Material:

FeS2

ID:

MMD-1294

Explore database:

Compounds with the same formula: FeS2 (8 entries found)
Compounds with the same elements: Fe-S (45 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

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

FeS2

The number of formula units per unit cell

12

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.5140

b (Å)

6.5140

c (Å)

16.5271

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

607.332

Density (g/cm3)

3.936

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-283.7 meV/atom

Formation energy above hull

244.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeS2

8 entries found

Compounds with the same elements: Fe-S

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.86 μB/cell

Averaged magnetic moment

0.61 μB/atom

Magnetic polarization, Js = μ0Ms

0.42 T (= 334.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.45 MJ/m3 (= -1.69 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.79

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 3a 0.333333 0.666667 0.666667 1.57 . .
2 Fe 3a 0.000000 0.500000 0.500000 1.62 . .
3 Fe 3a 0.500000 0.500000 0.500000 1.62 . .
4 Fe 9d 0.500000 0.000000 0.500000 1.62 . .
5 Fe 9d 0.000000 0.000000 0.000000 1.57 . .
6 Fe 9d 0.666667 0.833333 0.833333 1.62 . .
7 Fe 9d 0.166667 0.833333 0.833333 1.62 . .
8 Fe 9d 0.166667 0.333333 0.833333 1.62 . .
9 Fe 9d 0.666667 0.333333 0.333333 1.57 . .
10 Fe 9d 0.333333 0.166667 0.166667 1.62 . .
11 Fe 9d 0.833333 0.166667 0.166667 1.62 . .
12 Fe 9d 0.833333 0.666667 0.166667 1.62 . .
13 S 18h 0.825112 0.650223 0.418841 0.04 . .
14 S 18h 0.825112 0.174888 0.418841 0.04 . .
15 S 18h 0.666667 0.333333 0.577079 0.05 . .
16 S 18h 0.349777 0.174888 0.418841 0.04 . .
17 S 18h 0.650223 0.825112 0.581159 0.04 . .
18 S 18h 0.333333 0.666667 0.422921 0.05 . .
19 S 18h 0.174888 0.825112 0.581159 0.04 . .
20 S 18h 0.174888 0.349777 0.581159 0.04 . .
21 S 18h 0.491778 0.983556 0.752175 0.04 . .
22 S 18h 0.491778 0.508222 0.752175 0.04 . .
23 S 18h 0.333333 0.666667 0.910412 0.05 . .
24 S 18h 0.016444 0.508222 0.752175 0.04 . .
25 S 18h 0.316890 0.158445 0.914492 0.04 . .
26 S 18h 0.000000 0.000000 0.756255 0.05 . .
27 S 18h 0.841555 0.158445 0.914492 0.04 . .
