Material:

FeNiS2

ID:

MMD-2629

Explore database:

Compounds with the same formula: FeNiS2 (2 entries found)
Compounds with the same elements: Fe-Ni-S (5 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

orthorhombic

Space group number

44

Hermann-Mauguin

Imm2

Hall

I 2 -2

Point group

mm2

Structure data:

Normalized formula

FeNiS2

The number of formula units per unit cell

8

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

7

Structure search

MP


Lattice parameters:

a (Å)

8.0199

b (Å)

11.4112

c (Å)

8.0423

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

736.011

Density (g/cm3)

3.225

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-171.4 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: FeNiS2

2 entries found

Compounds with the same elements: Fe-Ni-S

5 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in Ni-S system

25 entries found


Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

24.00 μB/cell

Averaged magnetic moment

0.75 μB/atom

Magnetic polarization, Js = μ0Ms

0.38 T (= 302.4 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 Fe 4d 0.500000 0.006717 0.250229 2.48 . .
2 Fe 4d 0.000000 0.506717 0.249771 2.48 . .
3 Fe 4d 0.155043 0.156623 0.000000 2.35 . .
4 Fe 4d 0.844957 0.156623 0.000000 2.35 . .
5 Fe 4c 0.000000 0.506717 0.750229 2.48 . .
6 Fe 4c 0.500000 0.006717 0.749771 2.48 . .
7 Fe 4c 0.655043 0.656623 0.500000 2.35 . .
8 Fe 4c 0.344957 0.656623 0.500000 2.35 . .
9 Ni 4d 0.500000 0.502196 0.328015 0.25 . .
10 Ni 4d 0.829058 0.832169 0.000000 0.20 . .
11 Ni 4d 0.170942 0.832169 0.000000 0.20 . .
12 Ni 4d 0.000000 0.002196 0.171985 0.25 . .
13 Ni 4c 0.000000 0.002196 0.828015 0.25 . .
14 Ni 4c 0.329058 0.332169 0.500000 0.20 . .
15 Ni 4c 0.670942 0.332169 0.500000 0.20 . .
16 Ni 4c 0.500000 0.502196 0.671985 0.25 . .
17 S 4d 0.500000 0.778260 0.357131 0.05 . .
18 S 4d 0.500000 0.228293 0.363894 0.03 . .
19 S 4d 0.724961 0.997871 0.139483 0.04 . .
20 S 4d 0.275039 0.997871 0.139483 0.04 . .
21 S 4d 0.000000 0.728293 0.136106 0.03 . .
