Material:

Ni4As3S5

ID:

MMD-3263

Explore database:

Compounds with the same formula: Ni4As3S5 (1 entry found)
Compounds with the same elements: Ni-As-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

trigonal

Space group number

146

Hermann-Mauguin

R3

Hall

R 3

Point group

3

Structure data:

Normalized formula

Ni4As3S5

The number of formula units per unit cell

3

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

8.0814

b (Å)

8.0814

c (Å)

9.7206

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

549.788

Density (g/cm3)

5.617

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-294.6 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: Ni4As3S5

1 entry found

Compounds with the same elements: Ni-As-S

2 entries found

Binary compounds in Ni-As system

9 entries found

Binary compounds in Ni-S system

25 entries found

Binary compounds in As-S system

No 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 Ni 3a 0.000000 0.000000 0.993503 -0.00 . .
2 Ni 3a 0.998929 0.493078 0.002052 -0.00 . .
3 Ni 3a 0.840255 0.172518 0.668719 0.00 . .
4 Ni 9b 0.827482 0.667737 0.668719 0.00 . .
5 Ni 9b 0.666667 0.333333 0.326837 -0.00 . .
6 Ni 9b 0.665596 0.826411 0.335385 -0.00 . .
7 Ni 9b 0.506922 0.505851 0.002052 -0.00 . .
8 Ni 9b 0.494149 0.001071 0.002052 -0.00 . .
9 Ni 9b 0.333333 0.666667 0.660170 -0.00 . .
10 Ni 9b 0.332263 0.159745 0.668719 0.00 . .
11 Ni 9b 0.173589 0.839185 0.335385 -0.00 . .
12 Ni 9b 0.160815 0.334404 0.335385 -0.00 . .
13 As 9b 0.252934 0.244342 0.126966 0.00 . .
14 As 9b 0.088991 0.675259 0.793633 0.00 . .
15 As 9b 0.324741 0.413732 0.793633 0.00 . .
16 As 9b 0.919601 0.577675 0.460299 0.00 . .
17 As 9b 0.755658 0.008592 0.126966 0.00 . .
18 As 9b 0.991408 0.747066 0.126966 0.00 . .
19 As 9b 0.586268 0.911009 0.793633 0.00 . .
20 As 9b 0.422325 0.341926 0.460299 0.00 . .
