Material:

Zn2FeS3

ID:

MMD-2177

Explore database:

Compounds with the same formula: Zn2FeS3 (3 entries found)
Compounds with the same elements: Zn-Fe-S (10 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

146

Hermann-Mauguin

R3

Hall

R 3

Point group

3

Structure data:

Normalized formula

Zn2FeS3

The number of formula units per unit cell

6

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

6.6348

b (Å)

6.6348

c (Å)

18.9193

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

721.257

Density (g/cm3)

3.907

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-585.0 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: Zn2FeS3

3 entries found

Compounds with the same elements: Zn-Fe-S

10 entries found

Binary compounds in Zn-Fe system

6 entries found

Binary compounds in Zn-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

24.00 μB/cell

Averaged magnetic moment

0.67 μB/atom

Magnetic polarization, Js = μ0Ms

0.39 T (= 310.4 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 Zn 3a 0.000000 0.000000 0.500029 0.03 . .
2 Zn 3a 0.332737 0.999786 0.333700 0.02 . .
3 Zn 3a 0.000214 0.332951 0.333700 0.02 . .
4 Zn 9b 0.667049 0.667263 0.333700 0.02 . .
5 Zn 9b 0.666667 0.333333 0.833363 0.03 . .
6 Zn 9b 0.999404 0.333120 0.667034 0.02 . .
7 Zn 9b 0.666880 0.666284 0.667034 0.02 . .
8 Zn 9b 0.333716 0.000596 0.667034 0.02 . .
9 Zn 9b 0.333333 0.666667 0.166696 0.03 . .
10 Zn 9b 0.666070 0.666453 0.000367 0.02 . .
11 Zn 9b 0.333547 0.999617 0.000367 0.02 . .
12 Zn 9b 0.000383 0.333930 0.000367 0.02 . .
13 Fe 3a 0.666667 0.333333 0.500513 3.21 . .
14 Fe 3a 0.333333 0.666667 0.500448 3.21 . .
15 Fe 3a 0.333333 0.666667 0.833846 3.21 . .
16 Fe 3a 0.000000 0.000000 0.833781 3.21 . .
17 Fe 3a 0.000000 0.000000 0.167180 3.21 . .
18 Fe 3a 0.666667 0.333333 0.167114 3.21 . .
19 S 3a 0.666667 0.333333 0.623509 0.07 . .
20 S 3a 0.333333 0.666667 0.623663 0.06 . .
21 S 3a 0.000000 0.000000 0.624872 0.01 . .
22 S 3a 0.336255 0.999994 0.458813 0.12 . .
23 S 3a 0.000006 0.336261 0.458813 0.12 . .
24 S 3a 0.663739 0.663745 0.458813 0.12 . .
25 S 3a 0.333333 0.666667 0.956842 0.07 . .
26 S 3a 0.000000 0.000000 0.956996 0.06 . .