22 S 4d 0.000000 0.278260 0.142869 0.05 . .
23 S 4d 0.775039 0.497871 0.360517 0.04 . .
24 S 4d 0.224961 0.497871 0.360517 0.04 . .
25 S 8e 0.000000 0.278260 0.857131 0.05 . .
26 S 8e 0.000000 0.728293 0.863894 0.03 . .
27 S 8e 0.224961 0.497871 0.639483 0.04 . .
28 S 8e 0.775039 0.497871 0.639483 0.04 . .
29 S 8e 0.500000 0.228293 0.636106 0.03 . .
30 S 8e 0.500000 0.778260 0.642869 0.05 . .
31 S 8e 0.275039 0.997871 0.860517 0.04 . .
32 S 8e 0.724961 0.997871 0.860517 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.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Fe 4d 2 Fe 4d 6.97 .
1 Fe 4d 3 Fe 4d 3.82 .
1 Fe 4d 4 Fe 4d 3.82 .
1 Fe 4d 5 Fe 4c 8.05 .
1 Fe 4d 6 Fe 4c 4.02 .
1 Fe 4d 7 Fe 4c 4.64 .
1 Fe 4d 8 Fe 4c 4.64 .
1 Fe 4d 9 Ni 4d 5.69 .
1 Fe 4d 10 Ni 4d 3.87 .
1 Fe 4d 11 Ni 4d 3.87 .
1 Fe 4d 12 Ni 4d 4.06 .
1 Fe 4d 13 Ni 4c 5.25 .
1 Fe 4d 14 Ni 4c 4.44 .
1 Fe 4d 15 Ni 4c 4.44 .
1 Fe 4d 16 Ni 4c 6.59 .
1 Fe 4d 17 S 4d 2.75 .
1 Fe 4d 18 S 4d 2.69 .
1 Fe 4d 19 S 4d 2.01 .
1 Fe 4d 20 S 4d 2.01 .
1 Fe 4d 21 S 4d 5.20 .
1 Fe 4d 22 S 4d 5.14 .
1 Fe 4d 23 S 4d 6.09 .
1 Fe 4d 24 S 4d 6.09 .
1 Fe 4d 25 S 8e 5.97 .
1 Fe 4d 26 S 8e 5.99 .
1 Fe 4d 27 S 8e 6.79 .
1 Fe 4d 28 S 8e 6.79 .
1 Fe 4d 29 S 8e 4.00 .
1 Fe 4d 30 S 8e 4.09 .
1 Fe 4d 31 S 8e 3.62 .
1 Fe 4d 32 S 8e 3.62 .
2 Fe 4d 3 Fe 4d 4.64 .
2 Fe 4d 4 Fe 4d 4.64 .
2 Fe 4d 5 Fe 4c 4.02 .
2 Fe 4d 6 Fe 4c 8.05 .
2 Fe 4d 7 Fe 4c 3.82 .
2 Fe 4d 8 Fe 4c 3.82 .
2 Fe 4d 9 Ni 4d 4.06 .
2 Fe 4d 10 Ni 4d 4.44 .
2 Fe 4d 11 Ni 4d 4.44 .
2 Fe 4d 12 Ni 4d 5.69 .
2 Fe 4d 13 Ni 4c 6.59 .
2 Fe 4d 14 Ni 4c 3.87 .
2 Fe 4d 15 Ni 4c 3.87 .
2 Fe 4d 16 Ni 4c 5.25 .
2 Fe 4d 17 S 4d 5.14 .
2 Fe 4d 18 S 4d 5.20 .
2 Fe 4d 19 S 4d 6.09 .
2 Fe 4d 20 S 4d 6.09 .
2 Fe 4d 21 S 4d 2.69 .
2 Fe 4d 22 S 4d 2.75 .
2 Fe 4d 23 S 4d 2.01 .
2 Fe 4d 24 S 4d 2.01 .
2 Fe 4d 25 S 8e 4.09 .
2 Fe 4d 26 S 8e 4.00 .
2 Fe 4d 27 S 8e 3.62 .
2 Fe 4d 28 S 8e 3.62 .
2 Fe 4d 29 S 8e 5.99 .
2 Fe 4d 30 S 8e 5.97 .
2 Fe 4d 31 S 8e 6.79 .
2 Fe 4d 32 S 8e 6.79 .
3 Fe 4d 4 Fe 4d 2.49 .
3 Fe 4d 5 Fe 4c 4.64 .
3 Fe 4d 6 Fe 4c 3.82 .