21 As 9b 0.658074 0.080399 0.460299 0.00 . .
22 S 3a 0.333333 0.666667 0.061628 0.00 . .
23 S 3a 0.078277 0.424012 0.538510 -0.00 . .
24 S 3a 0.242655 0.987599 0.871843 -0.00 . .
25 S 9b 0.012401 0.255056 0.871843 -0.00 . .
26 S 9b 0.000000 0.000000 0.608952 0.00 . .
27 S 9b 0.000000 0.000000 0.394962 0.00 . .
28 S 9b 0.744944 0.757345 0.871843 -0.00 . .
29 S 9b 0.909322 0.320932 0.205176 -0.00 . .
30 S 9b 0.679068 0.588389 0.205176 -0.00 . .
31 S 9b 0.666667 0.333333 0.942285 0.00 . .
32 S 9b 0.666667 0.333333 0.728295 0.00 . .
33 S 9b 0.411611 0.090678 0.205176 -0.00 . .
34 S 3a 0.575988 0.654266 0.538510 -0.00 . .
35 S 3a 0.345734 0.921723 0.538510 -0.00 . .
36 S 3a 0.333333 0.666667 0.275618 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 Ni 3a 2 Ni 3a 3.99 .
1 Ni 3a 3 Ni 3a 3.92 .
1 Ni 3a 4 Ni 9b 3.92 .
1 Ni 3a 5 Ni 9b 5.68 .
1 Ni 3a 6 Ni 9b 4.07 .
1 Ni 3a 7 Ni 9b 3.99 .
1 Ni 3a 8 Ni 9b 3.99 .
1 Ni 3a 9 Ni 9b 5.68 .
1 Ni 3a 10 Ni 9b 3.92 .
1 Ni 3a 11 Ni 9b 4.07 .
1 Ni 3a 12 Ni 9b 4.07 .
1 Ni 3a 13 As 9b 2.39 .
1 Ni 3a 14 As 9b 3.61 .
1 Ni 3a 15 As 9b 3.61 .
1 Ni 3a 16 As 9b 5.52 .
1 Ni 3a 17 As 9b 2.39 .
1 Ni 3a 18 As 9b 2.39 .
1 Ni 3a 19 As 9b 3.61 .
1 Ni 3a 20 As 9b 5.52 .
1 Ni 3a 21 As 9b 5.52 .
1 Ni 3a 22 S 3a 4.71 .
1 Ni 3a 23 S 3a 5.43 .
1 Ni 3a 24 S 3a 2.33 .
1 Ni 3a 25 S 9b 2.33 .
1 Ni 3a 26 S 9b 3.74 .
1 Ni 3a 27 S 9b 3.90 .
1 Ni 3a 28 S 9b 2.33 .
1 Ni 3a 29 S 9b 3.66 .
1 Ni 3a 30 S 9b 3.66 .
1 Ni 3a 31 S 9b 4.69 .
1 Ni 3a 32 S 9b 5.33 .
1 Ni 3a 33 S 9b 3.66 .
1 Ni 3a 34 S 3a 5.43 .
1 Ni 3a 35 S 3a 5.43 .
1 Ni 3a 36 S 3a 5.41 .
2 Ni 3a 3 Ni 3a 3.94 .
2 Ni 3a 4 Ni 9b 4.05 .
2 Ni 3a 5 Ni 9b 3.92 .
2 Ni 3a 6 Ni 9b 5.68 .
2 Ni 3a 7 Ni 9b 4.03 .
2 Ni 3a 8 Ni 9b 4.03 .
2 Ni 3a 9 Ni 9b 4.07 .
2 Ni 3a 10 Ni 9b 5.68 .
2 Ni 3a 11 Ni 9b 4.05 .
2 Ni 3a 12 Ni 9b 3.94 .
2 Ni 3a 13 As 9b 3.72 .