27 S 3a 0.666667 0.333333 0.958205 0.01 . .
28 S 9b 0.002922 0.333333 0.792146 0.12 . .
29 S 9b 0.666667 0.669595 0.792146 0.12 . .
30 S 9b 0.330405 0.997078 0.792146 0.12 . .
31 S 9b 0.000000 0.000000 0.290175 0.07 . .
32 S 9b 0.666667 0.333333 0.290329 0.06 . .
33 S 9b 0.333333 0.666667 0.291538 0.01 . .
34 S 9b 0.669588 0.666667 0.125480 0.12 . .
35 S 9b 0.333333 0.002928 0.125480 0.12 . .
36 S 9b 0.997072 0.330412 0.125480 0.12 . .
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 Zn 3a 2 Zn 3a 3.84 .
1 Zn 3a 3 Zn 3a 3.84 .
1 Zn 3a 4 Zn 9b 3.84 .
1 Zn 3a 5 Zn 9b 7.38 .
1 Zn 3a 6 Zn 9b 3.86 .
1 Zn 3a 7 Zn 9b 3.86 .
1 Zn 3a 8 Zn 9b 3.86 .
1 Zn 3a 9 Zn 9b 7.38 .
1 Zn 3a 10 Zn 9b 9.71 .
1 Zn 3a 11 Zn 9b 9.71 .
1 Zn 3a 12 Zn 9b 9.71 .
1 Zn 3a 13 Fe 3a 3.83 .
1 Zn 3a 14 Fe 3a 3.83 .
1 Zn 3a 15 Fe 3a 7.39 .
1 Zn 3a 16 Fe 3a 6.31 .
1 Zn 3a 17 Fe 3a 6.30 .
1 Zn 3a 18 Fe 3a 7.37 .
1 Zn 3a 19 S 3a 4.49 .
1 Zn 3a 20 S 3a 4.49 .
1 Zn 3a 21 S 3a 2.36 .
1 Zn 3a 22 S 3a 2.36 .
1 Zn 3a 23 S 3a 2.36 .
1 Zn 3a 24 S 3a 2.36 .
1 Zn 3a 25 S 3a 9.45 .
1 Zn 3a 26 S 3a 8.65 .
1 Zn 3a 27 S 3a 9.48 .
1 Zn 3a 28 S 9b 5.95 .
1 Zn 3a 29 S 9b 5.95 .
1 Zn 3a 30 S 9b 5.95 .
1 Zn 3a 31 S 9b 3.97 .
1 Zn 3a 32 S 9b 5.51 .
1 Zn 3a 33 S 9b 5.50 .
1 Zn 3a 34 S 9b 7.42 .
1 Zn 3a 35 S 9b 7.42 .
1 Zn 3a 36 S 9b 7.42 .
2 Zn 3a 3 Zn 3a 3.82 .
2 Zn 3a 4 Zn 9b 3.82 .
2 Zn 3a 5 Zn 9b 9.71 .
2 Zn 3a 6 Zn 9b 7.38 .
2 Zn 3a 7 Zn 9b 7.38 .
2 Zn 3a 8 Zn 9b 6.31 .
2 Zn 3a 9 Zn 9b 3.86 .
2 Zn 3a 10 Zn 9b 7.38 .
2 Zn 3a 11 Zn 9b 6.31 .
2 Zn 3a 12 Zn 9b 7.38 .
2 Zn 3a 13 Fe 3a 3.86 .
2 Zn 3a 14 Fe 3a 3.85 .
2 Zn 3a 15 Fe 3a 9.71 .
2 Zn 3a 16 Fe 3a 9.71 .
2 Zn 3a 17 Fe 3a 3.85 .
2 Zn 3a 18 Fe 3a 3.85 .
2 Zn 3a 19 S 3a 5.91 .
2 Zn 3a 20 S 3a 5.92 .
2 Zn 3a 21 S 3a 5.93 .
2 Zn 3a 22 S 3a 2.37 .
2 Zn 3a 23 S 3a 4.49 .
2 Zn 3a 24 S 3a 4.49 .
2 Zn 3a 25 S 3a 7.47 .
2 Zn 3a 26 S 3a 7.46 .
2 Zn 3a 27 S 3a 7.44 .
2 Zn 3a 28 S 9b 9.47 .
2 Zn 3a 29 S 9b 9.48 .
2 Zn 3a 30 S 9b 8.67 .
2 Zn 3a 31 S 9b 2.36 .
2 Zn 3a 32 S 9b 2.36 .
2 Zn 3a 33 S 9b 2.35 .
2 Zn 3a 34 S 9b 5.48 .
2 Zn 3a 35 S 9b 3.94 .
2 Zn 3a 36 S 9b 5.49 .
3 Zn 3a 4 Zn 9b 3.82 .
3 Zn 3a 5 Zn 9b 9.71 .
3 Zn 3a 6 Zn 9b 6.31 .
3 Zn 3a 7 Zn 9b 7.38 .
3 Zn 3a 8 Zn 9b 7.38 .