28 S 18h 0.841555 0.683110 0.914492 0.04 . .
29 S 18h 0.158445 0.316890 0.085508 0.04 . .
30 S 18h 0.158445 0.841555 0.085508 0.04 . .
31 S 6c 0.000000 0.000000 0.243745 0.05 . .
32 S 6c 0.683110 0.841555 0.085508 0.04 . .
33 S 6c 0.983556 0.491778 0.247825 0.04 . .
34 S 6c 0.666667 0.333333 0.089588 0.05 . .
35 S 6c 0.508222 0.491778 0.247825 0.04 . .
36 S 6c 0.508222 0.016444 0.247825 0.04 . .
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 Fe 3a 2 Fe 3a 3.34 .
1 Fe 3a 3 Fe 3a 3.34 .
1 Fe 3a 4 Fe 9d 3.34 .
1 Fe 3a 5 Fe 9d 6.67 .
1 Fe 3a 6 Fe 9d 3.34 .
1 Fe 3a 7 Fe 9d 3.34 .
1 Fe 3a 8 Fe 9d 3.34 .
1 Fe 3a 9 Fe 9d 6.67 .
1 Fe 3a 10 Fe 9d 8.88 .
1 Fe 3a 11 Fe 9d 8.88 .
1 Fe 3a 12 Fe 9d 8.88 .
1 Fe 3a 13 S 18h 5.23 .
1 Fe 3a 14 S 18h 5.23 .
1 Fe 3a 15 S 18h 4.04 .
1 Fe 3a 16 S 18h 5.23 .
1 Fe 3a 17 S 18h 2.28 .
1 Fe 3a 18 S 18h 4.03 .
1 Fe 3a 19 S 18h 2.28 .
1 Fe 3a 20 S 18h 2.28 .
1 Fe 3a 21 S 18h 2.28 .
1 Fe 3a 22 S 18h 2.28 .
1 Fe 3a 23 S 18h 4.03 .
1 Fe 3a 24 S 18h 2.28 .
1 Fe 3a 25 S 18h 5.23 .
1 Fe 3a 26 S 18h 4.04 .
1 Fe 3a 27 S 18h 5.23 .
1 Fe 3a 28 S 18h 5.23 .
1 Fe 3a 29 S 18h 7.20 .
1 Fe 3a 30 S 18h 7.20 .
1 Fe 3a 31 S 6c 7.94 .
1 Fe 3a 32 S 6c 7.20 .
1 Fe 3a 33 S 6c 7.20 .
1 Fe 3a 34 S 6c 7.94 .
1 Fe 3a 35 S 6c 7.20 .
1 Fe 3a 36 S 6c 7.20 .
2 Fe 3a 3 Fe 3a 3.26 .
2 Fe 3a 4 Fe 9d 3.26 .
2 Fe 3a 5 Fe 9d 8.88 .
2 Fe 3a 6 Fe 9d 6.67 .
2 Fe 3a 7 Fe 9d 5.82 .
2 Fe 3a 8 Fe 9d 5.82 .
2 Fe 3a 9 Fe 9d 3.34 .
2 Fe 3a 10 Fe 9d 6.67 .
2 Fe 3a 11 Fe 9d 5.82 .
2 Fe 3a 12 Fe 9d 5.82 .
2 Fe 3a 13 S 18h 2.27 .
2 Fe 3a 14 S 18h 2.27 .
2 Fe 3a 15 S 18h 2.27 .
2 Fe 3a 16 S 18h 3.91 .
2 Fe 3a 17 S 18h 3.91 .
2 Fe 3a 18 S 18h 2.27 .
2 Fe 3a 19 S 18h 2.27 .
2 Fe 3a 20 S 18h 2.27 .
2 Fe 3a 21 S 18h 5.24 .
2 Fe 3a 22 S 18h 5.24 .
2 Fe 3a 23 S 18h 7.04 .
2 Fe 3a 24 S 18h 4.17 .
2 Fe 3a 25 S 18h 7.79 .
2 Fe 3a 26 S 18h 5.34 .
2 Fe 3a 27 S 18h 7.12 .
2 Fe 3a 28 S 18h 7.12 .
2 Fe 3a 29 S 18h 7.12 .
2 Fe 3a 30 S 18h 7.12 .
2 Fe 3a 31 S 6c 5.34 .
2 Fe 3a 32 S 6c 7.79 .
2 Fe 3a 33 S 6c 4.17 .
2 Fe 3a 34 S 6c 7.04 .
2 Fe 3a 35 S 6c 5.24 .
2 Fe 3a 36 S 6c 5.24 .
3 Fe 3a 4 Fe 9d 3.26 .
3 Fe 3a 5 Fe 9d 8.88 .
3 Fe 3a 6 Fe 9d 5.82 .
3 Fe 3a 7 Fe 9d 6.67 .
3 Fe 3a 8 Fe 9d 5.82 .
3 Fe 3a 9 Fe 9d 3.34 .
3 Fe 3a 10 Fe 9d 5.82 .
3 Fe 3a 11 Fe 9d 6.67 .
3 Fe 3a 12 Fe 9d 5.82 .
