Material:

FeCo16NiS16

ID:

MMD-3543

Explore database:

Compounds with the same formula: FeCo16NiS16 (1 entry found)
Compounds with the same elements: Fe-Co-Ni-S (2 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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

FeCo16NiS16

The number of formula units per unit cell

1

The total number of atoms per unit cell

34

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

6.9636

b (Å)

6.9636

c (Å)

9.8442

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

477.366

Density (g/cm3)

5.463

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-478.6 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: FeCo16NiS16

1 entry found

Compounds with the same elements: Fe-Co-Ni-S

2 entries found

Ternary compounds in Fe-Co-Ni system

No entries found

Ternary compounds in Fe-Co-S system

34 entries found

Ternary compounds in Fe-Ni-S system

5 entries found

Ternary compounds in Co-Ni-S system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 1b 0.000000 0.000000 0.500000 -0.00 . .
2 Co 8s 0.253077 0.000000 0.872601 0.00 . .
3 Co 8s 0.751681 0.500000 0.374759 -0.00 . .
4 Co 8s 0.500000 0.248319 0.625241 -0.00 . .
5 Co 8s 0.000000 0.746923 0.127399 0.00 . .
6 Co 8s 0.500000 0.751681 0.625241 -0.00 . .
7 Co 8s 0.000000 0.253077 0.127399 0.00 . .
8 Co 8s 0.746923 0.000000 0.872601 0.00 . .
9 Co 8s 0.248319 0.500000 0.374759 -0.00 . .
10 Co 8t 0.746923 0.000000 0.127399 0.00 . .
11 Co 8t 0.248319 0.500000 0.625241 -0.00 . .
12 Co 8t 0.500000 0.751681 0.374759 -0.00 . .
13 Co 8t 0.000000 0.253077 0.872601 0.00 . .
14 Co 8t 0.500000 0.248319 0.374759 -0.00 . .
15 Co 8t 0.000000 0.746923 0.872601 0.00 . .
16 Co 8t 0.253077 0.000000 0.127399 0.00 . .
17 Co 8t 0.751681 0.500000 0.625241 -0.00 . .
18 Ni 1c 0.500000 0.500000 0.000000 0.00 . .
19 S 2g 0.000000 0.000000 0.736145 -0.00 . .
20 S 2g 0.500000 0.500000 0.242627 0.00 . .
21 S 2h 0.763110 0.763110 0.500000 0.00 . .
22 S 2h 0.257339 0.257339 0.000000 0.00 . .
