti 3a 3 Ti 3a 6.42 .
2 Ti 3a 4 Ti 6c 3.37 .
2 Ti 3a 5 Ti 6c 6.51 .
2 Ti 3a 6 Ti 6c 3.37 .
2 Ti 3a 7 Ti 6c 6.56 .
2 Ti 3a 8 Ti 6c 6.51 .
2 Ti 3a 9 Ti 6c 5.69 .
2 Ti 3a 10 Fe 3b 4.34 .
2 Ti 3a 11 Fe 3b 2.84 .
2 Ti 3a 12 Fe 3b 8.96 .
2 Ti 3a 13 S 18f 2.43 .
2 Ti 3a 14 S 18f 2.43 .
2 Ti 3a 15 S 18f 2.43 .
2 Ti 3a 16 S 18f 4.48 .
2 Ti 3a 17 S 18f 4.48 .
2 Ti 3a 18 S 18f 4.48 .
2 Ti 3a 19 S 18f 4.57 .
2 Ti 3a 20 S 18f 4.57 .
2 Ti 3a 21 S 18f 4.57 .
2 Ti 3a 22 S 18f 2.45 .
2 Ti 3a 23 S 18f 2.45 .
2 Ti 3a 24 S 18f 2.45 .
2 Ti 3a 25 S 18f 7.26 .
2 Ti 3a 26 S 18f 7.26 .
2 Ti 3a 27 S 18f 7.26 .
2 Ti 3a 28 S 18f 7.38 .
2 Ti 3a 29 S 18f 7.38 .
2 Ti 3a 30 S 18f 7.38 .
3 Ti 3a 4 Ti 6c 5.52 .
3 Ti 3a 5 Ti 6c 5.69 .
3 Ti 3a 6 Ti 6c 6.51 .
3 Ti 3a 7 Ti 6c 6.56 .
3 Ti 3a 8 Ti 6c 3.37 .
3 Ti 3a 9 Ti 6c 6.51 .
3 Ti 3a 10 Fe 3b 4.34 .
3 Ti 3a 11 Fe 3b 8.96 .
3 Ti 3a 12 Fe 3b 2.84 .
3 Ti 3a 13 S 18f 4.48 .
3 Ti 3a 14 S 18f 4.48 .
3 Ti 3a 15 S 18f 4.48 .
3 Ti 3a 16 S 18f 2.43 .
3 Ti 3a 17 S 18f 2.43 .
3 Ti 3a 18 S 18f 2.43 .
3 Ti 3a 19 S 18f 7.38 .
3 Ti 3a 20 S 18f 7.38 .
3 Ti 3a 21 S 18f 7.38 .
3 Ti 3a 22 S 18f 7.26 .
3 Ti 3a 23 S 18f 7.26 .
3 Ti 3a 24 S 18f 7.26 .
3 Ti 3a 25 S 18f 2.45 .
3 Ti 3a 26 S 18f 2.45 .
3 Ti 3a 27 S 18f 2.45 .
3 Ti 3a 28 S 18f 4.57 .
3 Ti 3a 29 S 18f 4.57 .
3 Ti 3a 30 S 18f 4.57 .
4 Ti 6c 5 Ti 6c 5.52 .
4 Ti 6c 6 Ti 6c 3.37 .
4 Ti 6c 7 Ti 6c 6.51 .
4 Ti 6c 8 Ti 6c 6.56 .
4 Ti 6c 9 Ti 6c 6.56 .
4 Ti 6c 10 Fe 3b 4.37 .
4 Ti 6c 11 Fe 3b 4.37 .
4 Ti 6c 12 Fe 3b 8.36 .
4 Ti 6c 13 S 18f 2.45 .
4 Ti 6c 14 S 18f 2.45 .
4 Ti 6c 15 S 18f 2.45 .
4 Ti 6c 16 S 18f 4.54 .
4 Ti 6c 17 S 18f 4.54 .
4 Ti 6c 18 S 18f 4.54 .
4 Ti 6c 19 S 18f 4.54 .
4 Ti 6c 20 S 18f 4.54 .
4 Ti 6c 21 S 18f 4.54 .
4 Ti 6c 22 S 18f 2.45 .
4 Ti 6c 23 S 18f 2.45 .
4 Ti 6c 24 S 18f 2.45 .
4 Ti 6c 25 S 18f 7.31 .
4 Ti 6c 26 S 18f 7.31 .
4 Ti 6c 27 S 18f 7.31 .
4 Ti 6c 28 S 18f 7.31 .
4 Ti 6c 29 S 18f 7.31 .
4 Ti 6c 30 S 18f 7.31 .
5 Ti 6c 6 Ti 6c 6.42 .
5 Ti 6c 7 Ti 6c 3.37 .
5 Ti 6c 8 Ti 6c 6.51 .
5 Ti 6c 9 Ti 6c 3.37 .