3 Fe 3a 13 S 18h 2.27 .
3 Fe 3a 14 S 18h 3.91 .
3 Fe 3a 15 S 18h 2.27 .
3 Fe 3a 16 S 18h 2.27 .
3 Fe 3a 17 S 18h 2.27 .
3 Fe 3a 18 S 18h 2.27 .
3 Fe 3a 19 S 18h 3.91 .
3 Fe 3a 20 S 18h 2.27 .
3 Fe 3a 21 S 18h 5.24 .
3 Fe 3a 22 S 18h 4.17 .
3 Fe 3a 23 S 18h 7.04 .
3 Fe 3a 24 S 18h 5.24 .
3 Fe 3a 25 S 18h 7.12 .
3 Fe 3a 26 S 18h 5.34 .
3 Fe 3a 27 S 18h 7.79 .
3 Fe 3a 28 S 18h 7.12 .
3 Fe 3a 29 S 18h 7.12 .
3 Fe 3a 30 S 18h 7.79 .
3 Fe 3a 31 S 6c 5.34 .
3 Fe 3a 32 S 6c 7.12 .
3 Fe 3a 33 S 6c 5.24 .
3 Fe 3a 34 S 6c 7.04 .
3 Fe 3a 35 S 6c 4.17 .
3 Fe 3a 36 S 6c 5.24 .
4 Fe 9d 5 Fe 9d 8.88 .
4 Fe 9d 6 Fe 9d 5.82 .
4 Fe 9d 7 Fe 9d 5.82 .
4 Fe 9d 8 Fe 9d 6.67 .
4 Fe 9d 9 Fe 9d 3.34 .
4 Fe 9d 10 Fe 9d 5.82 .
4 Fe 9d 11 Fe 9d 5.82 .
4 Fe 9d 12 Fe 9d 6.67 .
4 Fe 9d 13 S 18h 3.91 .
4 Fe 9d 14 S 18h 2.27 .
4 Fe 9d 15 S 18h 2.27 .
4 Fe 9d 16 S 18h 2.27 .
4 Fe 9d 17 S 18h 2.27 .
4 Fe 9d 18 S 18h 2.27 .
4 Fe 9d 19 S 18h 2.27 .
4 Fe 9d 20 S 18h 3.91 .
4 Fe 9d 21 S 18h 4.17 .
4 Fe 9d 22 S 18h 5.24 .
4 Fe 9d 23 S 18h 7.04 .
4 Fe 9d 24 S 18h 5.24 .
4 Fe 9d 25 S 18h 7.12 .
4 Fe 9d 26 S 18h 5.34 .
4 Fe 9d 27 S 18h 7.12 .
4 Fe 9d 28 S 18h 7.79 .
4 Fe 9d 29 S 18h 7.79 .
4 Fe 9d 30 S 18h 7.12 .
4 Fe 9d 31 S 6c 5.34 .
4 Fe 9d 32 S 6c 7.12 .
4 Fe 9d 33 S 6c 5.24 .
4 Fe 9d 34 S 6c 7.04 .
4 Fe 9d 35 S 6c 5.24 .
4 Fe 9d 36 S 6c 4.17 .
5 Fe 9d 6 Fe 9d 3.34 .
5 Fe 9d 7 Fe 9d 3.34 .
5 Fe 9d 8 Fe 9d 3.34 .
5 Fe 9d 9 Fe 9d 6.67 .
5 Fe 9d 10 Fe 9d 3.34 .
5 Fe 9d 11 Fe 9d 3.34 .
5 Fe 9d 12 Fe 9d 3.34 .
5 Fe 9d 13 S 18h 7.20 .
5 Fe 9d 14 S 18h 7.20 .
5 Fe 9d 15 S 18h 7.94 .
5 Fe 9d 16 S 18h 7.20 .
5 Fe 9d 17 S 18h 7.20 .
5 Fe 9d 18 S 18h 7.94 .
5 Fe 9d 19 S 18h 7.20 .
5 Fe 9d 20 S 18h 7.20 .
5 Fe 9d 21 S 18h 5.23 .
5 Fe 9d 22 S 18h 5.23 .
5 Fe 9d 23 S 18h 4.04 .
5 Fe 9d 24 S 18h 5.23 .
5 Fe 9d 25 S 18h 2.28 .
5 Fe 9d 26 S 18h 4.03 .
5 Fe 9d 27 S 18h 2.28 .
5 Fe 9d 28 S 18h 2.28 .
5 Fe 9d 29 S 18h 2.28 .
5 Fe 9d 30 S 18h 2.28 .
5 Fe 9d 31 S 6c 4.03 .
5 Fe 9d 32 S 6c 2.28 .
5 Fe 9d 33 S 6c 5.23 .
5 Fe 9d 34 S 6c 4.04 .
5 Fe 9d 35 S 6c 5.23 .
5 Fe 9d 36 S 6c 5.23 .
6 Fe 9d 7 Fe 9d 3.26 .
6 Fe 9d 8 Fe 9d 3.26 .
6 Fe 9d 9 Fe 9d 8.88 .
6 Fe 9d 10 Fe 9d 6.67 .
6 Fe 9d 11 Fe 9d 5.82 .
6 Fe 9d 12 Fe 9d 5.82 .
6 Fe 9d 13 S 18h 7.12 .
6 Fe 9d 14 S 18h 7.12 .