23 S 4k 0.763110 0.236890 0.500000 0.00 . .
24 S 4k 0.257339 0.742661 0.000000 0.00 . .
25 S 4k 0.000000 0.000000 0.263855 -0.00 . .
26 S 4k 0.500000 0.500000 0.757373 0.00 . .
27 S 4j 0.236890 0.236890 0.500000 0.00 . .
28 S 4j 0.742661 0.742661 0.000000 0.00 . .
29 S 4j 0.236890 0.763110 0.500000 0.00 . .
30 S 4j 0.742661 0.257339 0.000000 0.00 . .
31 S 4i 0.500000 0.000000 0.747687 0.00 . .
32 S 4i 0.000000 0.500000 0.252313 0.00 . .
33 S 4i 0.500000 0.000000 0.252313 0.00 . .
34 S 4i 0.000000 0.500000 0.747687 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 Fe 1b 2 Co 8s 4.07 .
1 Fe 1b 3 Co 8s 4.08 .
1 Fe 1b 4 Co 8s 4.08 .
1 Fe 1b 5 Co 8s 4.07 .
1 Fe 1b 6 Co 8s 4.08 .
1 Fe 1b 7 Co 8s 4.07 .
1 Fe 1b 8 Co 8s 4.07 .
1 Fe 1b 9 Co 8s 4.08 .
1 Fe 1b 10 Co 8t 4.07 .
1 Fe 1b 11 Co 8t 4.08 .
1 Fe 1b 12 Co 8t 4.08 .
1 Fe 1b 13 Co 8t 4.07 .
1 Fe 1b 14 Co 8t 4.08 .
1 Fe 1b 15 Co 8t 4.07 .
1 Fe 1b 16 Co 8t 4.07 .
1 Fe 1b 17 Co 8t 4.08 .
1 Fe 1b 18 Ni 1c 6.96 .
1 Fe 1b 19 S 2g 2.32 .
1 Fe 1b 20 S 2g 5.54 .
1 Fe 1b 21 S 2h 2.33 .
1 Fe 1b 22 S 2h 5.54 .
1 Fe 1b 23 S 4k 2.33 .
1 Fe 1b 24 S 4k 5.54 .
1 Fe 1b 25 S 4k 2.32 .
1 Fe 1b 26 S 4k 5.54 .
1 Fe 1b 27 S 4j 2.33 .
1 Fe 1b 28 S 4j 5.54 .
1 Fe 1b 29 S 4j 2.33 .
1 Fe 1b 30 S 4j 5.54 .
1 Fe 1b 31 S 4i 4.25 .
1 Fe 1b 32 S 4i 4.25 .
1 Fe 1b 33 S 4i 4.25 .
1 Fe 1b 34 S 4i 4.25 .
2 Co 8s 3 Co 8s 6.94 .
2 Co 8s 4 Co 8s 3.45 .
2 Co 8s 5 Co 8s 3.54 .
2 Co 8s 6 Co 8s 3.45 .
2 Co 8s 7 Co 8s 3.54 .
2 Co 8s 8 Co 8s 3.44 .
2 Co 8s 9 Co 8s 6.01 .
2 Co 8s 10 Co 8t 4.26 .
2 Co 8s 11 Co 8t 4.25 .
2 Co 8s 12 Co 8t 5.47 .
2 Co 8s 13 Co 8t 2.49 .
2 Co 8s 14 Co 8t 5.47 .
2 Co 8s 15 Co 8t 2.49 .
2 Co 8s 16 Co 8t 2.51 .
2 Co 8s 17 Co 8t 5.49 .
2 Co 8s 18 Ni 1c 4.08 .
2 Co 8s 19 S 2g 2.22 .
2 Co 8s 20 S 2g 5.32 .
2 Co 8s 21 S 2h 5.27 .
2 Co 8s 22 S 2h 2.19 .
2 Co 8s 23 S 4k 5.27 .
2 Co 8s 24 S 4k 2.19 .
2 Co 8s 25 S 4k 4.24 .
2 Co 8s 26 S 4k 4.05 .
2 Co 8s 27 S 4j 4.02 .
2 Co 8s 28 S 4j 4.05 .
2 Co 8s 29 S 4j 4.02 .