2 Ni 3a 14 As 9b 2.39 .
2 Ni 3a 15 As 9b 3.62 .
2 Ni 3a 16 As 9b 4.60 .
2 Ni 3a 17 As 9b 3.60 .
2 Ni 3a 18 As 9b 2.41 .
2 Ni 3a 19 As 9b 4.65 .
2 Ni 3a 20 As 9b 6.10 .
2 Ni 3a 21 As 9b 5.42 .
2 Ni 3a 22 S 3a 2.41 .
2 Ni 3a 23 S 3a 4.62 .
2 Ni 3a 24 S 3a 3.69 .
2 Ni 3a 25 S 9b 2.35 .
2 Ni 3a 26 S 9b 5.52 .
2 Ni 3a 27 S 9b 5.52 .
2 Ni 3a 28 S 9b 3.84 .
2 Ni 3a 29 S 9b 2.31 .
2 Ni 3a 30 S 9b 3.63 .
2 Ni 3a 31 S 9b 2.40 .
2 Ni 3a 32 S 9b 3.53 .
2 Ni 3a 33 S 9b 4.64 .
2 Ni 3a 34 S 3a 6.14 .
2 Ni 3a 35 S 3a 5.52 .
2 Ni 3a 36 S 3a 3.54 .
3 Ni 3a 4 Ni 9b 4.03 .
3 Ni 3a 5 Ni 9b 4.07 .
3 Ni 3a 6 Ni 9b 4.05 .
3 Ni 3a 7 Ni 9b 5.68 .
3 Ni 3a 8 Ni 9b 4.05 .
3 Ni 3a 9 Ni 9b 3.99 .
3 Ni 3a 10 Ni 9b 4.03 .
3 Ni 3a 11 Ni 9b 5.68 .
3 Ni 3a 12 Ni 9b 3.94 .
3 Ni 3a 13 As 9b 5.42 .
3 Ni 3a 14 As 9b 3.72 .
3 Ni 3a 15 As 9b 3.60 .
3 Ni 3a 16 As 9b 3.62 .
3 Ni 3a 17 As 9b 4.60 .
3 Ni 3a 18 As 9b 6.10 .
3 Ni 3a 19 As 9b 2.41 .
3 Ni 3a 20 As 9b 4.65 .
3 Ni 3a 21 As 9b 2.39 .
3 Ni 3a 22 S 3a 5.52 .
3 Ni 3a 23 S 3a 2.35 .
3 Ni 3a 24 S 3a 4.64 .
3 Ni 3a 25 S 9b 2.31 .
3 Ni 3a 26 S 9b 2.40 .
3 Ni 3a 27 S 9b 3.53 .
3 Ni 3a 28 S 9b 3.63 .
3 Ni 3a 29 S 9b 4.62 .
3 Ni 3a 30 S 9b 6.14 .
3 Ni 3a 31 S 9b 3.54 .
3 Ni 3a 32 S 9b 2.41 .
3 Ni 3a 33 S 9b 5.52 .
3 Ni 3a 34 S 3a 3.84 .
3 Ni 3a 35 S 3a 3.69 .
3 Ni 3a 36 S 3a 5.52 .
4 Ni 9b 5 Ni 9b 4.07 .
4 Ni 9b 6 Ni 9b 3.94 .
4 Ni 9b 7 Ni 9b 3.94 .
4 Ni 9b 8 Ni 9b 5.68 .
4 Ni 9b 9 Ni 9b 3.99 .
4 Ni 9b 10 Ni 9b 4.03 .
4 Ni 9b 11 Ni 9b 4.05 .
4 Ni 9b 12 Ni 9b 5.68 .
4 Ni 9b 13 As 9b 6.10 .
4 Ni 9b 14 As 9b 2.41 .
4 Ni 9b 15 As 9b 3.72 .
4 Ni 9b 16 As 9b 2.39 .
4 Ni 9b 17 As 9b 5.42 .
4 Ni 9b 18 As 9b 4.60 .
4 Ni 9b 19 As 9b 3.60 .
4 Ni 9b 20 As 9b 3.62 .
4 Ni 9b 21 As 9b 4.65 .
4 Ni 9b 22 S 3a 5.52 .
4 Ni 9b 23 S 3a 3.69 .
4 Ni 9b 24 S 3a 3.63 .
4 Ni 9b 25 S 9b 4.64 .
4 Ni 9b 26 S 9b 2.40 .
4 Ni 9b 27 S 9b 3.53 .