6 Fe 9d 15 S 18h 5.34 .
6 Fe 9d 16 S 18h 7.79 .
6 Fe 9d 17 S 18h 4.17 .
6 Fe 9d 18 S 18h 7.04 .
6 Fe 9d 19 S 18h 5.24 .
6 Fe 9d 20 S 18h 5.24 .
6 Fe 9d 21 S 18h 2.27 .
6 Fe 9d 22 S 18h 2.27 .
6 Fe 9d 23 S 18h 2.27 .
6 Fe 9d 24 S 18h 3.91 .
6 Fe 9d 25 S 18h 3.91 .
6 Fe 9d 26 S 18h 2.27 .
6 Fe 9d 27 S 18h 2.27 .
6 Fe 9d 28 S 18h 2.27 .
6 Fe 9d 29 S 18h 5.24 .
6 Fe 9d 30 S 18h 5.24 .
6 Fe 9d 31 S 6c 7.04 .
6 Fe 9d 32 S 6c 4.17 .
6 Fe 9d 33 S 6c 7.79 .
6 Fe 9d 34 S 6c 5.34 .
6 Fe 9d 35 S 6c 7.12 .
6 Fe 9d 36 S 6c 7.12 .
7 Fe 9d 8 Fe 9d 3.26 .
7 Fe 9d 9 Fe 9d 8.88 .
7 Fe 9d 10 Fe 9d 5.82 .
7 Fe 9d 11 Fe 9d 6.67 .
7 Fe 9d 12 Fe 9d 5.82 .
7 Fe 9d 13 S 18h 7.12 .
7 Fe 9d 14 S 18h 7.79 .
7 Fe 9d 15 S 18h 5.34 .
7 Fe 9d 16 S 18h 7.12 .
7 Fe 9d 17 S 18h 5.24 .
7 Fe 9d 18 S 18h 7.04 .
7 Fe 9d 19 S 18h 4.17 .
7 Fe 9d 20 S 18h 5.24 .
7 Fe 9d 21 S 18h 2.27 .
7 Fe 9d 22 S 18h 3.91 .
7 Fe 9d 23 S 18h 2.27 .
7 Fe 9d 24 S 18h 2.27 .
7 Fe 9d 25 S 18h 2.27 .
7 Fe 9d 26 S 18h 2.27 .
7 Fe 9d 27 S 18h 3.91 .
7 Fe 9d 28 S 18h 2.27 .
7 Fe 9d 29 S 18h 5.24 .
7 Fe 9d 30 S 18h 4.17 .
7 Fe 9d 31 S 6c 7.04 .
7 Fe 9d 32 S 6c 5.24 .
7 Fe 9d 33 S 6c 7.12 .
7 Fe 9d 34 S 6c 5.34 .
7 Fe 9d 35 S 6c 7.79 .
7 Fe 9d 36 S 6c 7.12 .
8 Fe 9d 9 Fe 9d 8.88 .
8 Fe 9d 10 Fe 9d 5.82 .
8 Fe 9d 11 Fe 9d 5.82 .
8 Fe 9d 12 Fe 9d 6.67 .
8 Fe 9d 13 S 18h 7.79 .
8 Fe 9d 14 S 18h 7.12 .
8 Fe 9d 15 S 18h 5.34 .
8 Fe 9d 16 S 18h 7.12 .
8 Fe 9d 17 S 18h 5.24 .
8 Fe 9d 18 S 18h 7.04 .
8 Fe 9d 19 S 18h 5.24 .
8 Fe 9d 20 S 18h 4.17 .
8 Fe 9d 21 S 18h 3.91 .
8 Fe 9d 22 S 18h 2.27 .
8 Fe 9d 23 S 18h 2.27 .
8 Fe 9d 24 S 18h 2.27 .
8 Fe 9d 25 S 18h 2.27 .
8 Fe 9d 26 S 18h 2.27 .
8 Fe 9d 27 S 18h 2.27 .
8 Fe 9d 28 S 18h 3.91 .
8 Fe 9d 29 S 18h 4.17 .
8 Fe 9d 30 S 18h 5.24 .
8 Fe 9d 31 S 6c 7.04 .
8 Fe 9d 32 S 6c 5.24 .
8 Fe 9d 33 S 6c 7.12 .
8 Fe 9d 34 S 6c 5.34 .
8 Fe 9d 35 S 6c 7.12 .
8 Fe 9d 36 S 6c 7.79 .
9 Fe 9d 10 Fe 9d 3.34 .
9 Fe 9d 11 Fe 9d 3.34 .
9 Fe 9d 12 Fe 9d 3.34 .
9 Fe 9d 13 S 18h 2.28 .
9 Fe 9d 14 S 18h 2.28 .
9 Fe 9d 15 S 18h 4.03 .
9 Fe 9d 16 S 18h 2.28 .
9 Fe 9d 17 S 18h 5.23 .
9 Fe 9d 18 S 18h 4.04 .
9 Fe 9d 19 S 18h 5.23 .
9 Fe 9d 20 S 18h 5.23 .
9 Fe 9d 21 S 18h 7.20 .
9 Fe 9d 22 S 18h 7.20 .
9 Fe 9d 23 S 18h 7.94 .
9 Fe 9d 24 S 18h 7.20 .
9 Fe 9d 25 S 18h 7.20 .