2 Co 8s 30 S 4j 4.05 .
2 Co 8s 31 S 4i 2.11 .
2 Co 8s 32 S 4i 5.40 .
2 Co 8s 33 S 4i 4.11 .
2 Co 8s 34 S 4i 4.09 .
3 Co 8s 4 Co 8s 3.50 .
3 Co 8s 5 Co 8s 3.45 .
3 Co 8s 6 Co 8s 3.50 .
3 Co 8s 7 Co 8s 3.45 .
3 Co 8s 8 Co 8s 6.01 .
3 Co 8s 9 Co 8s 3.46 .
3 Co 8s 10 Co 8t 4.25 .
3 Co 8s 11 Co 8t 4.25 .
3 Co 8s 12 Co 8t 2.48 .
3 Co 8s 13 Co 8t 5.47 .
3 Co 8s 14 Co 8t 2.48 .
3 Co 8s 15 Co 8t 5.47 .
3 Co 8s 16 Co 8t 5.49 .
3 Co 8s 17 Co 8t 2.47 .
3 Co 8s 18 Ni 1c 4.08 .
3 Co 8s 19 S 2g 5.27 .
3 Co 8s 20 S 2g 2.18 .
3 Co 8s 21 S 2h 2.21 .
3 Co 8s 22 S 2h 5.32 .
3 Co 8s 23 S 4k 2.21 .
3 Co 8s 24 S 4k 5.32 .
3 Co 8s 25 S 4k 4.04 .
3 Co 8s 26 S 4k 4.15 .
3 Co 8s 27 S 4j 4.04 .
3 Co 8s 28 S 4j 4.06 .
3 Co 8s 29 S 4j 4.04 .
3 Co 8s 30 S 4j 4.06 .
3 Co 8s 31 S 4i 5.35 .
3 Co 8s 32 S 4i 2.11 .
3 Co 8s 33 S 4i 4.08 .
3 Co 8s 34 S 4i 4.06 .
4 Co 8s 5 Co 8s 6.94 .
4 Co 8s 6 Co 8s 3.46 .
4 Co 8s 7 Co 8s 6.01 .
4 Co 8s 8 Co 8s 3.45 .
4 Co 8s 9 Co 8s 3.50 .
4 Co 8s 10 Co 8t 5.47 .
4 Co 8s 11 Co 8t 2.48 .
4 Co 8s 12 Co 8t 4.25 .
4 Co 8s 13 Co 8t 4.25 .
4 Co 8s 14 Co 8t 2.47 .
4 Co 8s 15 Co 8t 5.49 .
4 Co 8s 16 Co 8t 5.47 .
4 Co 8s 17 Co 8t 2.48 .
4 Co 8s 18 Ni 1c 4.08 .
4 Co 8s 19 S 2g 4.04 .
4 Co 8s 20 S 2g 4.15 .
4 Co 8s 21 S 2h 4.04 .
4 Co 8s 22 S 2h 4.06 .
4 Co 8s 23 S 4k 2.21 .
4 Co 8s 24 S 4k 5.32 .
4 Co 8s 25 S 4k 5.27 .
4 Co 8s 26 S 4k 2.18 .
4 Co 8s 27 S 4j 2.21 .
4 Co 8s 28 S 4j 5.32 .
4 Co 8s 29 S 4j 4.04 .
4 Co 8s 30 S 4j 4.06 .
4 Co 8s 31 S 4i 2.11 .
4 Co 8s 32 S 4i 5.35 .
4 Co 8s 33 S 4i 4.06 .
4 Co 8s 34 S 4i 4.08 .
5 Co 8s 6 Co 8s 6.01 .
5 Co 8s 7 Co 8s 3.44 .
5 Co 8s 8 Co 8s 3.54 .
5 Co 8s 9 Co 8s 3.45 .
5 Co 8s 10 Co 8t 2.49 .
5 Co 8s 11 Co 8t 5.47 .
5 Co 8s 12 Co 8t 4.25 .
5 Co 8s 13 Co 8t 4.26 .
5 Co 8s 14 Co 8t 5.49 .
5 Co 8s 15 Co 8t 2.51 .
5 Co 8s 16 Co 8t 2.49 .
5 Co 8s 17 Co 8t 5.47 .
5 Co 8s 18 Ni 1c 4.08 .
5 Co 8s 19 S 2g 4.24 .
5 Co 8s 20 S 2g 4.05 .
5 Co 8s 21 S 2h 4.02 .
5 Co 8s 22 S 2h 4.05 .
5 Co 8s 23 S 4k 5.27 .
5 Co 8s 24 S 4k 2.19 .