3 Fe 4d 7 Fe 4c 8.05 .
3 Fe 4d 8 Fe 4c 7.14 .
3 Fe 4d 9 Ni 4d 5.49 .
3 Fe 4d 10 Ni 4d 4.53 .
3 Fe 4d 11 Ni 4d 3.70 .
3 Fe 4d 12 Ni 4d 2.56 .
3 Fe 4d 13 Ni 4c 2.56 .
3 Fe 4d 14 Ni 4c 4.70 .
3 Fe 4d 15 Ni 4c 5.94 .
3 Fe 4d 16 Ni 4c 5.49 .
3 Fe 4d 17 S 4d 5.88 .
3 Fe 4d 18 S 4d 4.11 .
3 Fe 4d 19 S 4d 4.05 .
3 Fe 4d 20 S 4d 2.34 .
3 Fe 4d 21 S 4d 5.16 .
3 Fe 4d 22 S 4d 2.19 .
3 Fe 4d 23 S 4d 5.73 .
3 Fe 4d 24 S 4d 4.89 .
3 Fe 4d 25 S 8e 2.19 .
3 Fe 4d 26 S 8e 5.16 .
3 Fe 4d 27 S 8e 4.89 .
3 Fe 4d 28 S 8e 5.73 .
3 Fe 4d 29 S 8e 4.11 .
3 Fe 4d 30 S 8e 5.88 .
3 Fe 4d 31 S 8e 2.34 .
3 Fe 4d 32 S 8e 4.05 .
4 Fe 4d 5 Fe 4c 4.64 .
4 Fe 4d 6 Fe 4c 3.82 .
4 Fe 4d 7 Fe 4c 7.14 .
4 Fe 4d 8 Fe 4c 8.05 .
4 Fe 4d 9 Ni 4d 5.49 .
4 Fe 4d 10 Ni 4d 3.70 .
4 Fe 4d 11 Ni 4d 4.53 .
4 Fe 4d 12 Ni 4d 2.56 .
4 Fe 4d 13 Ni 4c 2.56 .
4 Fe 4d 14 Ni 4c 5.94 .
4 Fe 4d 15 Ni 4c 4.70 .
4 Fe 4d 16 Ni 4c 5.49 .
4 Fe 4d 17 S 4d 5.88 .
4 Fe 4d 18 S 4d 4.11 .
4 Fe 4d 19 S 4d 2.34 .
4 Fe 4d 20 S 4d 4.05 .
4 Fe 4d 21 S 4d 5.16 .
4 Fe 4d 22 S 4d 2.19 .
4 Fe 4d 23 S 4d 4.89 .
4 Fe 4d 24 S 4d 5.73 .
4 Fe 4d 25 S 8e 2.19 .
4 Fe 4d 26 S 8e 5.16 .
4 Fe 4d 27 S 8e 5.73 .
4 Fe 4d 28 S 8e 4.89 .
4 Fe 4d 29 S 8e 4.11 .
4 Fe 4d 30 S 8e 5.88 .
4 Fe 4d 31 S 8e 4.05 .
4 Fe 4d 32 S 8e 2.34 .
5 Fe 4c 6 Fe 4c 6.97 .
5 Fe 4c 7 Fe 4c 3.82 .
5 Fe 4c 8 Fe 4c 3.82 .
5 Fe 4c 9 Ni 4d 5.25 .
5 Fe 4c 10 Ni 4d 4.44 .
5 Fe 4c 11 Ni 4d 4.44 .
5 Fe 4c 12 Ni 4d 6.59 .
5 Fe 4c 13 Ni 4c 5.69 .
5 Fe 4c 14 Ni 4c 3.87 .
5 Fe 4c 15 Ni 4c 3.87 .
5 Fe 4c 16 Ni 4c 4.06 .
5 Fe 4c 17 S 4d 5.97 .
5 Fe 4c 18 S 4d 5.99 .
5 Fe 4c 19 S 4d 6.79 .
5 Fe 4c 20 S 4d 6.79 .
5 Fe 4c 21 S 4d 4.00 .
5 Fe 4c 22 S 4d 4.09 .
5 Fe 4c 23 S 4d 3.62 .
5 Fe 4c 24 S 4d 3.62 .
5 Fe 4c 25 S 8e 2.75 .
5 Fe 4c 26 S 8e 2.69 .
5 Fe 4c 27 S 8e 2.01 .
5 Fe 4c 28 S 8e 2.01 .
5 Fe 4c 29 S 8e 5.20 .
5 Fe 4c 30 S 8e 5.14 .
5 Fe 4c 31 S 8e 6.09 .
5 Fe 4c 32 S 8e 6.09 .
6 Fe 4c 7 Fe 4c 4.64 .
6 Fe 4c 8 Fe 4c 4.64 .
6 Fe 4c 9 Ni 4d 6.59 .
6 Fe 4c 10 Ni 4d 3.87 .
6 Fe 4c 11 Ni 4d 3.87 .
6 Fe 4c 12 Ni 4d 5.25 .
6 Fe 4c 13 Ni 4c 4.06 .
6 Fe 4c 14 Ni 4c 4.44 .