4 Ni 9b 28 S 9b 2.31 .
4 Ni 9b 29 S 9b 5.52 .
4 Ni 9b 30 S 9b 4.62 .
4 Ni 9b 31 S 9b 3.54 .
4 Ni 9b 32 S 9b 2.41 .
4 Ni 9b 33 S 9b 6.14 .
4 Ni 9b 34 S 3a 2.35 .
4 Ni 9b 35 S 3a 3.84 .
4 Ni 9b 36 S 3a 5.52 .
5 Ni 9b 6 Ni 9b 3.99 .
5 Ni 9b 7 Ni 9b 3.92 .
5 Ni 9b 8 Ni 9b 3.92 .
5 Ni 9b 9 Ni 9b 5.68 .
5 Ni 9b 10 Ni 9b 4.07 .
5 Ni 9b 11 Ni 9b 3.99 .
5 Ni 9b 12 Ni 9b 3.99 .
5 Ni 9b 13 As 9b 3.61 .
5 Ni 9b 14 As 9b 5.52 .
5 Ni 9b 15 As 9b 5.52 .
5 Ni 9b 16 As 9b 2.39 .
5 Ni 9b 17 As 9b 3.61 .
5 Ni 9b 18 As 9b 3.61 .
5 Ni 9b 19 As 9b 5.52 .
5 Ni 9b 20 As 9b 2.39 .
5 Ni 9b 21 As 9b 2.39 .
5 Ni 9b 22 S 3a 5.33 .
5 Ni 9b 23 S 3a 3.66 .
5 Ni 9b 24 S 3a 5.43 .
5 Ni 9b 25 S 9b 5.43 .
5 Ni 9b 26 S 9b 5.41 .
5 Ni 9b 27 S 9b 4.71 .
5 Ni 9b 28 S 9b 5.43 .
5 Ni 9b 29 S 9b 2.33 .
5 Ni 9b 30 S 9b 2.33 .
5 Ni 9b 31 S 9b 3.74 .
5 Ni 9b 32 S 9b 3.90 .
5 Ni 9b 33 S 9b 2.33 .
5 Ni 9b 34 S 3a 3.66 .
5 Ni 9b 35 S 3a 3.66 .
5 Ni 9b 36 S 3a 4.69 .
6 Ni 9b 7 Ni 9b 3.94 .
6 Ni 9b 8 Ni 9b 4.05 .
6 Ni 9b 9 Ni 9b 3.92 .
6 Ni 9b 10 Ni 9b 5.68 .
6 Ni 9b 11 Ni 9b 4.03 .
6 Ni 9b 12 Ni 9b 4.03 .
6 Ni 9b 13 As 9b 4.65 .
6 Ni 9b 14 As 9b 6.10 .
6 Ni 9b 15 As 9b 5.42 .
6 Ni 9b 16 As 9b 3.72 .
6 Ni 9b 17 As 9b 2.39 .
6 Ni 9b 18 As 9b 3.62 .
6 Ni 9b 19 As 9b 4.60 .
6 Ni 9b 20 As 9b 3.60 .
6 Ni 9b 21 As 9b 2.41 .
6 Ni 9b 22 S 3a 3.53 .
6 Ni 9b 23 S 3a 4.64 .
6 Ni 9b 24 S 3a 6.14 .
6 Ni 9b 25 S 9b 5.52 .
6 Ni 9b 26 S 9b 3.54 .
6 Ni 9b 27 S 9b 2.41 .
6 Ni 9b 28 S 9b 4.62 .
6 Ni 9b 29 S 9b 3.69 .
6 Ni 9b 30 S 9b 2.35 .
6 Ni 9b 31 S 9b 5.52 .
6 Ni 9b 32 S 9b 5.52 .
6 Ni 9b 33 S 9b 3.84 .
6 Ni 9b 34 S 3a 2.31 .
6 Ni 9b 35 S 3a 3.63 .
6 Ni 9b 36 S 3a 2.40 .
7 Ni 9b 8 Ni 9b 4.03 .
7 Ni 9b 9 Ni 9b 4.07 .
7 Ni 9b 10 Ni 9b 4.05 .
7 Ni 9b 11 Ni 9b 5.68 .
7 Ni 9b 12 Ni 9b 4.05 .
7 Ni 9b 13 As 9b 2.41 .
7 Ni 9b 14 As 9b 4.65 .
7 Ni 9b 15 As 9b 2.39 .