5 Co 8s 25 S 4k 2.22 .
5 Co 8s 26 S 4k 5.32 .
5 Co 8s 27 S 4j 5.27 .
5 Co 8s 28 S 4j 2.19 .
5 Co 8s 29 S 4j 4.02 .
5 Co 8s 30 S 4j 4.05 .
5 Co 8s 31 S 4i 5.40 .
5 Co 8s 32 S 4i 2.11 .
5 Co 8s 33 S 4i 4.09 .
5 Co 8s 34 S 4i 4.11 .
6 Co 8s 7 Co 8s 6.94 .
6 Co 8s 8 Co 8s 3.45 .
6 Co 8s 9 Co 8s 3.50 .
6 Co 8s 10 Co 8t 5.47 .
6 Co 8s 11 Co 8t 2.48 .
6 Co 8s 12 Co 8t 2.47 .
6 Co 8s 13 Co 8t 5.49 .
6 Co 8s 14 Co 8t 4.25 .
6 Co 8s 15 Co 8t 4.25 .
6 Co 8s 16 Co 8t 5.47 .
6 Co 8s 17 Co 8t 2.48 .
6 Co 8s 18 Ni 1c 4.08 .
6 Co 8s 19 S 2g 4.04 .
6 Co 8s 20 S 2g 4.15 .
6 Co 8s 21 S 2h 2.21 .
6 Co 8s 22 S 2h 5.32 .
6 Co 8s 23 S 4k 4.04 .
6 Co 8s 24 S 4k 4.06 .
6 Co 8s 25 S 4k 5.27 .
6 Co 8s 26 S 4k 2.18 .
6 Co 8s 27 S 4j 4.04 .
6 Co 8s 28 S 4j 4.06 .
6 Co 8s 29 S 4j 2.21 .
6 Co 8s 30 S 4j 5.32 .
6 Co 8s 31 S 4i 2.11 .
6 Co 8s 32 S 4i 5.35 .
6 Co 8s 33 S 4i 4.06 .
6 Co 8s 34 S 4i 4.08 .
7 Co 8s 8 Co 8s 3.54 .
7 Co 8s 9 Co 8s 3.45 .
7 Co 8s 10 Co 8t 2.49 .
7 Co 8s 11 Co 8t 5.47 .
7 Co 8s 12 Co 8t 5.49 .
7 Co 8s 13 Co 8t 2.51 .
7 Co 8s 14 Co 8t 4.25 .
7 Co 8s 15 Co 8t 4.26 .
7 Co 8s 16 Co 8t 2.49 .
7 Co 8s 17 Co 8t 5.47 .
7 Co 8s 18 Ni 1c 4.08 .
7 Co 8s 19 S 2g 4.24 .
7 Co 8s 20 S 2g 4.05 .
7 Co 8s 21 S 2h 5.27 .
7 Co 8s 22 S 2h 2.19 .
7 Co 8s 23 S 4k 4.02 .
7 Co 8s 24 S 4k 4.05 .
7 Co 8s 25 S 4k 2.22 .
7 Co 8s 26 S 4k 5.32 .
7 Co 8s 27 S 4j 4.02 .
7 Co 8s 28 S 4j 4.05 .
7 Co 8s 29 S 4j 5.27 .
7 Co 8s 30 S 4j 2.19 .
7 Co 8s 31 S 4i 5.40 .
7 Co 8s 32 S 4i 2.11 .
7 Co 8s 33 S 4i 4.09 .
7 Co 8s 34 S 4i 4.11 .
8 Co 8s 9 Co 8s 6.94 .
8 Co 8s 10 Co 8t 2.51 .
8 Co 8s 11 Co 8t 5.49 .
8 Co 8s 12 Co 8t 5.47 .
8 Co 8s 13 Co 8t 2.49 .
8 Co 8s 14 Co 8t 5.47 .
8 Co 8s 15 Co 8t 2.49 .
8 Co 8s 16 Co 8t 4.26 .
8 Co 8s 17 Co 8t 4.25 .
8 Co 8s 18 Ni 1c 4.08 .
8 Co 8s 19 S 2g 2.22 .
8 Co 8s 20 S 2g 5.32 .
8 Co 8s 21 S 2h 4.02 .
8 Co 8s 22 S 2h 4.05 .
8 Co 8s 23 S 4k 4.02 .
8 Co 8s 24 S 4k 4.05 .
8 Co 8s 25 S 4k 4.24 .
8 Co 8s 26 S 4k 4.05 .
8 Co 8s 27 S 4j 5.27 .
8 Co 8s 28 S 4j 2.19 .