9 Fe 9d 26 S 18h 7.94 .
9 Fe 9d 27 S 18h 7.20 .
9 Fe 9d 28 S 18h 7.20 .
9 Fe 9d 29 S 18h 5.23 .
9 Fe 9d 30 S 18h 5.23 .
9 Fe 9d 31 S 6c 4.04 .
9 Fe 9d 32 S 6c 5.23 .
9 Fe 9d 33 S 6c 2.28 .
9 Fe 9d 34 S 6c 4.03 .
9 Fe 9d 35 S 6c 2.28 .
9 Fe 9d 36 S 6c 2.28 .
10 Fe 9d 11 Fe 9d 3.26 .
10 Fe 9d 12 Fe 9d 3.26 .
10 Fe 9d 13 S 18h 5.24 .
10 Fe 9d 14 S 18h 5.24 .
10 Fe 9d 15 S 18h 7.04 .
10 Fe 9d 16 S 18h 4.17 .
10 Fe 9d 17 S 18h 7.79 .
10 Fe 9d 18 S 18h 5.34 .
10 Fe 9d 19 S 18h 7.12 .
10 Fe 9d 20 S 18h 7.12 .
10 Fe 9d 21 S 18h 7.12 .
10 Fe 9d 22 S 18h 7.12 .
10 Fe 9d 23 S 18h 5.34 .
10 Fe 9d 24 S 18h 7.79 .
10 Fe 9d 25 S 18h 4.17 .
10 Fe 9d 26 S 18h 7.04 .
10 Fe 9d 27 S 18h 5.24 .
10 Fe 9d 28 S 18h 5.24 .
10 Fe 9d 29 S 18h 2.27 .
10 Fe 9d 30 S 18h 2.27 .
10 Fe 9d 31 S 6c 2.27 .
10 Fe 9d 32 S 6c 3.91 .
10 Fe 9d 33 S 6c 3.91 .
10 Fe 9d 34 S 6c 2.27 .
10 Fe 9d 35 S 6c 2.27 .
10 Fe 9d 36 S 6c 2.27 .
11 Fe 9d 12 Fe 9d 3.26 .
11 Fe 9d 13 S 18h 5.24 .
11 Fe 9d 14 S 18h 4.17 .
11 Fe 9d 15 S 18h 7.04 .
11 Fe 9d 16 S 18h 5.24 .
11 Fe 9d 17 S 18h 7.12 .
11 Fe 9d 18 S 18h 5.34 .
11 Fe 9d 19 S 18h 7.79 .
11 Fe 9d 20 S 18h 7.12 .
11 Fe 9d 21 S 18h 7.12 .
11 Fe 9d 22 S 18h 7.79 .
11 Fe 9d 23 S 18h 5.34 .
11 Fe 9d 24 S 18h 7.12 .
11 Fe 9d 25 S 18h 5.24 .
11 Fe 9d 26 S 18h 7.04 .
11 Fe 9d 27 S 18h 4.17 .
11 Fe 9d 28 S 18h 5.24 .
11 Fe 9d 29 S 18h 2.27 .
11 Fe 9d 30 S 18h 3.91 .
11 Fe 9d 31 S 6c 2.27 .
11 Fe 9d 32 S 6c 2.27 .
11 Fe 9d 33 S 6c 2.27 .
11 Fe 9d 34 S 6c 2.27 .
11 Fe 9d 35 S 6c 3.91 .
11 Fe 9d 36 S 6c 2.27 .
12 Fe 9d 13 S 18h 4.17 .
12 Fe 9d 14 S 18h 5.24 .
12 Fe 9d 15 S 18h 7.04 .
12 Fe 9d 16 S 18h 5.24 .
12 Fe 9d 17 S 18h 7.12 .
12 Fe 9d 18 S 18h 5.34 .
12 Fe 9d 19 S 18h 7.12 .
12 Fe 9d 20 S 18h 7.79 .
12 Fe 9d 21 S 18h 7.79 .
12 Fe 9d 22 S 18h 7.12 .
12 Fe 9d 23 S 18h 5.34 .
12 Fe 9d 24 S 18h 7.12 .
12 Fe 9d 25 S 18h 5.24 .
12 Fe 9d 26 S 18h 7.04 .
12 Fe 9d 27 S 18h 5.24 .
12 Fe 9d 28 S 18h 4.17 .
12 Fe 9d 29 S 18h 3.91 .
12 Fe 9d 30 S 18h 2.27 .
12 Fe 9d 31 S 6c 2.27 .
12 Fe 9d 32 S 6c 2.27 .
12 Fe 9d 33 S 6c 2.27 .
12 Fe 9d 34 S 6c 2.27 .
12 Fe 9d 35 S 6c 2.27 .
12 Fe 9d 36 S 6c 3.91 .
13 S 18h 14 S 18h 3.10 .
13 S 18h 15 S 18h 3.17 .
13 S 18h 16 S 18h 3.10 .
13 S 18h 17 S 18h 3.33 .
13 S 18h 18 S 18h 3.26 .
13 S 18h 19 S 18h 3.33 .