6 Fe 4c 15 Ni 4c 4.44 .
6 Fe 4c 16 Ni 4c 5.69 .
6 Fe 4c 17 S 4d 4.09 .
6 Fe 4c 18 S 4d 4.00 .
6 Fe 4c 19 S 4d 3.62 .
6 Fe 4c 20 S 4d 3.62 .
6 Fe 4c 21 S 4d 5.99 .
6 Fe 4c 22 S 4d 5.97 .
6 Fe 4c 23 S 4d 6.79 .
6 Fe 4c 24 S 4d 6.79 .
6 Fe 4c 25 S 8e 5.14 .
6 Fe 4c 26 S 8e 5.20 .
6 Fe 4c 27 S 8e 6.09 .
6 Fe 4c 28 S 8e 6.09 .
6 Fe 4c 29 S 8e 2.69 .
6 Fe 4c 30 S 8e 2.75 .
6 Fe 4c 31 S 8e 2.01 .
6 Fe 4c 32 S 8e 2.01 .
7 Fe 4c 8 Fe 4c 2.49 .
7 Fe 4c 9 Ni 4d 2.56 .
7 Fe 4c 10 Ni 4d 4.70 .
7 Fe 4c 11 Ni 4d 5.94 .
7 Fe 4c 12 Ni 4d 5.49 .
7 Fe 4c 13 Ni 4c 5.49 .
7 Fe 4c 14 Ni 4c 4.53 .
7 Fe 4c 15 Ni 4c 3.70 .
7 Fe 4c 16 Ni 4c 2.56 .
7 Fe 4c 17 S 4d 2.19 .
7 Fe 4c 18 S 4d 5.16 .
7 Fe 4c 19 S 4d 4.89 .
7 Fe 4c 20 S 4d 5.73 .
7 Fe 4c 21 S 4d 4.11 .
7 Fe 4c 22 S 4d 5.88 .
7 Fe 4c 23 S 4d 2.34 .
7 Fe 4c 24 S 4d 4.05 .
7 Fe 4c 25 S 8e 5.88 .
7 Fe 4c 26 S 8e 4.11 .
7 Fe 4c 27 S 8e 4.05 .
7 Fe 4c 28 S 8e 2.34 .
7 Fe 4c 29 S 8e 5.16 .
7 Fe 4c 30 S 8e 2.19 .
7 Fe 4c 31 S 8e 5.73 .
7 Fe 4c 32 S 8e 4.89 .
8 Fe 4c 9 Ni 4d 2.56 .
8 Fe 4c 10 Ni 4d 5.94 .
8 Fe 4c 11 Ni 4d 4.70 .
8 Fe 4c 12 Ni 4d 5.49 .
8 Fe 4c 13 Ni 4c 5.49 .
8 Fe 4c 14 Ni 4c 3.70 .
8 Fe 4c 15 Ni 4c 4.53 .
8 Fe 4c 16 Ni 4c 2.56 .
8 Fe 4c 17 S 4d 2.19 .
8 Fe 4c 18 S 4d 5.16 .
8 Fe 4c 19 S 4d 5.73 .
8 Fe 4c 20 S 4d 4.89 .
8 Fe 4c 21 S 4d 4.11 .
8 Fe 4c 22 S 4d 5.88 .
8 Fe 4c 23 S 4d 4.05 .
8 Fe 4c 24 S 4d 2.34 .
8 Fe 4c 25 S 8e 5.88 .
8 Fe 4c 26 S 8e 4.11 .
8 Fe 4c 27 S 8e 2.34 .
8 Fe 4c 28 S 8e 4.05 .
8 Fe 4c 29 S 8e 5.16 .
8 Fe 4c 30 S 8e 2.19 .
8 Fe 4c 31 S 8e 4.89 .
8 Fe 4c 32 S 8e 5.73 .
9 Ni 4d 10 Ni 4d 5.30 .
9 Ni 4d 11 Ni 4d 5.30 .
9 Ni 4d 12 Ni 4d 7.09 .
9 Ni 4d 13 Ni 4c 8.05 .
9 Ni 4d 14 Ni 4c 2.75 .
9 Ni 4d 15 Ni 4c 2.75 .
9 Ni 4d 16 Ni 4c 2.77 .
9 Ni 4d 17 S 4d 3.16 .
9 Ni 4d 18 S 4d 3.14 .
9 Ni 4d 19 S 4d 6.13 .
9 Ni 4d 20 S 4d 6.13 .
9 Ni 4d 21 S 4d 5.01 .
9 Ni 4d 22 S 4d 4.98 .
9 Ni 4d 23 S 4d 2.22 .
9 Ni 4d 24 S 4d 2.22 .
9 Ni 4d 25 S 8e 6.08 .
9 Ni 4d 26 S 8e 6.06 .
9 Ni 4d 27 S 8e 3.34 .
9 Ni 4d 28 S 8e 3.34 .
9 Ni 4d 29 S 8e 3.99 .
9 Ni 4d 30 S 8e 4.04 .