8 Co 8s 29 S 4j 5.27 .
8 Co 8s 30 S 4j 2.19 .
8 Co 8s 31 S 4i 2.11 .
8 Co 8s 32 S 4i 5.40 .
8 Co 8s 33 S 4i 4.11 .
8 Co 8s 34 S 4i 4.09 .
9 Co 8s 10 Co 8t 5.49 .
9 Co 8s 11 Co 8t 2.47 .
9 Co 8s 12 Co 8t 2.48 .
9 Co 8s 13 Co 8t 5.47 .
9 Co 8s 14 Co 8t 2.48 .
9 Co 8s 15 Co 8t 5.47 .
9 Co 8s 16 Co 8t 4.25 .
9 Co 8s 17 Co 8t 4.25 .
9 Co 8s 18 Ni 1c 4.08 .
9 Co 8s 19 S 2g 5.27 .
9 Co 8s 20 S 2g 2.18 .
9 Co 8s 21 S 2h 4.04 .
9 Co 8s 22 S 2h 4.06 .
9 Co 8s 23 S 4k 4.04 .
9 Co 8s 24 S 4k 4.06 .
9 Co 8s 25 S 4k 4.04 .
9 Co 8s 26 S 4k 4.15 .
9 Co 8s 27 S 4j 2.21 .
9 Co 8s 28 S 4j 5.32 .
9 Co 8s 29 S 4j 2.21 .
9 Co 8s 30 S 4j 5.32 .
9 Co 8s 31 S 4i 5.35 .
9 Co 8s 32 S 4i 2.11 .
9 Co 8s 33 S 4i 4.08 .
9 Co 8s 34 S 4i 4.06 .
10 Co 8t 11 Co 8t 6.94 .
10 Co 8t 12 Co 8t 3.45 .
10 Co 8t 13 Co 8t 3.54 .
10 Co 8t 14 Co 8t 3.45 .
10 Co 8t 15 Co 8t 3.54 .
10 Co 8t 16 Co 8t 3.44 .
10 Co 8t 17 Co 8t 6.01 .
10 Co 8t 18 Ni 1c 4.08 .
10 Co 8t 19 S 2g 4.24 .
10 Co 8t 20 S 2g 4.05 .
10 Co 8t 21 S 2h 4.02 .
10 Co 8t 22 S 2h 4.05 .
10 Co 8t 23 S 4k 4.02 .
10 Co 8t 24 S 4k 4.05 .
10 Co 8t 25 S 4k 2.22 .
10 Co 8t 26 S 4k 5.32 .
10 Co 8t 27 S 4j 5.27 .
10 Co 8t 28 S 4j 2.19 .
10 Co 8t 29 S 4j 5.27 .
10 Co 8t 30 S 4j 2.19 .
10 Co 8t 31 S 4i 4.11 .
10 Co 8t 32 S 4i 4.09 .
10 Co 8t 33 S 4i 2.11 .
10 Co 8t 34 S 4i 5.40 .
11 Co 8t 12 Co 8t 3.50 .
11 Co 8t 13 Co 8t 3.45 .
11 Co 8t 14 Co 8t 3.50 .
11 Co 8t 15 Co 8t 3.45 .
11 Co 8t 16 Co 8t 6.01 .
11 Co 8t 17 Co 8t 3.46 .
11 Co 8t 18 Ni 1c 4.08 .
11 Co 8t 19 S 2g 4.04 .
11 Co 8t 20 S 2g 4.15 .
11 Co 8t 21 S 2h 4.04 .
11 Co 8t 22 S 2h 4.06 .
11 Co 8t 23 S 4k 4.04 .
11 Co 8t 24 S 4k 4.06 .
11 Co 8t 25 S 4k 5.27 .
11 Co 8t 26 S 4k 2.18 .
11 Co 8t 27 S 4j 2.21 .
11 Co 8t 28 S 4j 5.32 .
11 Co 8t 29 S 4j 2.21 .
11 Co 8t 30 S 4j 5.32 .
11 Co 8t 31 S 4i 4.08 .
11 Co 8t 32 S 4i 4.06 .
11 Co 8t 33 S 4i 5.35 .
11 Co 8t 34 S 4i 2.11 .
12 Co 8t 13 Co 8t 6.94 .
12 Co 8t 14 Co 8t 3.46 .
12 Co 8t 15 Co 8t 6.01 .
12 Co 8t 16 Co 8t 3.45 .
12 Co 8t 17 Co 8t 3.50 .