5 Ti 6c 10 Fe 3b 8.96 .
5 Ti 6c 11 Fe 3b 4.34 .
5 Ti 6c 12 Fe 3b 2.84 .
5 Ti 6c 13 S 18f 7.26 .
5 Ti 6c 14 S 18f 7.26 .
5 Ti 6c 15 S 18f 7.26 .
5 Ti 6c 16 S 18f 7.38 .
5 Ti 6c 17 S 18f 7.38 .
5 Ti 6c 18 S 18f 7.38 .
5 Ti 6c 19 S 18f 2.43 .
5 Ti 6c 20 S 18f 2.43 .
5 Ti 6c 21 S 18f 2.43 .
5 Ti 6c 22 S 18f 4.48 .
5 Ti 6c 23 S 18f 4.48 .
5 Ti 6c 24 S 18f 4.48 .
5 Ti 6c 25 S 18f 4.57 .
5 Ti 6c 26 S 18f 4.57 .
5 Ti 6c 27 S 18f 4.57 .
5 Ti 6c 28 S 18f 2.45 .
5 Ti 6c 29 S 18f 2.45 .
5 Ti 6c 30 S 18f 2.45 .
6 Ti 6c 7 Ti 6c 5.52 .
6 Ti 6c 8 Ti 6c 5.69 .
6 Ti 6c 9 Ti 6c 6.51 .
6 Ti 6c 10 Fe 3b 2.84 .
6 Ti 6c 11 Fe 3b 4.34 .
6 Ti 6c 12 Fe 3b 8.96 .
6 Ti 6c 13 S 18f 2.45 .
6 Ti 6c 14 S 18f 2.45 .
6 Ti 6c 15 S 18f 2.45 .
6 Ti 6c 16 S 18f 4.57 .
6 Ti 6c 17 S 18f 4.57 .
6 Ti 6c 18 S 18f 4.57 .
6 Ti 6c 19 S 18f 4.48 .
6 Ti 6c 20 S 18f 4.48 .
6 Ti 6c 21 S 18f 4.48 .
6 Ti 6c 22 S 18f 2.43 .
6 Ti 6c 23 S 18f 2.43 .
6 Ti 6c 24 S 18f 2.43 .
6 Ti 6c 25 S 18f 7.38 .
6 Ti 6c 26 S 18f 7.38 .
6 Ti 6c 27 S 18f 7.38 .
6 Ti 6c 28 S 18f 7.26 .
6 Ti 6c 29 S 18f 7.26 .
6 Ti 6c 30 S 18f 7.26 .
7 Ti 6c 8 Ti 6c 5.52 .
7 Ti 6c 9 Ti 6c 3.37 .
7 Ti 6c 10 Fe 3b 8.36 .
7 Ti 6c 11 Fe 3b 4.37 .
7 Ti 6c 12 Fe 3b 4.37 .
7 Ti 6c 13 S 18f 7.31 .
7 Ti 6c 14 S 18f 7.31 .
7 Ti 6c 15 S 18f 7.31 .
7 Ti 6c 16 S 18f 7.31 .
7 Ti 6c 17 S 18f 7.31 .
7 Ti 6c 18 S 18f 7.31 .
7 Ti 6c 19 S 18f 2.45 .
7 Ti 6c 20 S 18f 2.45 .
7 Ti 6c 21 S 18f 2.45 .
7 Ti 6c 22 S 18f 4.54 .
7 Ti 6c 23 S 18f 4.54 .
7 Ti 6c 24 S 18f 4.54 .
7 Ti 6c 25 S 18f 4.54 .
7 Ti 6c 26 S 18f 4.54 .
7 Ti 6c 27 S 18f 4.54 .
7 Ti 6c 28 S 18f 2.45 .
7 Ti 6c 29 S 18f 2.45 .
7 Ti 6c 30 S 18f 2.45 .
8 Ti 6c 9 Ti 6c 6.42 .
8 Ti 6c 10 Fe 3b 2.84 .
8 Ti 6c 11 Fe 3b 8.96 .
8 Ti 6c 12 Fe 3b 4.34 .
8 Ti 6c 13 S 18f 4.57 .
8 Ti 6c 14 S 18f 4.57 .
8 Ti 6c 15 S 18f 4.57 .
8 Ti 6c 16 S 18f 2.45 .
8 Ti 6c 17 S 18f 2.45 .
8 Ti 6c 18 S 18f 2.45 .
8 Ti 6c 19 S 18f 7.26 .
8 Ti 6c 20 S 18f 7.26 .
8 Ti 6c 21 S 18f 7.26 .
8 Ti 6c 22 S 18f 7.38 .
8 Ti 6c 23 S 18f 7.38 .
8 Ti 6c 24 S 18f 7.38 .