3 Zn 3a 9 Zn 9b 3.86 .
3 Zn 3a 10 Zn 9b 7.38 .
3 Zn 3a 11 Zn 9b 7.38 .
3 Zn 3a 12 Zn 9b 6.31 .
3 Zn 3a 13 Fe 3a 3.86 .
3 Zn 3a 14 Fe 3a 3.85 .
3 Zn 3a 15 Fe 3a 9.71 .
3 Zn 3a 16 Fe 3a 9.71 .
3 Zn 3a 17 Fe 3a 3.85 .
3 Zn 3a 18 Fe 3a 3.85 .
3 Zn 3a 19 S 3a 5.91 .
3 Zn 3a 20 S 3a 5.92 .
3 Zn 3a 21 S 3a 5.93 .
3 Zn 3a 22 S 3a 4.49 .
3 Zn 3a 23 S 3a 2.37 .
3 Zn 3a 24 S 3a 4.49 .
3 Zn 3a 25 S 3a 7.47 .
3 Zn 3a 26 S 3a 7.46 .
3 Zn 3a 27 S 3a 7.44 .
3 Zn 3a 28 S 9b 8.67 .
3 Zn 3a 29 S 9b 9.47 .
3 Zn 3a 30 S 9b 9.48 .
3 Zn 3a 31 S 9b 2.36 .
3 Zn 3a 32 S 9b 2.36 .
3 Zn 3a 33 S 9b 2.35 .
3 Zn 3a 34 S 9b 5.49 .
3 Zn 3a 35 S 9b 5.48 .
3 Zn 3a 36 S 9b 3.94 .
4 Zn 9b 5 Zn 9b 9.71 .
4 Zn 9b 6 Zn 9b 7.38 .
4 Zn 9b 7 Zn 9b 6.31 .
4 Zn 9b 8 Zn 9b 7.38 .
4 Zn 9b 9 Zn 9b 3.86 .
4 Zn 9b 10 Zn 9b 6.31 .
4 Zn 9b 11 Zn 9b 7.38 .
4 Zn 9b 12 Zn 9b 7.38 .
4 Zn 9b 13 Fe 3a 3.86 .
4 Zn 9b 14 Fe 3a 3.85 .
4 Zn 9b 15 Fe 3a 9.71 .
4 Zn 9b 16 Fe 3a 9.71 .
4 Zn 9b 17 Fe 3a 3.85 .
4 Zn 9b 18 Fe 3a 3.85 .
4 Zn 9b 19 S 3a 5.91 .
4 Zn 9b 20 S 3a 5.92 .
4 Zn 9b 21 S 3a 5.93 .
4 Zn 9b 22 S 3a 4.49 .
4 Zn 9b 23 S 3a 4.49 .
4 Zn 9b 24 S 3a 2.37 .
4 Zn 9b 25 S 3a 7.47 .
4 Zn 9b 26 S 3a 7.46 .
4 Zn 9b 27 S 3a 7.44 .
4 Zn 9b 28 S 9b 9.48 .
4 Zn 9b 29 S 9b 8.67 .
4 Zn 9b 30 S 9b 9.47 .
4 Zn 9b 31 S 9b 2.36 .
4 Zn 9b 32 S 9b 2.36 .
4 Zn 9b 33 S 9b 2.35 .
4 Zn 9b 34 S 9b 3.94 .
4 Zn 9b 35 S 9b 5.49 .
4 Zn 9b 36 S 9b 5.48 .
5 Zn 9b 6 Zn 9b 3.84 .
5 Zn 9b 7 Zn 9b 3.84 .
5 Zn 9b 8 Zn 9b 3.84 .
5 Zn 9b 9 Zn 9b 7.38 .
5 Zn 9b 10 Zn 9b 3.86 .
5 Zn 9b 11 Zn 9b 3.86 .
5 Zn 9b 12 Zn 9b 3.86 .
5 Zn 9b 13 Fe 3a 6.30 .
5 Zn 9b 14 Fe 3a 7.37 .
5 Zn 9b 15 Fe 3a 3.83 .
5 Zn 9b 16 Fe 3a 3.83 .
5 Zn 9b 17 Fe 3a 7.39 .
5 Zn 9b 18 Fe 3a 6.31 .
5 Zn 9b 19 S 3a 3.97 .
5 Zn 9b 20 S 3a 5.51 .
5 Zn 9b 21 S 3a 5.50 .
5 Zn 9b 22 S 3a 7.42 .
5 Zn 9b 23 S 3a 7.42 .
5 Zn 9b 24 S 3a 7.42 .
5 Zn 9b 25 S 3a 4.49 .
5 Zn 9b 26 S 3a 4.49 .
5 Zn 9b 27 S 3a 2.36 .
5 Zn 9b 28 S 9b 2.36 .
5 Zn 9b 29 S 9b 2.36 .
5 Zn 9b 30 S 9b 2.36 .
5 Zn 9b 31 S 9b 9.45 .
5 Zn 9b 32 S 9b 8.65 .
5 Zn 9b 33 S 9b 9.48 .
5 Zn 9b 34 S 9b 5.95 .
5 Zn 9b 35 S 9b 5.95 .
5 Zn 9b 36 S 9b 5.95 .
6 Zn 9b 7 Zn 9b 3.82 .
6 Zn 9b 8 Zn 9b 3.82 .
6 Zn 9b 9 Zn 9b 9.71 .
6 Zn 9b 10 Zn 9b 7.38 .