12 Co 8t 18 Ni 1c 4.08 .
12 Co 8t 19 S 2g 5.27 .
12 Co 8t 20 S 2g 2.18 .
12 Co 8t 21 S 2h 2.21 .
12 Co 8t 22 S 2h 5.32 .
12 Co 8t 23 S 4k 4.04 .
12 Co 8t 24 S 4k 4.06 .
12 Co 8t 25 S 4k 4.04 .
12 Co 8t 26 S 4k 4.15 .
12 Co 8t 27 S 4j 4.04 .
12 Co 8t 28 S 4j 4.06 .
12 Co 8t 29 S 4j 2.21 .
12 Co 8t 30 S 4j 5.32 .
12 Co 8t 31 S 4i 4.06 .
12 Co 8t 32 S 4i 4.08 .
12 Co 8t 33 S 4i 2.11 .
12 Co 8t 34 S 4i 5.35 .
13 Co 8t 14 Co 8t 6.01 .
13 Co 8t 15 Co 8t 3.44 .
13 Co 8t 16 Co 8t 3.54 .
13 Co 8t 17 Co 8t 3.45 .
13 Co 8t 18 Ni 1c 4.08 .
13 Co 8t 19 S 2g 2.22 .
13 Co 8t 20 S 2g 5.32 .
13 Co 8t 21 S 2h 5.27 .
13 Co 8t 22 S 2h 2.19 .
13 Co 8t 23 S 4k 4.02 .
13 Co 8t 24 S 4k 4.05 .
13 Co 8t 25 S 4k 4.24 .
13 Co 8t 26 S 4k 4.05 .
13 Co 8t 27 S 4j 4.02 .
13 Co 8t 28 S 4j 4.05 .
13 Co 8t 29 S 4j 5.27 .
13 Co 8t 30 S 4j 2.19 .
13 Co 8t 31 S 4i 4.09 .
13 Co 8t 32 S 4i 4.11 .
13 Co 8t 33 S 4i 5.40 .
13 Co 8t 34 S 4i 2.11 .
14 Co 8t 15 Co 8t 6.94 .
14 Co 8t 16 Co 8t 3.45 .
14 Co 8t 17 Co 8t 3.50 .
14 Co 8t 18 Ni 1c 4.08 .
14 Co 8t 19 S 2g 5.27 .
14 Co 8t 20 S 2g 2.18 .
14 Co 8t 21 S 2h 4.04 .
14 Co 8t 22 S 2h 4.06 .
14 Co 8t 23 S 4k 2.21 .
14 Co 8t 24 S 4k 5.32 .
14 Co 8t 25 S 4k 4.04 .
14 Co 8t 26 S 4k 4.15 .
14 Co 8t 27 S 4j 2.21 .
14 Co 8t 28 S 4j 5.32 .
14 Co 8t 29 S 4j 4.04 .
14 Co 8t 30 S 4j 4.06 .
14 Co 8t 31 S 4i 4.06 .
14 Co 8t 32 S 4i 4.08 .
14 Co 8t 33 S 4i 2.11 .
14 Co 8t 34 S 4i 5.35 .
15 Co 8t 16 Co 8t 3.54 .
15 Co 8t 17 Co 8t 3.45 .
15 Co 8t 18 Ni 1c 4.08 .
15 Co 8t 19 S 2g 2.22 .
15 Co 8t 20 S 2g 5.32 .
15 Co 8t 21 S 2h 4.02 .
15 Co 8t 22 S 2h 4.05 .
15 Co 8t 23 S 4k 5.27 .
15 Co 8t 24 S 4k 2.19 .
15 Co 8t 25 S 4k 4.24 .
15 Co 8t 26 S 4k 4.05 .
15 Co 8t 27 S 4j 5.27 .
15 Co 8t 28 S 4j 2.19 .
15 Co 8t 29 S 4j 4.02 .
15 Co 8t 30 S 4j 4.05 .
15 Co 8t 31 S 4i 4.09 .
15 Co 8t 32 S 4i 4.11 .
15 Co 8t 33 S 4i 5.40 .
15 Co 8t 34 S 4i 2.11 .
16 Co 8t 17 Co 8t 6.94 .
16 Co 8t 18 Ni 1c 4.08 .
16 Co 8t 19 S 2g 4.24 .
16 Co 8t 20 S 2g 4.05 .
16 Co 8t 21 S 2h 5.27 .