13 S 18h 20 S 18h 4.55 .
13 S 18h 21 S 18h 6.67 .
13 S 18h 22 S 18h 5.82 .
13 S 18h 23 S 18h 8.75 .
13 S 18h 24 S 18h 5.82 .
13 S 18h 25 S 18h 8.82 .
13 S 18h 26 S 18h 5.92 .
13 S 18h 27 S 18h 8.82 .
13 S 18h 28 S 18h 8.19 .
13 S 18h 29 S 18h 6.67 .
13 S 18h 30 S 18h 5.82 .
13 S 18h 31 S 6c 3.50 .
13 S 18h 32 S 6c 5.82 .
13 S 18h 33 S 6c 3.34 .
13 S 18h 34 S 6c 5.73 .
13 S 18h 35 S 6c 3.34 .
13 S 18h 36 S 6c 4.56 .
14 S 18h 15 S 18h 3.17 .
14 S 18h 16 S 18h 3.10 .
14 S 18h 17 S 18h 3.33 .
14 S 18h 18 S 18h 3.26 .
14 S 18h 19 S 18h 4.55 .
14 S 18h 20 S 18h 3.33 .
14 S 18h 21 S 18h 5.82 .
14 S 18h 22 S 18h 6.67 .
14 S 18h 23 S 18h 8.75 .
14 S 18h 24 S 18h 5.82 .
14 S 18h 25 S 18h 8.82 .
14 S 18h 26 S 18h 5.92 .
14 S 18h 27 S 18h 8.19 .
14 S 18h 28 S 18h 8.82 .
14 S 18h 29 S 18h 5.82 .
14 S 18h 30 S 18h 6.67 .
14 S 18h 31 S 6c 3.50 .
14 S 18h 32 S 6c 5.82 .
14 S 18h 33 S 6c 3.34 .
14 S 18h 34 S 6c 5.73 .
14 S 18h 35 S 6c 4.56 .
14 S 18h 36 S 6c 3.34 .
15 S 18h 16 S 18h 3.17 .
15 S 18h 17 S 18h 3.26 .
15 S 18h 18 S 18h 4.54 .
15 S 18h 19 S 18h 3.26 .
15 S 18h 20 S 18h 3.26 .
15 S 18h 21 S 18h 3.50 .
15 S 18h 22 S 18h 3.50 .
15 S 18h 23 S 18h 6.67 .
15 S 18h 24 S 18h 3.50 .
15 S 18h 25 S 18h 5.92 .
15 S 18h 26 S 18h 4.79 .
15 S 18h 27 S 18h 5.92 .
15 S 18h 28 S 18h 5.92 .
15 S 18h 29 S 18h 8.75 .
15 S 18h 30 S 18h 8.75 .
15 S 18h 31 S 6c 6.67 .
15 S 18h 32 S 6c 8.75 .
15 S 18h 33 S 6c 5.73 .
15 S 18h 34 S 6c 8.06 .
15 S 18h 35 S 6c 5.73 .
15 S 18h 36 S 6c 5.73 .
16 S 18h 17 S 18h 4.55 .
16 S 18h 18 S 18h 3.26 .
16 S 18h 19 S 18h 3.33 .
16 S 18h 20 S 18h 3.33 .
16 S 18h 21 S 18h 5.82 .
16 S 18h 22 S 18h 5.82 .
16 S 18h 23 S 18h 8.75 .
16 S 18h 24 S 18h 6.67 .
16 S 18h 25 S 18h 8.19 .
16 S 18h 26 S 18h 5.92 .
16 S 18h 27 S 18h 8.82 .
16 S 18h 28 S 18h 8.82 .
16 S 18h 29 S 18h 5.82 .
16 S 18h 30 S 18h 5.82 .
16 S 18h 31 S 6c 3.50 .
16 S 18h 32 S 6c 6.67 .
16 S 18h 33 S 6c 4.56 .
16 S 18h 34 S 6c 5.73 .
16 S 18h 35 S 6c 3.34 .
16 S 18h 36 S 6c 3.34 .
17 S 18h 18 S 18h 3.17 .
17 S 18h 19 S 18h 3.10 .
17 S 18h 20 S 18h 3.10 .
17 S 18h 21 S 18h 3.34 .
17 S 18h 22 S 18h 3.34 .
17 S 18h 23 S 18h 5.73 .
17 S 18h 24 S 18h 4.56 .
17 S 18h 25 S 18h 6.67 .
17 S 18h 26 S 18h 3.50 .
17 S 18h 27 S 18h 5.82 .
17 S 18h 28 S 18h 5.82 .
17 S 18h 29 S 18h 8.82 .