6 Zn 9b 11 Zn 9b 7.38 .
6 Zn 9b 12 Zn 9b 6.31 .
6 Zn 9b 13 Fe 3a 3.85 .
6 Zn 9b 14 Fe 3a 3.85 .
6 Zn 9b 15 Fe 3a 3.86 .
6 Zn 9b 16 Fe 3a 3.85 .
6 Zn 9b 17 Fe 3a 9.71 .
6 Zn 9b 18 Fe 3a 9.71 .
6 Zn 9b 19 S 3a 2.36 .
6 Zn 9b 20 S 3a 2.36 .
6 Zn 9b 21 S 3a 2.35 .
6 Zn 9b 22 S 3a 5.48 .
6 Zn 9b 23 S 3a 3.94 .
6 Zn 9b 24 S 3a 5.49 .
6 Zn 9b 25 S 3a 5.91 .
6 Zn 9b 26 S 3a 5.92 .
6 Zn 9b 27 S 3a 5.93 .
6 Zn 9b 28 S 9b 2.37 .
6 Zn 9b 29 S 9b 4.49 .
6 Zn 9b 30 S 9b 4.49 .
6 Zn 9b 31 S 9b 7.47 .
6 Zn 9b 32 S 9b 7.46 .
6 Zn 9b 33 S 9b 7.44 .
6 Zn 9b 34 S 9b 9.47 .
6 Zn 9b 35 S 9b 9.48 .
6 Zn 9b 36 S 9b 8.67 .
7 Zn 9b 8 Zn 9b 3.82 .
7 Zn 9b 9 Zn 9b 9.71 .
7 Zn 9b 10 Zn 9b 6.31 .
7 Zn 9b 11 Zn 9b 7.38 .
7 Zn 9b 12 Zn 9b 7.38 .
7 Zn 9b 13 Fe 3a 3.85 .
7 Zn 9b 14 Fe 3a 3.85 .
7 Zn 9b 15 Fe 3a 3.86 .
7 Zn 9b 16 Fe 3a 3.85 .
7 Zn 9b 17 Fe 3a 9.71 .
7 Zn 9b 18 Fe 3a 9.71 .
7 Zn 9b 19 S 3a 2.36 .
7 Zn 9b 20 S 3a 2.36 .
7 Zn 9b 21 S 3a 2.35 .
7 Zn 9b 22 S 3a 5.49 .
7 Zn 9b 23 S 3a 5.48 .
7 Zn 9b 24 S 3a 3.94 .
7 Zn 9b 25 S 3a 5.91 .
7 Zn 9b 26 S 3a 5.92 .
7 Zn 9b 27 S 3a 5.93 .
7 Zn 9b 28 S 9b 4.49 .
7 Zn 9b 29 S 9b 2.37 .
7 Zn 9b 30 S 9b 4.49 .
7 Zn 9b 31 S 9b 7.47 .
7 Zn 9b 32 S 9b 7.46 .
7 Zn 9b 33 S 9b 7.44 .
7 Zn 9b 34 S 9b 8.67 .
7 Zn 9b 35 S 9b 9.47 .
7 Zn 9b 36 S 9b 9.48 .
8 Zn 9b 9 Zn 9b 9.71 .
8 Zn 9b 10 Zn 9b 7.38 .
8 Zn 9b 11 Zn 9b 6.31 .
8 Zn 9b 12 Zn 9b 7.38 .
8 Zn 9b 13 Fe 3a 3.85 .
8 Zn 9b 14 Fe 3a 3.85 .
8 Zn 9b 15 Fe 3a 3.86 .
8 Zn 9b 16 Fe 3a 3.85 .
8 Zn 9b 17 Fe 3a 9.71 .
8 Zn 9b 18 Fe 3a 9.71 .
8 Zn 9b 19 S 3a 2.36 .
8 Zn 9b 20 S 3a 2.36 .
8 Zn 9b 21 S 3a 2.35 .
8 Zn 9b 22 S 3a 3.94 .
8 Zn 9b 23 S 3a 5.49 .
8 Zn 9b 24 S 3a 5.48 .
8 Zn 9b 25 S 3a 5.91 .
8 Zn 9b 26 S 3a 5.92 .
8 Zn 9b 27 S 3a 5.93 .
8 Zn 9b 28 S 9b 4.49 .
8 Zn 9b 29 S 9b 4.49 .
8 Zn 9b 30 S 9b 2.37 .
8 Zn 9b 31 S 9b 7.47 .
8 Zn 9b 32 S 9b 7.46 .
8 Zn 9b 33 S 9b 7.44 .
8 Zn 9b 34 S 9b 9.48 .
8 Zn 9b 35 S 9b 8.67 .
8 Zn 9b 36 S 9b 9.47 .
9 Zn 9b 10 Zn 9b 3.84 .
9 Zn 9b 11 Zn 9b 3.84 .
9 Zn 9b 12 Zn 9b 3.84 .
9 Zn 9b 13 Fe 3a 7.39 .
9 Zn 9b 14 Fe 3a 6.31 .
9 Zn 9b 15 Fe 3a 6.30 .
9 Zn 9b 16 Fe 3a 7.37 .
9 Zn 9b 17 Fe 3a 3.83 .
9 Zn 9b 18 Fe 3a 3.83 .
9 Zn 9b 19 S 3a 9.45 .
9 Zn 9b 20 S 3a 8.65 .