16 Co 8t 22 S 2h 2.19 .
16 Co 8t 23 S 4k 5.27 .
16 Co 8t 24 S 4k 2.19 .
16 Co 8t 25 S 4k 2.22 .
16 Co 8t 26 S 4k 5.32 .
16 Co 8t 27 S 4j 4.02 .
16 Co 8t 28 S 4j 4.05 .
16 Co 8t 29 S 4j 4.02 .
16 Co 8t 30 S 4j 4.05 .
16 Co 8t 31 S 4i 4.11 .
16 Co 8t 32 S 4i 4.09 .
16 Co 8t 33 S 4i 2.11 .
16 Co 8t 34 S 4i 5.40 .
17 Co 8t 18 Ni 1c 4.08 .
17 Co 8t 19 S 2g 4.04 .
17 Co 8t 20 S 2g 4.15 .
17 Co 8t 21 S 2h 2.21 .
17 Co 8t 22 S 2h 5.32 .
17 Co 8t 23 S 4k 2.21 .
17 Co 8t 24 S 4k 5.32 .
17 Co 8t 25 S 4k 5.27 .
17 Co 8t 26 S 4k 2.18 .
17 Co 8t 27 S 4j 4.04 .
17 Co 8t 28 S 4j 4.06 .
17 Co 8t 29 S 4j 4.04 .
17 Co 8t 30 S 4j 4.06 .
17 Co 8t 31 S 4i 4.08 .
17 Co 8t 32 S 4i 4.06 .
17 Co 8t 33 S 4i 5.35 .
17 Co 8t 34 S 4i 2.11 .
18 Ni 1c 19 S 2g 5.57 .
18 Ni 1c 20 S 2g 2.39 .
18 Ni 1c 21 S 2h 5.56 .
18 Ni 1c 22 S 2h 2.39 .
18 Ni 1c 23 S 4k 5.56 .
18 Ni 1c 24 S 4k 2.39 .
18 Ni 1c 25 S 4k 5.57 .
18 Ni 1c 26 S 4k 2.39 .
18 Ni 1c 27 S 4j 5.56 .
18 Ni 1c 28 S 4j 2.39 .
18 Ni 1c 29 S 4j 5.56 .
18 Ni 1c 30 S 4j 2.39 .
18 Ni 1c 31 S 4i 4.28 .
18 Ni 1c 32 S 4i 4.28 .
18 Ni 1c 33 S 4i 4.28 .
18 Ni 1c 34 S 4i 4.28 .
19 S 2g 20 S 2g 6.92 .
19 S 2g 21 S 2h 3.29 .
19 S 2g 22 S 2h 3.63 .
19 S 2g 23 S 4k 3.29 .
19 S 2g 24 S 4k 3.63 .
19 S 2g 25 S 4k 4.65 .
19 S 2g 26 S 4k 4.93 .
19 S 2g 27 S 4j 3.29 .
19 S 2g 28 S 4j 3.63 .
19 S 2g 29 S 4j 3.29 .
19 S 2g 30 S 4j 3.63 .
19 S 2g 31 S 4i 3.48 .
19 S 2g 32 S 4i 5.90 .
19 S 2g 33 S 4i 5.90 .
19 S 2g 34 S 4i 3.48 .
20 S 2g 21 S 2h 3.62 .
20 S 2g 22 S 2h 3.38 .
20 S 2g 23 S 4k 3.62 .
20 S 2g 24 S 4k 3.38 .
20 S 2g 25 S 4k 4.93 .
20 S 2g 26 S 4k 4.78 .
20 S 2g 27 S 4j 3.62 .
20 S 2g 28 S 4j 3.38 .
20 S 2g 29 S 4j 3.62 .
20 S 2g 30 S 4j 3.38 .
20 S 2g 31 S 4i 5.99 .
20 S 2g 32 S 4i 3.48 .
20 S 2g 33 S 4i 3.48 .
20 S 2g 34 S 4i 5.99 .
21 S 2h 22 S 2h 6.92 .
21 S 2h 23 S 4k 3.30 .
21 S 2h 24 S 4k 6.01 .
21 S 2h 25 S 4k 3.29 .
21 S 2h 26 S 4k 3.62 .
21 S 2h 27 S 4j 4.67 .
21 S 2h 28 S 4j 4.93 .
21 S 2h 29 S 4j 3.30 .
21 S 2h 30 S 4j 6.01 .
21 S 2h 31 S 4i 3.47 .