8 Ti 6c 25 S 18f 2.43 .
8 Ti 6c 26 S 18f 2.43 .
8 Ti 6c 27 S 18f 2.43 .
8 Ti 6c 28 S 18f 4.48 .
8 Ti 6c 29 S 18f 4.48 .
8 Ti 6c 30 S 18f 4.48 .
9 Ti 6c 10 Fe 3b 8.96 .
9 Ti 6c 11 Fe 3b 2.84 .
9 Ti 6c 12 Fe 3b 4.34 .
9 Ti 6c 13 S 18f 7.38 .
9 Ti 6c 14 S 18f 7.38 .
9 Ti 6c 15 S 18f 7.38 .
9 Ti 6c 16 S 18f 7.26 .
9 Ti 6c 17 S 18f 7.26 .
9 Ti 6c 18 S 18f 7.26 .
9 Ti 6c 19 S 18f 2.45 .
9 Ti 6c 20 S 18f 2.45 .
9 Ti 6c 21 S 18f 2.45 .
9 Ti 6c 22 S 18f 4.57 .
9 Ti 6c 23 S 18f 4.57 .
9 Ti 6c 24 S 18f 4.57 .
9 Ti 6c 25 S 18f 4.48 .
9 Ti 6c 26 S 18f 4.48 .
9 Ti 6c 27 S 18f 4.48 .
9 Ti 6c 28 S 18f 2.43 .
9 Ti 6c 29 S 18f 2.43 .
9 Ti 6c 30 S 18f 2.43 .
10 Fe 3b 11 Fe 3b 6.51 .
10 Fe 3b 12 Fe 3b 6.51 .
10 Fe 3b 13 S 18f 2.31 .
10 Fe 3b 14 S 18f 2.31 .
10 Fe 3b 15 S 18f 2.31 .
10 Fe 3b 16 S 18f 2.31 .
10 Fe 3b 17 S 18f 2.31 .
10 Fe 3b 18 S 18f 2.31 .
10 Fe 3b 19 S 18f 7.15 .
10 Fe 3b 20 S 18f 7.15 .
10 Fe 3b 21 S 18f 7.15 .
10 Fe 3b 22 S 18f 4.70 .
10 Fe 3b 23 S 18f 4.70 .
10 Fe 3b 24 S 18f 4.70 .
10 Fe 3b 25 S 18f 4.70 .
10 Fe 3b 26 S 18f 4.70 .
10 Fe 3b 27 S 18f 4.70 .
10 Fe 3b 28 S 18f 7.15 .
10 Fe 3b 29 S 18f 7.15 .
10 Fe 3b 30 S 18f 7.15 .
11 Fe 3b 12 Fe 3b 6.51 .
11 Fe 3b 13 S 18f 4.70 .
11 Fe 3b 14 S 18f 4.70 .
11 Fe 3b 15 S 18f 4.70 .
11 Fe 3b 16 S 18f 7.15 .
11 Fe 3b 17 S 18f 7.15 .
11 Fe 3b 18 S 18f 7.15 .
11 Fe 3b 19 S 18f 2.31 .
11 Fe 3b 20 S 18f 2.31 .
11 Fe 3b 21 S 18f 2.31 .
11 Fe 3b 22 S 18f 2.31 .
11 Fe 3b 23 S 18f 2.31 .
11 Fe 3b 24 S 18f 2.31 .
11 Fe 3b 25 S 18f 7.15 .
11 Fe 3b 26 S 18f 7.15 .
11 Fe 3b 27 S 18f 7.15 .
11 Fe 3b 28 S 18f 4.70 .
11 Fe 3b 29 S 18f 4.70 .
11 Fe 3b 30 S 18f 4.70 .
12 Fe 3b 13 S 18f 7.15 .
12 Fe 3b 14 S 18f 7.15 .
12 Fe 3b 15 S 18f 7.15 .
12 Fe 3b 16 S 18f 4.70 .
12 Fe 3b 17 S 18f 4.70 .
12 Fe 3b 18 S 18f 4.70 .
12 Fe 3b 19 S 18f 4.70 .
12 Fe 3b 20 S 18f 4.70 .
12 Fe 3b 21 S 18f 4.70 .
12 Fe 3b 22 S 18f 7.15 .
12 Fe 3b 23 S 18f 7.15 .
12 Fe 3b 24 S 18f 7.15 .
12 Fe 3b 25 S 18f 2.31 .
12 Fe 3b 26 S 18f 2.31 .
12 Fe 3b 27 S 18f 2.31 .