9 Zn 9b 21 S 3a 9.48 .
9 Zn 9b 22 S 3a 5.95 .
9 Zn 9b 23 S 3a 5.95 .
9 Zn 9b 24 S 3a 5.95 .
9 Zn 9b 25 S 3a 3.97 .
9 Zn 9b 26 S 3a 5.51 .
9 Zn 9b 27 S 3a 5.50 .
9 Zn 9b 28 S 9b 7.42 .
9 Zn 9b 29 S 9b 7.42 .
9 Zn 9b 30 S 9b 7.42 .
9 Zn 9b 31 S 9b 4.49 .
9 Zn 9b 32 S 9b 4.49 .
9 Zn 9b 33 S 9b 2.36 .
9 Zn 9b 34 S 9b 2.36 .
9 Zn 9b 35 S 9b 2.36 .
9 Zn 9b 36 S 9b 2.36 .
10 Zn 9b 11 Zn 9b 3.82 .
10 Zn 9b 12 Zn 9b 3.82 .
10 Zn 9b 13 Fe 3a 9.71 .
10 Zn 9b 14 Fe 3a 9.71 .
10 Zn 9b 15 Fe 3a 3.85 .
10 Zn 9b 16 Fe 3a 3.85 .
10 Zn 9b 17 Fe 3a 3.86 .
10 Zn 9b 18 Fe 3a 3.85 .
10 Zn 9b 19 S 3a 7.47 .
10 Zn 9b 20 S 3a 7.46 .
10 Zn 9b 21 S 3a 7.44 .
10 Zn 9b 22 S 3a 9.47 .
10 Zn 9b 23 S 3a 9.48 .
10 Zn 9b 24 S 3a 8.67 .
10 Zn 9b 25 S 3a 2.36 .
10 Zn 9b 26 S 3a 2.36 .
10 Zn 9b 27 S 3a 2.35 .
10 Zn 9b 28 S 9b 5.48 .
10 Zn 9b 29 S 9b 3.94 .
10 Zn 9b 30 S 9b 5.49 .
10 Zn 9b 31 S 9b 5.91 .
10 Zn 9b 32 S 9b 5.92 .
10 Zn 9b 33 S 9b 5.93 .
10 Zn 9b 34 S 9b 2.37 .
10 Zn 9b 35 S 9b 4.49 .
10 Zn 9b 36 S 9b 4.49 .
11 Zn 9b 12 Zn 9b 3.82 .
11 Zn 9b 13 Fe 3a 9.71 .
11 Zn 9b 14 Fe 3a 9.71 .
11 Zn 9b 15 Fe 3a 3.85 .
11 Zn 9b 16 Fe 3a 3.85 .
11 Zn 9b 17 Fe 3a 3.86 .
11 Zn 9b 18 Fe 3a 3.85 .
11 Zn 9b 19 S 3a 7.47 .
11 Zn 9b 20 S 3a 7.46 .
11 Zn 9b 21 S 3a 7.44 .
11 Zn 9b 22 S 3a 8.67 .
11 Zn 9b 23 S 3a 9.47 .
11 Zn 9b 24 S 3a 9.48 .
11 Zn 9b 25 S 3a 2.36 .
11 Zn 9b 26 S 3a 2.36 .
11 Zn 9b 27 S 3a 2.35 .
11 Zn 9b 28 S 9b 5.49 .
11 Zn 9b 29 S 9b 5.48 .
11 Zn 9b 30 S 9b 3.94 .
11 Zn 9b 31 S 9b 5.91 .
11 Zn 9b 32 S 9b 5.92 .
11 Zn 9b 33 S 9b 5.93 .
11 Zn 9b 34 S 9b 4.49 .
11 Zn 9b 35 S 9b 2.37 .
11 Zn 9b 36 S 9b 4.49 .
12 Zn 9b 13 Fe 3a 9.71 .
12 Zn 9b 14 Fe 3a 9.71 .
12 Zn 9b 15 Fe 3a 3.85 .
12 Zn 9b 16 Fe 3a 3.85 .
12 Zn 9b 17 Fe 3a 3.86 .
12 Zn 9b 18 Fe 3a 3.85 .
12 Zn 9b 19 S 3a 7.47 .
12 Zn 9b 20 S 3a 7.46 .
12 Zn 9b 21 S 3a 7.44 .
12 Zn 9b 22 S 3a 9.48 .
12 Zn 9b 23 S 3a 8.67 .
12 Zn 9b 24 S 3a 9.47 .
12 Zn 9b 25 S 3a 2.36 .
12 Zn 9b 26 S 3a 2.36 .
12 Zn 9b 27 S 3a 2.35 .
12 Zn 9b 28 S 9b 3.94 .
12 Zn 9b 29 S 9b 5.49 .
12 Zn 9b 30 S 9b 5.48 .
12 Zn 9b 31 S 9b 5.91 .
12 Zn 9b 32 S 9b 5.92 .
12 Zn 9b 33 S 9b 5.93 .
12 Zn 9b 34 S 9b 4.49 .
12 Zn 9b 35 S 9b 4.49 .
12 Zn 9b 36 S 9b 2.37 .