9 Ni 4d 31 S 8e 7.03 .
9 Ni 4d 32 S 8e 7.03 .
10 Ni 4d 11 Ni 4d 2.74 .
10 Ni 4d 12 Ni 4d 2.75 .
10 Ni 4d 13 Ni 4c 2.75 .
10 Ni 4d 14 Ni 4c 8.05 .
10 Ni 4d 15 Ni 4c 7.09 .
10 Ni 4d 16 Ni 4c 5.30 .
10 Ni 4d 17 S 4d 3.95 .
10 Ni 4d 18 S 4d 6.00 .
10 Ni 4d 19 S 4d 2.35 .
10 Ni 4d 20 S 4d 4.20 .
10 Ni 4d 21 S 4d 2.12 .
10 Ni 4d 22 S 4d 5.40 .
10 Ni 4d 23 S 4d 4.81 .
10 Ni 4d 24 S 4d 5.75 .
10 Ni 4d 25 S 8e 5.40 .
10 Ni 4d 26 S 8e 2.12 .
10 Ni 4d 27 S 8e 5.75 .
10 Ni 4d 28 S 8e 4.81 .
10 Ni 4d 29 S 8e 6.00 .
10 Ni 4d 30 S 8e 3.95 .
10 Ni 4d 31 S 8e 4.20 .
10 Ni 4d 32 S 8e 2.35 .
11 Ni 4d 12 Ni 4d 2.75 .
11 Ni 4d 13 Ni 4c 2.75 .
11 Ni 4d 14 Ni 4c 7.09 .
11 Ni 4d 15 Ni 4c 8.05 .
11 Ni 4d 16 Ni 4c 5.30 .
11 Ni 4d 17 S 4d 3.95 .
11 Ni 4d 18 S 4d 6.00 .
11 Ni 4d 19 S 4d 4.20 .
11 Ni 4d 20 S 4d 2.35 .
11 Ni 4d 21 S 4d 2.12 .
11 Ni 4d 22 S 4d 5.40 .
11 Ni 4d 23 S 4d 5.75 .
11 Ni 4d 24 S 4d 4.81 .
11 Ni 4d 25 S 8e 5.40 .
11 Ni 4d 26 S 8e 2.12 .
11 Ni 4d 27 S 8e 4.81 .
11 Ni 4d 28 S 8e 5.75 .
11 Ni 4d 29 S 8e 6.00 .
11 Ni 4d 30 S 8e 3.95 .
11 Ni 4d 31 S 8e 2.35 .
11 Ni 4d 32 S 8e 4.20 .
12 Ni 4d 13 Ni 4c 2.77 .
12 Ni 4d 14 Ni 4c 5.30 .
12 Ni 4d 15 Ni 4c 5.30 .
12 Ni 4d 16 Ni 4c 8.05 .
12 Ni 4d 17 S 4d 4.98 .
12 Ni 4d 18 S 4d 5.01 .
12 Ni 4d 19 S 4d 2.22 .
12 Ni 4d 20 S 4d 2.22 .
12 Ni 4d 21 S 4d 3.14 .
12 Ni 4d 22 S 4d 3.16 .
12 Ni 4d 23 S 4d 6.13 .
12 Ni 4d 24 S 4d 6.13 .
12 Ni 4d 25 S 8e 4.04 .
12 Ni 4d 26 S 8e 3.99 .
12 Ni 4d 27 S 8e 7.03 .
12 Ni 4d 28 S 8e 7.03 .
12 Ni 4d 29 S 8e 6.06 .
12 Ni 4d 30 S 8e 6.08 .
12 Ni 4d 31 S 8e 3.34 .
12 Ni 4d 32 S 8e 3.34 .
13 Ni 4c 14 Ni 4c 5.30 .
13 Ni 4c 15 Ni 4c 5.30 .
13 Ni 4c 16 Ni 4c 7.09 .
13 Ni 4c 17 S 4d 6.08 .
13 Ni 4c 18 S 4d 6.06 .
13 Ni 4c 19 S 4d 3.34 .
13 Ni 4c 20 S 4d 3.34 .
13 Ni 4c 21 S 4d 3.99 .
13 Ni 4c 22 S 4d 4.04 .
13 Ni 4c 23 S 4d 7.03 .
13 Ni 4c 24 S 4d 7.03 .
13 Ni 4c 25 S 8e 3.16 .
13 Ni 4c 26 S 8e 3.14 .
13 Ni 4c 27 S 8e 6.13 .
13 Ni 4c 28 S 8e 6.13 .
13 Ni 4c 29 S 8e 5.01 .
13 Ni 4c 30 S 8e 4.98 .
13 Ni 4c 31 S 8e 2.22 .
13 Ni 4c 32 S 8e 2.22 .
14 Ni 4c 15 Ni 4c 2.74 .