12 Fe 3b 28 S 18f 2.31 .
12 Fe 3b 29 S 18f 2.31 .
12 Fe 3b 30 S 18f 2.31 .
13 S 18f 14 S 18f 3.30 .
13 S 18f 15 S 18f 3.30 .
13 S 18f 16 S 18f 3.24 .
13 S 18f 17 S 18f 3.24 .
13 S 18f 18 S 18f 3.30 .
13 S 18f 19 S 18f 6.51 .
13 S 18f 20 S 18f 6.49 .
13 S 18f 21 S 18f 5.57 .
13 S 18f 22 S 18f 3.55 .
13 S 18f 23 S 18f 3.55 .
13 S 18f 24 S 18f 3.53 .
13 S 18f 25 S 18f 6.51 .
13 S 18f 26 S 18f 5.57 .
13 S 18f 27 S 18f 6.49 .
13 S 18f 28 S 18f 8.42 .
13 S 18f 29 S 18f 8.42 .
13 S 18f 30 S 18f 8.40 .
14 S 18f 15 S 18f 3.30 .
14 S 18f 16 S 18f 3.24 .
14 S 18f 17 S 18f 3.30 .
14 S 18f 18 S 18f 3.24 .
14 S 18f 19 S 18f 5.57 .
14 S 18f 20 S 18f 6.51 .
14 S 18f 21 S 18f 6.49 .
14 S 18f 22 S 18f 3.55 .
14 S 18f 23 S 18f 3.53 .
14 S 18f 24 S 18f 3.55 .
14 S 18f 25 S 18f 6.49 .
14 S 18f 26 S 18f 6.51 .
14 S 18f 27 S 18f 5.57 .
14 S 18f 28 S 18f 8.42 .
14 S 18f 29 S 18f 8.40 .
14 S 18f 30 S 18f 8.42 .
15 S 18f 16 S 18f 3.30 .
15 S 18f 17 S 18f 3.24 .
15 S 18f 18 S 18f 3.24 .
15 S 18f 19 S 18f 6.49 .
15 S 18f 20 S 18f 5.57 .
15 S 18f 21 S 18f 6.51 .
15 S 18f 22 S 18f 3.53 .
15 S 18f 23 S 18f 3.55 .
15 S 18f 24 S 18f 3.55 .
15 S 18f 25 S 18f 5.57 .
15 S 18f 26 S 18f 6.49 .
15 S 18f 27 S 18f 6.51 .
15 S 18f 28 S 18f 8.40 .
15 S 18f 29 S 18f 8.42 .
15 S 18f 30 S 18f 8.42 .
16 S 18f 17 S 18f 3.30 .
16 S 18f 18 S 18f 3.30 .
16 S 18f 19 S 18f 8.42 .
16 S 18f 20 S 18f 8.42 .
16 S 18f 21 S 18f 8.40 .
16 S 18f 22 S 18f 6.51 .
16 S 18f 23 S 18f 6.49 .
16 S 18f 24 S 18f 5.57 .
16 S 18f 25 S 18f 3.55 .
16 S 18f 26 S 18f 3.55 .
16 S 18f 27 S 18f 3.53 .
16 S 18f 28 S 18f 6.51 .
16 S 18f 29 S 18f 5.57 .
16 S 18f 30 S 18f 6.49 .
17 S 18f 18 S 18f 3.30 .
17 S 18f 19 S 18f 8.42 .
17 S 18f 20 S 18f 8.40 .
17 S 18f 21 S 18f 8.42 .
17 S 18f 22 S 18f 5.57 .
17 S 18f 23 S 18f 6.51 .
17 S 18f 24 S 18f 6.49 .
17 S 18f 25 S 18f 3.55 .
17 S 18f 26 S 18f 3.53 .
17 S 18f 27 S 18f 3.55 .
17 S 18f 28 S 18f 6.49 .
17 S 18f 29 S 18f 6.51 .
17 S 18f 30 S 18f 5.57 .
18 S 18f 19 S 18f 8.40 .
18 S 18f 20 S 18f 8.42 .