13 Fe 3a 14 Fe 3a 3.83 .
13 Fe 3a 15 Fe 3a 7.38 .
13 Fe 3a 16 Fe 3a 7.38 .
13 Fe 3a 17 Fe 3a 7.38 .
13 Fe 3a 18 Fe 3a 6.31 .
13 Fe 3a 19 S 3a 2.33 .
13 Fe 3a 20 S 3a 4.48 .
13 Fe 3a 21 S 3a 4.50 .
13 Fe 3a 22 S 3a 2.34 .
13 Fe 3a 23 S 3a 2.34 .
13 Fe 3a 24 S 3a 2.34 .
13 Fe 3a 25 S 3a 9.45 .
13 Fe 3a 26 S 3a 9.45 .
13 Fe 3a 27 S 3a 8.66 .
13 Fe 3a 28 S 9b 5.95 .
13 Fe 3a 29 S 9b 5.95 .
13 Fe 3a 30 S 9b 5.95 .
13 Fe 3a 31 S 9b 5.52 .
13 Fe 3a 32 S 9b 3.98 .
13 Fe 3a 33 S 9b 5.50 .
13 Fe 3a 34 S 9b 7.43 .
13 Fe 3a 35 S 9b 7.43 .
13 Fe 3a 36 S 9b 7.43 .
14 Fe 3a 15 Fe 3a 6.31 .
14 Fe 3a 16 Fe 3a 7.38 .
14 Fe 3a 17 Fe 3a 7.38 .
14 Fe 3a 18 Fe 3a 7.38 .
14 Fe 3a 19 S 3a 4.48 .
14 Fe 3a 20 S 3a 2.33 .
14 Fe 3a 21 S 3a 4.50 .
14 Fe 3a 22 S 3a 2.34 .
14 Fe 3a 23 S 3a 2.34 .
14 Fe 3a 24 S 3a 2.34 .
14 Fe 3a 25 S 3a 8.63 .
14 Fe 3a 26 S 3a 9.45 .
14 Fe 3a 27 S 3a 9.47 .
14 Fe 3a 28 S 9b 5.94 .
14 Fe 3a 29 S 9b 5.94 .
14 Fe 3a 30 S 9b 5.94 .
14 Fe 3a 31 S 9b 5.52 .
14 Fe 3a 32 S 9b 5.52 .
14 Fe 3a 33 S 9b 3.95 .
14 Fe 3a 34 S 9b 7.44 .
14 Fe 3a 35 S 9b 7.44 .
14 Fe 3a 36 S 9b 7.44 .
15 Fe 3a 16 Fe 3a 3.83 .
15 Fe 3a 17 Fe 3a 7.38 .
15 Fe 3a 18 Fe 3a 7.38 .
15 Fe 3a 19 S 3a 5.52 .
15 Fe 3a 20 S 3a 3.98 .
15 Fe 3a 21 S 3a 5.50 .
15 Fe 3a 22 S 3a 7.43 .
15 Fe 3a 23 S 3a 7.43 .
15 Fe 3a 24 S 3a 7.43 .
15 Fe 3a 25 S 3a 2.33 .
15 Fe 3a 26 S 3a 4.48 .
15 Fe 3a 27 S 3a 4.50 .
15 Fe 3a 28 S 9b 2.34 .
15 Fe 3a 29 S 9b 2.34 .
15 Fe 3a 30 S 9b 2.34 .
15 Fe 3a 31 S 9b 9.45 .
15 Fe 3a 32 S 9b 9.45 .
15 Fe 3a 33 S 9b 8.66 .
15 Fe 3a 34 S 9b 5.95 .
15 Fe 3a 35 S 9b 5.95 .
15 Fe 3a 36 S 9b 5.95 .
16 Fe 3a 17 Fe 3a 6.31 .
16 Fe 3a 18 Fe 3a 7.38 .
16 Fe 3a 19 S 3a 5.52 .
16 Fe 3a 20 S 3a 5.52 .
16 Fe 3a 21 S 3a 3.95 .
16 Fe 3a 22 S 3a 7.44 .
16 Fe 3a 23 S 3a 7.44 .
16 Fe 3a 24 S 3a 7.44 .
16 Fe 3a 25 S 3a 4.48 .
16 Fe 3a 26 S 3a 2.33 .
16 Fe 3a 27 S 3a 4.50 .
16 Fe 3a 28 S 9b 2.34 .
16 Fe 3a 29 S 9b 2.34 .
16 Fe 3a 30 S 9b 2.34 .
16 Fe 3a 31 S 9b 8.63 .
16 Fe 3a 32 S 9b 9.45 .
16 Fe 3a 33 S 9b 9.47 .
16 Fe 3a 34 S 9b 5.94 .
16 Fe 3a 35 S 9b 5.94 .
16 Fe 3a 36 S 9b 5.94 .
17 Fe 3a 18 Fe 3a 3.83 .
17 Fe 3a 19 S 3a 9.45 .
17 Fe 3a 20 S 3a 9.45 .
17 Fe 3a 21 S 3a 8.66 .
17 Fe 3a 22 S 3a 5.95 .