14 Ni 4c 16 Ni 4c 2.75 .
14 Ni 4c 17 S 4d 5.40 .
14 Ni 4c 18 S 4d 2.12 .
14 Ni 4c 19 S 4d 5.75 .
14 Ni 4c 20 S 4d 4.81 .
14 Ni 4c 21 S 4d 6.00 .
14 Ni 4c 22 S 4d 3.95 .
14 Ni 4c 23 S 4d 4.20 .
14 Ni 4c 24 S 4d 2.35 .
14 Ni 4c 25 S 8e 3.95 .
14 Ni 4c 26 S 8e 6.00 .
14 Ni 4c 27 S 8e 2.35 .
14 Ni 4c 28 S 8e 4.20 .
14 Ni 4c 29 S 8e 2.12 .
14 Ni 4c 30 S 8e 5.40 .
14 Ni 4c 31 S 8e 4.81 .
14 Ni 4c 32 S 8e 5.75 .
15 Ni 4c 16 Ni 4c 2.75 .
15 Ni 4c 17 S 4d 5.40 .
15 Ni 4c 18 S 4d 2.12 .
15 Ni 4c 19 S 4d 4.81 .
15 Ni 4c 20 S 4d 5.75 .
15 Ni 4c 21 S 4d 6.00 .
15 Ni 4c 22 S 4d 3.95 .
15 Ni 4c 23 S 4d 2.35 .
15 Ni 4c 24 S 4d 4.20 .
15 Ni 4c 25 S 8e 3.95 .
15 Ni 4c 26 S 8e 6.00 .
15 Ni 4c 27 S 8e 4.20 .
15 Ni 4c 28 S 8e 2.35 .
15 Ni 4c 29 S 8e 2.12 .
15 Ni 4c 30 S 8e 5.40 .
15 Ni 4c 31 S 8e 5.75 .
15 Ni 4c 32 S 8e 4.81 .
16 Ni 4c 17 S 4d 4.04 .
16 Ni 4c 18 S 4d 3.99 .
16 Ni 4c 19 S 4d 7.03 .
16 Ni 4c 20 S 4d 7.03 .
16 Ni 4c 21 S 4d 6.06 .
16 Ni 4c 22 S 4d 6.08 .
16 Ni 4c 23 S 4d 3.34 .
16 Ni 4c 24 S 4d 3.34 .
16 Ni 4c 25 S 8e 4.98 .
16 Ni 4c 26 S 8e 5.01 .
16 Ni 4c 27 S 8e 2.22 .
16 Ni 4c 28 S 8e 2.22 .
16 Ni 4c 29 S 8e 3.14 .
16 Ni 4c 30 S 8e 3.16 .
16 Ni 4c 31 S 8e 6.13 .
16 Ni 4c 32 S 8e 6.13 .
17 S 4d 18 S 4d 5.14 .
17 S 4d 19 S 4d 3.55 .
17 S 4d 20 S 4d 3.55 .
17 S 4d 21 S 4d 4.42 .
17 S 4d 22 S 4d 7.18 .
17 S 4d 23 S 4d 3.89 .
17 S 4d 24 S 4d 3.89 .
17 S 4d 25 S 8e 8.05 .
17 S 4d 26 S 8e 5.67 .
17 S 4d 27 S 8e 4.50 .
17 S 4d 28 S 8e 4.50 .
17 S 4d 29 S 8e 5.60 .
17 S 4d 30 S 8e 2.30 .
17 S 4d 31 S 8e 5.05 .
17 S 4d 32 S 8e 5.05 .
18 S 4d 19 S 4d 3.66 .
18 S 4d 20 S 4d 3.66 .
18 S 4d 21 S 4d 7.21 .
18 S 4d 22 S 4d 4.42 .
18 S 4d 23 S 4d 3.79 .
18 S 4d 24 S 4d 3.79 .
18 S 4d 25 S 8e 5.67 .
18 S 4d 26 S 8e 8.05 .
18 S 4d 27 S 8e 4.39 .
18 S 4d 28 S 8e 4.39 .
18 S 4d 29 S 8e 2.19 .
18 S 4d 30 S 8e 5.60 .
18 S 4d 31 S 8e 5.11 .
18 S 4d 32 S 8e 5.11 .
19 S 4d 20 S 4d 3.61 .
19 S 4d 21 S 4d 3.79 .
19 S 4d 22 S 4d 3.89 .
19 S 4d 23 S 4d 5.99 .
19 S 4d 24 S 4d 7.20 .
19 S 4d 25 S 8e 4.50 .
19 S 4d 26 S 8e 4.39 .
19 S 4d 27 S 8e 8.05 .
19 S 4d 28 S 8e 6.99 .