17 S 18h 30 S 18h 8.82 .
17 S 18h 31 S 6c 5.92 .
17 S 18h 32 S 6c 8.19 .
17 S 18h 33 S 6c 6.67 .
17 S 18h 34 S 6c 8.75 .
17 S 18h 35 S 6c 5.82 .
17 S 18h 36 S 6c 5.82 .
18 S 18h 19 S 18h 3.17 .
18 S 18h 20 S 18h 3.17 .
18 S 18h 21 S 18h 5.73 .
18 S 18h 22 S 18h 5.73 .
18 S 18h 23 S 18h 8.06 .
18 S 18h 24 S 18h 5.73 .
18 S 18h 25 S 18h 8.75 .
18 S 18h 26 S 18h 6.67 .
18 S 18h 27 S 18h 8.75 .
18 S 18h 28 S 18h 8.75 .
18 S 18h 29 S 18h 5.92 .
18 S 18h 30 S 18h 5.92 .
18 S 18h 31 S 6c 4.79 .
18 S 18h 32 S 6c 5.92 .
18 S 18h 33 S 6c 3.50 .
18 S 18h 34 S 6c 6.67 .
18 S 18h 35 S 6c 3.50 .
18 S 18h 36 S 6c 3.50 .
19 S 18h 20 S 18h 3.10 .
19 S 18h 21 S 18h 3.34 .
19 S 18h 22 S 18h 4.56 .
19 S 18h 23 S 18h 5.73 .
19 S 18h 24 S 18h 3.34 .
19 S 18h 25 S 18h 5.82 .
19 S 18h 26 S 18h 3.50 .
19 S 18h 27 S 18h 6.67 .
19 S 18h 28 S 18h 5.82 .
19 S 18h 29 S 18h 8.82 .
19 S 18h 30 S 18h 8.19 .
19 S 18h 31 S 6c 5.92 .
19 S 18h 32 S 6c 8.82 .
19 S 18h 33 S 6c 5.82 .
19 S 18h 34 S 6c 8.75 .
19 S 18h 35 S 6c 6.67 .
19 S 18h 36 S 6c 5.82 .
20 S 18h 21 S 18h 4.56 .
20 S 18h 22 S 18h 3.34 .
20 S 18h 23 S 18h 5.73 .
20 S 18h 24 S 18h 3.34 .
20 S 18h 25 S 18h 5.82 .
20 S 18h 26 S 18h 3.50 .
20 S 18h 27 S 18h 5.82 .
20 S 18h 28 S 18h 6.67 .
20 S 18h 29 S 18h 8.19 .
20 S 18h 30 S 18h 8.82 .
20 S 18h 31 S 6c 5.92 .
20 S 18h 32 S 6c 8.82 .
20 S 18h 33 S 6c 5.82 .
20 S 18h 34 S 6c 8.75 .
20 S 18h 35 S 6c 5.82 .
20 S 18h 36 S 6c 6.67 .
21 S 18h 22 S 18h 3.10 .
21 S 18h 23 S 18h 3.17 .
21 S 18h 24 S 18h 3.10 .
21 S 18h 25 S 18h 3.33 .
21 S 18h 26 S 18h 3.26 .
21 S 18h 27 S 18h 3.33 .
21 S 18h 28 S 18h 4.55 .
21 S 18h 29 S 18h 6.67 .
21 S 18h 30 S 18h 5.82 .
21 S 18h 31 S 6c 8.75 .
21 S 18h 32 S 6c 5.82 .
21 S 18h 33 S 6c 8.82 .
21 S 18h 34 S 6c 5.92 .
21 S 18h 35 S 6c 8.82 .
21 S 18h 36 S 6c 8.19 .
22 S 18h 23 S 18h 3.17 .
22 S 18h 24 S 18h 3.10 .
22 S 18h 25 S 18h 3.33 .
22 S 18h 26 S 18h 3.26 .
22 S 18h 27 S 18h 4.55 .
22 S 18h 28 S 18h 3.33 .
22 S 18h 29 S 18h 5.82 .
22 S 18h 30 S 18h 6.67 .
22 S 18h 31 S 6c 8.75 .
22 S 18h 32 S 6c 5.82 .
22 S 18h 33 S 6c 8.82 .
22 S 18h 34 S 6c 5.92 .
22 S 18h 35 S 6c 8.19 .
22 S 18h 36 S 6c 8.82 .
23 S 18h 24 S 18h 3.17 .
23 S 18h 25 S 18h 3.26 .
23 S 18h 26 S 18h 4.54 .
23 S 18h 27 S 18h 3.26 .
23 S 18h 28 S 18h 3.26 .