17 Fe 3a 23 S 3a 5.95 .
17 Fe 3a 24 S 3a 5.95 .
17 Fe 3a 25 S 3a 5.52 .
17 Fe 3a 26 S 3a 3.98 .
17 Fe 3a 27 S 3a 5.50 .
17 Fe 3a 28 S 9b 7.43 .
17 Fe 3a 29 S 9b 7.43 .
17 Fe 3a 30 S 9b 7.43 .
17 Fe 3a 31 S 9b 2.33 .
17 Fe 3a 32 S 9b 4.48 .
17 Fe 3a 33 S 9b 4.50 .
17 Fe 3a 34 S 9b 2.34 .
17 Fe 3a 35 S 9b 2.34 .
17 Fe 3a 36 S 9b 2.34 .
18 Fe 3a 19 S 3a 8.63 .
18 Fe 3a 20 S 3a 9.45 .
18 Fe 3a 21 S 3a 9.47 .
18 Fe 3a 22 S 3a 5.94 .
18 Fe 3a 23 S 3a 5.94 .
18 Fe 3a 24 S 3a 5.94 .
18 Fe 3a 25 S 3a 5.52 .
18 Fe 3a 26 S 3a 5.52 .
18 Fe 3a 27 S 3a 3.95 .
18 Fe 3a 28 S 9b 7.44 .
18 Fe 3a 29 S 9b 7.44 .
18 Fe 3a 30 S 9b 7.44 .
18 Fe 3a 31 S 9b 4.48 .
18 Fe 3a 32 S 9b 2.33 .
18 Fe 3a 33 S 9b 4.50 .
18 Fe 3a 34 S 9b 2.34 .
18 Fe 3a 35 S 9b 2.34 .
18 Fe 3a 36 S 9b 2.34 .
19 S 3a 20 S 3a 3.83 .
19 S 3a 21 S 3a 3.83 .
19 S 3a 22 S 3a 3.82 .
19 S 3a 23 S 3a 3.82 .
19 S 3a 24 S 3a 3.82 .
19 S 3a 25 S 3a 7.38 .
19 S 3a 26 S 3a 7.38 .
19 S 3a 27 S 3a 6.33 .
19 S 3a 28 S 9b 3.89 .
19 S 3a 29 S 9b 3.89 .
19 S 3a 30 S 9b 3.89 .
19 S 3a 31 S 9b 7.38 .
19 S 3a 32 S 9b 6.30 .
19 S 3a 33 S 9b 7.36 .
19 S 3a 34 S 9b 9.68 .
19 S 3a 35 S 9b 9.68 .
19 S 3a 36 S 9b 9.68 .
20 S 3a 21 S 3a 3.83 .
20 S 3a 22 S 3a 3.82 .
20 S 3a 23 S 3a 3.82 .
20 S 3a 24 S 3a 3.82 .
20 S 3a 25 S 3a 6.30 .
20 S 3a 26 S 3a 7.38 .
20 S 3a 27 S 3a 7.40 .
20 S 3a 28 S 9b 3.87 .
20 S 3a 29 S 9b 3.87 .
20 S 3a 30 S 9b 3.87 .
20 S 3a 31 S 9b 7.38 .
20 S 3a 32 S 9b 7.38 .
20 S 3a 33 S 9b 6.28 .
20 S 3a 34 S 9b 9.69 .
20 S 3a 35 S 9b 9.69 .
20 S 3a 36 S 9b 9.69 .
21 S 3a 22 S 3a 3.85 .
21 S 3a 23 S 3a 3.85 .
21 S 3a 24 S 3a 3.85 .
21 S 3a 25 S 3a 7.36 .
21 S 3a 26 S 3a 6.28 .
21 S 3a 27 S 3a 7.38 .
21 S 3a 28 S 9b 3.86 .
21 S 3a 29 S 9b 3.86 .
21 S 3a 30 S 9b 3.86 .
21 S 3a 31 S 9b 6.33 .
21 S 3a 32 S 9b 7.40 .
21 S 3a 33 S 9b 7.38 .
21 S 3a 34 S 9b 9.70 .
21 S 3a 35 S 9b 9.70 .
21 S 3a 36 S 9b 9.70 .
22 S 3a 23 S 3a 3.81 .
22 S 3a 24 S 3a 3.81 .
22 S 3a 25 S 3a 9.68 .
22 S 3a 26 S 3a 9.69 .
22 S 3a 27 S 3a 9.70 .
22 S 3a 28 S 9b 7.38 .
22 S 3a 29 S 9b 7.36 .
22 S 3a 30 S 9b 6.31 .
22 S 3a 31 S 9b 3.89 .
22 S 3a 32 S 9b 3.87 .
22 S 3a 33 S 9b 3.86 .
22 S 3a 34 S 9b 7.38 .
22 S 3a 35 S 9b 6.31 .
22 S 3a 36 S 9b 7.36 .