19 S 4d 29 S 8e 5.11 .
19 S 4d 30 S 8e 5.05 .
19 S 4d 31 S 8e 4.25 .
19 S 4d 32 S 8e 2.24 .
20 S 4d 21 S 4d 3.79 .
20 S 4d 22 S 4d 3.89 .
20 S 4d 23 S 4d 7.20 .
20 S 4d 24 S 4d 5.99 .
20 S 4d 25 S 8e 4.50 .
20 S 4d 26 S 8e 4.39 .
20 S 4d 27 S 8e 6.99 .
20 S 4d 28 S 8e 8.05 .
20 S 4d 29 S 8e 5.11 .
20 S 4d 30 S 8e 5.05 .
20 S 4d 31 S 8e 2.24 .
20 S 4d 32 S 8e 4.25 .
21 S 4d 22 S 4d 5.14 .
21 S 4d 23 S 4d 3.66 .
21 S 4d 24 S 4d 3.66 .
21 S 4d 25 S 8e 5.60 .
21 S 4d 26 S 8e 2.19 .
21 S 4d 27 S 8e 5.11 .
21 S 4d 28 S 8e 5.11 .
21 S 4d 29 S 8e 8.05 .
21 S 4d 30 S 8e 5.67 .
21 S 4d 31 S 8e 4.39 .
21 S 4d 32 S 8e 4.39 .
22 S 4d 23 S 4d 3.55 .
22 S 4d 24 S 4d 3.55 .
22 S 4d 25 S 8e 2.30 .
22 S 4d 26 S 8e 5.60 .
22 S 4d 27 S 8e 5.05 .
22 S 4d 28 S 8e 5.05 .
22 S 4d 29 S 8e 5.67 .
22 S 4d 30 S 8e 8.05 .
22 S 4d 31 S 8e 4.50 .
22 S 4d 32 S 8e 4.50 .
23 S 4d 24 S 4d 3.61 .
23 S 4d 25 S 8e 5.05 .
23 S 4d 26 S 8e 5.11 .
23 S 4d 27 S 8e 4.25 .
23 S 4d 28 S 8e 2.24 .
23 S 4d 29 S 8e 4.39 .
23 S 4d 30 S 8e 4.50 .
23 S 4d 31 S 8e 8.05 .
23 S 4d 32 S 8e 6.99 .
24 S 4d 25 S 8e 5.05 .
24 S 4d 26 S 8e 5.11 .
24 S 4d 27 S 8e 2.24 .
24 S 4d 28 S 8e 4.25 .
24 S 4d 29 S 8e 4.39 .
24 S 4d 30 S 8e 4.50 .
24 S 4d 31 S 8e 6.99 .
24 S 4d 32 S 8e 8.05 .
25 S 8e 26 S 8e 5.14 .
25 S 8e 27 S 8e 3.55 .
25 S 8e 28 S 8e 3.55 .
25 S 8e 29 S 8e 4.42 .
25 S 8e 30 S 8e 7.18 .
25 S 8e 31 S 8e 3.89 .
25 S 8e 32 S 8e 3.89 .
26 S 8e 27 S 8e 3.66 .
26 S 8e 28 S 8e 3.66 .
26 S 8e 29 S 8e 7.21 .
26 S 8e 30 S 8e 4.42 .
26 S 8e 31 S 8e 3.79 .
26 S 8e 32 S 8e 3.79 .
27 S 8e 28 S 8e 3.61 .
27 S 8e 29 S 8e 3.79 .
27 S 8e 30 S 8e 3.89 .
27 S 8e 31 S 8e 5.99 .
27 S 8e 32 S 8e 7.20 .
28 S 8e 29 S 8e 3.79 .
28 S 8e 30 S 8e 3.89 .
28 S 8e 31 S 8e 7.20 .
28 S 8e 32 S 8e 5.99 .
29 S 8e 30 S 8e 5.14 .
29 S 8e 31 S 8e 3.66 .
29 S 8e 32 S 8e 3.66 .
30 S 8e 31 S 8e 3.55 .
30 S 8e 32 S 8e 3.55 .
31 S 8e 32 S 8e 3.61 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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-1225090


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