18 S 18f 21 S 18f 8.42 .
18 S 18f 22 S 18f 6.49 .
18 S 18f 23 S 18f 5.57 .
18 S 18f 24 S 18f 6.51 .
18 S 18f 25 S 18f 3.53 .
18 S 18f 26 S 18f 3.55 .
18 S 18f 27 S 18f 3.55 .
18 S 18f 28 S 18f 5.57 .
18 S 18f 29 S 18f 6.49 .
18 S 18f 30 S 18f 6.51 .
19 S 18f 20 S 18f 3.30 .
19 S 18f 21 S 18f 3.30 .
19 S 18f 22 S 18f 3.24 .
19 S 18f 23 S 18f 3.24 .
19 S 18f 24 S 18f 3.30 .
19 S 18f 25 S 18f 6.51 .
19 S 18f 26 S 18f 6.49 .
19 S 18f 27 S 18f 5.57 .
19 S 18f 28 S 18f 3.55 .
19 S 18f 29 S 18f 3.55 .
19 S 18f 30 S 18f 3.53 .
20 S 18f 21 S 18f 3.30 .
20 S 18f 22 S 18f 3.24 .
20 S 18f 23 S 18f 3.30 .
20 S 18f 24 S 18f 3.24 .
20 S 18f 25 S 18f 5.57 .
20 S 18f 26 S 18f 6.51 .
20 S 18f 27 S 18f 6.49 .
20 S 18f 28 S 18f 3.55 .
20 S 18f 29 S 18f 3.53 .
20 S 18f 30 S 18f 3.55 .
21 S 18f 22 S 18f 3.30 .
21 S 18f 23 S 18f 3.24 .
21 S 18f 24 S 18f 3.24 .
21 S 18f 25 S 18f 6.49 .
21 S 18f 26 S 18f 5.57 .
21 S 18f 27 S 18f 6.51 .
21 S 18f 28 S 18f 3.53 .
21 S 18f 29 S 18f 3.55 .
21 S 18f 30 S 18f 3.55 .
22 S 18f 23 S 18f 3.30 .
22 S 18f 24 S 18f 3.30 .
22 S 18f 25 S 18f 8.42 .
22 S 18f 26 S 18f 8.42 .
22 S 18f 27 S 18f 8.40 .
22 S 18f 28 S 18f 6.51 .
22 S 18f 29 S 18f 6.49 .
22 S 18f 30 S 18f 5.57 .
23 S 18f 24 S 18f 3.30 .
23 S 18f 25 S 18f 8.42 .
23 S 18f 26 S 18f 8.40 .
23 S 18f 27 S 18f 8.42 .
23 S 18f 28 S 18f 5.57 .
23 S 18f 29 S 18f 6.51 .
23 S 18f 30 S 18f 6.49 .
24 S 18f 25 S 18f 8.40 .
24 S 18f 26 S 18f 8.42 .
24 S 18f 27 S 18f 8.42 .
24 S 18f 28 S 18f 6.49 .
24 S 18f 29 S 18f 5.57 .
24 S 18f 30 S 18f 6.51 .
25 S 18f 26 S 18f 3.30 .
25 S 18f 27 S 18f 3.30 .
25 S 18f 28 S 18f 3.24 .
25 S 18f 29 S 18f 3.24 .
25 S 18f 30 S 18f 3.30 .
26 S 18f 27 S 18f 3.30 .
26 S 18f 28 S 18f 3.24 .
26 S 18f 29 S 18f 3.30 .
26 S 18f 30 S 18f 3.24 .
27 S 18f 28 S 18f 3.30 .
27 S 18f 29 S 18f 3.24 .
27 S 18f 30 S 18f 3.24 .
28 S 18f 29 S 18f 3.30 .
28 S 18f 30 S 18f 3.30 .
29 S 18f 30 S 18f 3.30 .
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-1217178
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