23 S 18h 29 S 18h 3.50 .
23 S 18h 30 S 18h 3.50 .
23 S 18h 31 S 6c 6.67 .
23 S 18h 32 S 6c 3.50 .
23 S 18h 33 S 6c 5.92 .
23 S 18h 34 S 6c 4.79 .
23 S 18h 35 S 6c 5.92 .
23 S 18h 36 S 6c 5.92 .
24 S 18h 25 S 18h 4.55 .
24 S 18h 26 S 18h 3.26 .
24 S 18h 27 S 18h 3.33 .
24 S 18h 28 S 18h 3.33 .
24 S 18h 29 S 18h 5.82 .
24 S 18h 30 S 18h 5.82 .
24 S 18h 31 S 6c 8.75 .
24 S 18h 32 S 6c 6.67 .
24 S 18h 33 S 6c 8.19 .
24 S 18h 34 S 6c 5.92 .
24 S 18h 35 S 6c 8.82 .
24 S 18h 36 S 6c 8.82 .
25 S 18h 26 S 18h 3.17 .
25 S 18h 27 S 18h 3.10 .
25 S 18h 28 S 18h 3.10 .
25 S 18h 29 S 18h 3.34 .
25 S 18h 30 S 18h 3.34 .
25 S 18h 31 S 6c 5.73 .
25 S 18h 32 S 6c 4.56 .
25 S 18h 33 S 6c 6.67 .
25 S 18h 34 S 6c 3.50 .
25 S 18h 35 S 6c 5.82 .
25 S 18h 36 S 6c 5.82 .
26 S 18h 27 S 18h 3.17 .
26 S 18h 28 S 18h 3.17 .
26 S 18h 29 S 18h 5.73 .
26 S 18h 30 S 18h 5.73 .
26 S 18h 31 S 6c 8.06 .
26 S 18h 32 S 6c 5.73 .
26 S 18h 33 S 6c 8.75 .
26 S 18h 34 S 6c 6.67 .
26 S 18h 35 S 6c 8.75 .
26 S 18h 36 S 6c 8.75 .
27 S 18h 28 S 18h 3.10 .
27 S 18h 29 S 18h 3.34 .
27 S 18h 30 S 18h 4.56 .
27 S 18h 31 S 6c 5.73 .
27 S 18h 32 S 6c 3.34 .
27 S 18h 33 S 6c 5.82 .
27 S 18h 34 S 6c 3.50 .
27 S 18h 35 S 6c 6.67 .
27 S 18h 36 S 6c 5.82 .
28 S 18h 29 S 18h 4.56 .
28 S 18h 30 S 18h 3.34 .
28 S 18h 31 S 6c 5.73 .
28 S 18h 32 S 6c 3.34 .
28 S 18h 33 S 6c 5.82 .
28 S 18h 34 S 6c 3.50 .
28 S 18h 35 S 6c 5.82 .
28 S 18h 36 S 6c 6.67 .
29 S 18h 30 S 18h 3.10 .
29 S 18h 31 S 6c 3.17 .
29 S 18h 32 S 6c 3.10 .
29 S 18h 33 S 6c 3.33 .
29 S 18h 34 S 6c 3.26 .
29 S 18h 35 S 6c 3.33 .
29 S 18h 36 S 6c 4.55 .
30 S 18h 31 S 6c 3.17 .
30 S 18h 32 S 6c 3.10 .
30 S 18h 33 S 6c 3.33 .
30 S 18h 34 S 6c 3.26 .
30 S 18h 35 S 6c 4.55 .
30 S 18h 36 S 6c 3.33 .
31 S 6c 32 S 6c 3.17 .
31 S 6c 33 S 6c 3.26 .
31 S 6c 34 S 6c 4.54 .
31 S 6c 35 S 6c 3.26 .
31 S 6c 36 S 6c 3.26 .
32 S 6c 33 S 6c 4.55 .
32 S 6c 34 S 6c 3.26 .
32 S 6c 35 S 6c 3.33 .
32 S 6c 36 S 6c 3.33 .
33 S 6c 34 S 6c 3.17 .
33 S 6c 35 S 6c 3.10 .
33 S 6c 36 S 6c 3.10 .
34 S 6c 35 S 6c 3.17 .
34 S 6c 36 S 6c 3.17 .
35 S 6c 36 S 6c 3.10 .
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) = (12, 12, 4) 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: mvc-13558
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