23 S 3a 24 S 3a 3.81 .
23 S 3a 25 S 3a 9.68 .
23 S 3a 26 S 3a 9.69 .
23 S 3a 27 S 3a 9.70 .
23 S 3a 28 S 9b 6.31 .
23 S 3a 29 S 9b 7.38 .
23 S 3a 30 S 9b 7.36 .
23 S 3a 31 S 9b 3.89 .
23 S 3a 32 S 9b 3.87 .
23 S 3a 33 S 9b 3.86 .
23 S 3a 34 S 9b 7.36 .
23 S 3a 35 S 9b 7.38 .
23 S 3a 36 S 9b 6.31 .
24 S 3a 25 S 3a 9.68 .
24 S 3a 26 S 3a 9.69 .
24 S 3a 27 S 3a 9.70 .
24 S 3a 28 S 9b 7.36 .
24 S 3a 29 S 9b 6.31 .
24 S 3a 30 S 9b 7.38 .
24 S 3a 31 S 9b 3.89 .
24 S 3a 32 S 9b 3.87 .
24 S 3a 33 S 9b 3.86 .
24 S 3a 34 S 9b 6.31 .
24 S 3a 35 S 9b 7.36 .
24 S 3a 36 S 9b 7.38 .
25 S 3a 26 S 3a 3.83 .
25 S 3a 27 S 3a 3.83 .
25 S 3a 28 S 9b 3.82 .
25 S 3a 29 S 9b 3.82 .
25 S 3a 30 S 9b 3.82 .
25 S 3a 31 S 9b 7.38 .
25 S 3a 32 S 9b 7.38 .
25 S 3a 33 S 9b 6.33 .
25 S 3a 34 S 9b 3.89 .
25 S 3a 35 S 9b 3.89 .
25 S 3a 36 S 9b 3.89 .
26 S 3a 27 S 3a 3.83 .
26 S 3a 28 S 9b 3.82 .
26 S 3a 29 S 9b 3.82 .
26 S 3a 30 S 9b 3.82 .
26 S 3a 31 S 9b 6.30 .
26 S 3a 32 S 9b 7.38 .
26 S 3a 33 S 9b 7.40 .
26 S 3a 34 S 9b 3.87 .
26 S 3a 35 S 9b 3.87 .
26 S 3a 36 S 9b 3.87 .
27 S 3a 28 S 9b 3.85 .
27 S 3a 29 S 9b 3.85 .
27 S 3a 30 S 9b 3.85 .
27 S 3a 31 S 9b 7.36 .
27 S 3a 32 S 9b 6.28 .
27 S 3a 33 S 9b 7.38 .
27 S 3a 34 S 9b 3.86 .
27 S 3a 35 S 9b 3.86 .
27 S 3a 36 S 9b 3.86 .
28 S 9b 29 S 9b 3.81 .
28 S 9b 30 S 9b 3.81 .
28 S 9b 31 S 9b 9.68 .
28 S 9b 32 S 9b 9.69 .
28 S 9b 33 S 9b 9.70 .
28 S 9b 34 S 9b 7.38 .
28 S 9b 35 S 9b 7.36 .
28 S 9b 36 S 9b 6.31 .
29 S 9b 30 S 9b 3.81 .
29 S 9b 31 S 9b 9.68 .
29 S 9b 32 S 9b 9.69 .
29 S 9b 33 S 9b 9.70 .
29 S 9b 34 S 9b 6.31 .
29 S 9b 35 S 9b 7.38 .
29 S 9b 36 S 9b 7.36 .
30 S 9b 31 S 9b 9.68 .
30 S 9b 32 S 9b 9.69 .
30 S 9b 33 S 9b 9.70 .
30 S 9b 34 S 9b 7.36 .
30 S 9b 35 S 9b 6.31 .
30 S 9b 36 S 9b 7.38 .
31 S 9b 32 S 9b 3.83 .
31 S 9b 33 S 9b 3.83 .
31 S 9b 34 S 9b 3.82 .
31 S 9b 35 S 9b 3.82 .
31 S 9b 36 S 9b 3.82 .
32 S 9b 33 S 9b 3.83 .
32 S 9b 34 S 9b 3.82 .
32 S 9b 35 S 9b 3.82 .
32 S 9b 36 S 9b 3.82 .
33 S 9b 34 S 9b 3.85 .
33 S 9b 35 S 9b 3.85 .
33 S 9b 36 S 9b 3.85 .
34 S 9b 35 S 9b 3.81 .
34 S 9b 36 S 9b 3.81 .
35 S 9b 36 S 9b 3.81 .
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-1215640
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