21 S 2h 32 S 4i 3.47 .
21 S 2h 33 S 4i 3.47 .
21 S 2h 34 S 4i 3.47 .
22 S 2h 23 S 4k 6.01 .
22 S 2h 24 S 4k 3.38 .
22 S 2h 25 S 4k 3.63 .
22 S 2h 26 S 4k 3.38 .
22 S 2h 27 S 4j 4.93 .
22 S 2h 28 S 4j 4.78 .
22 S 2h 29 S 4j 6.01 .
22 S 2h 30 S 4j 3.38 .
22 S 2h 31 S 4i 3.50 .
22 S 2h 32 S 4i 3.50 .
22 S 2h 33 S 4i 3.50 .
22 S 2h 34 S 4i 3.50 .
23 S 4k 24 S 4k 6.92 .
23 S 4k 25 S 4k 3.29 .
23 S 4k 26 S 4k 3.62 .
23 S 4k 27 S 4j 3.30 .
23 S 4k 28 S 4j 6.01 .
23 S 4k 29 S 4j 4.67 .
23 S 4k 30 S 4j 4.93 .
23 S 4k 31 S 4i 3.47 .
23 S 4k 32 S 4i 3.47 .
23 S 4k 33 S 4i 3.47 .
23 S 4k 34 S 4i 3.47 .
24 S 4k 25 S 4k 3.63 .
24 S 4k 26 S 4k 3.38 .
24 S 4k 27 S 4j 6.01 .
24 S 4k 28 S 4j 3.38 .
24 S 4k 29 S 4j 4.93 .
24 S 4k 30 S 4j 4.78 .
24 S 4k 31 S 4i 3.50 .
24 S 4k 32 S 4i 3.50 .
24 S 4k 33 S 4i 3.50 .
24 S 4k 34 S 4i 3.50 .
25 S 4k 26 S 4k 6.92 .
25 S 4k 27 S 4j 3.29 .
25 S 4k 28 S 4j 3.63 .
25 S 4k 29 S 4j 3.29 .
25 S 4k 30 S 4j 3.63 .
25 S 4k 31 S 4i 5.90 .
25 S 4k 32 S 4i 3.48 .
25 S 4k 33 S 4i 3.48 .
25 S 4k 34 S 4i 5.90 .
26 S 4k 27 S 4j 3.62 .
26 S 4k 28 S 4j 3.38 .
26 S 4k 29 S 4j 3.62 .
26 S 4k 30 S 4j 3.38 .
26 S 4k 31 S 4i 3.48 .
26 S 4k 32 S 4i 5.99 .
26 S 4k 33 S 4i 5.99 .
26 S 4k 34 S 4i 3.48 .
27 S 4j 28 S 4j 6.92 .
27 S 4j 29 S 4j 3.30 .
27 S 4j 30 S 4j 6.01 .
27 S 4j 31 S 4i 3.47 .
27 S 4j 32 S 4i 3.47 .
27 S 4j 33 S 4i 3.47 .
27 S 4j 34 S 4i 3.47 .
28 S 4j 29 S 4j 6.01 .
28 S 4j 30 S 4j 3.38 .
28 S 4j 31 S 4i 3.50 .
28 S 4j 32 S 4i 3.50 .
28 S 4j 33 S 4i 3.50 .
28 S 4j 34 S 4i 3.50 .
29 S 4j 30 S 4j 6.92 .
29 S 4j 31 S 4i 3.47 .
29 S 4j 32 S 4i 3.47 .
29 S 4j 33 S 4i 3.47 .
29 S 4j 34 S 4i 3.47 .
30 S 4j 31 S 4i 3.50 .
30 S 4j 32 S 4i 3.50 .
30 S 4j 33 S 4i 3.50 .
30 S 4j 34 S 4i 3.50 .
31 S 4i 32 S 4i 6.93 .
31 S 4i 33 S 4i 4.88 .
31 S 4i 34 S 4i 4.92 .
32 S 4i 33 S 4i 4.92 .
32 S 4i 34 S 4i 4.88 .
33 S 4i 34 S 4i 6.93 .
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-1225063
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