7 Ni 9b 16 As 9b 5.42 .
7 Ni 9b 17 As 9b 3.72 .
7 Ni 9b 18 As 9b 3.60 .
7 Ni 9b 19 As 9b 3.62 .
7 Ni 9b 20 As 9b 4.60 .
7 Ni 9b 21 As 9b 6.10 .
7 Ni 9b 22 S 3a 2.41 .
7 Ni 9b 23 S 3a 5.52 .
7 Ni 9b 24 S 3a 3.84 .
7 Ni 9b 25 S 9b 3.69 .
7 Ni 9b 26 S 9b 5.52 .
7 Ni 9b 27 S 9b 5.52 .
7 Ni 9b 28 S 9b 2.35 .
7 Ni 9b 29 S 9b 4.64 .
7 Ni 9b 30 S 9b 2.31 .
7 Ni 9b 31 S 9b 2.40 .
7 Ni 9b 32 S 9b 3.53 .
7 Ni 9b 33 S 9b 3.63 .
7 Ni 9b 34 S 3a 4.62 .
7 Ni 9b 35 S 3a 6.14 .
7 Ni 9b 36 S 3a 3.54 .
8 Ni 9b 9 Ni 9b 4.07 .
8 Ni 9b 10 Ni 9b 3.94 .
8 Ni 9b 11 Ni 9b 3.94 .
8 Ni 9b 12 Ni 9b 5.68 .
8 Ni 9b 13 As 9b 3.60 .
8 Ni 9b 14 As 9b 3.62 .
8 Ni 9b 15 As 9b 4.65 .
8 Ni 9b 16 As 9b 6.10 .
8 Ni 9b 17 As 9b 2.41 .
8 Ni 9b 18 As 9b 3.72 .
8 Ni 9b 19 As 9b 2.39 .
8 Ni 9b 20 As 9b 5.42 .
8 Ni 9b 21 As 9b 4.60 .
8 Ni 9b 22 S 3a 2.41 .
8 Ni 9b 23 S 3a 6.14 .
8 Ni 9b 24 S 3a 2.35 .
8 Ni 9b 25 S 9b 3.84 .
8 Ni 9b 26 S 9b 5.52 .
8 Ni 9b 27 S 9b 5.52 .
8 Ni 9b 28 S 9b 3.69 .
8 Ni 9b 29 S 9b 3.63 .
8 Ni 9b 30 S 9b 4.64 .
8 Ni 9b 31 S 9b 2.40 .
8 Ni 9b 32 S 9b 3.53 .
8 Ni 9b 33 S 9b 2.31 .
8 Ni 9b 34 S 3a 5.52 .
8 Ni 9b 35 S 3a 4.62 .
8 Ni 9b 36 S 3a 3.54 .
9 Ni 9b 10 Ni 9b 3.99 .
9 Ni 9b 11 Ni 9b 3.92 .
9 Ni 9b 12 Ni 9b 3.92 .
9 Ni 9b 13 As 9b 5.52 .
9 Ni 9b 14 As 9b 2.39 .
9 Ni 9b 15 As 9b 2.39 .
9 Ni 9b 16 As 9b 3.61 .
9 Ni 9b 17 As 9b 5.52 .
9 Ni 9b 18 As 9b 5.52 .
9 Ni 9b 19 As 9b 2.39 .
9 Ni 9b 20 As 9b 3.61 .
9 Ni 9b 21 As 9b 3.61 .
9 Ni 9b 22 S 3a 3.90 .
9 Ni 9b 23 S 3a 2.33 .
9 Ni 9b 24 S 3a 3.66 .
9 Ni 9b 25 S 9b 3.66 .
9 Ni 9b 26 S 9b 4.69 .
9 Ni 9b 27 S 9b 5.33 .
9 Ni 9b 28 S 9b 3.66 .
9 Ni 9b 29 S 9b 5.43 .
9 Ni 9b 30 S 9b 5.43 .
9 Ni 9b 31 S 9b 5.41 .
9 Ni 9b 32 S 9b 4.71 .
9 Ni 9b 33 S 9b 5.43 .
9 Ni 9b 34 S 3a 2.33 .
9 Ni 9b 35 S 3a 2.33 .
9 Ni 9b 36 S 3a 3.74 .
10 Ni 9b 11 Ni 9b 3.94 .
10 Ni 9b 12 Ni 9b 4.05 .
10 Ni 9b 13 As 9b 4.60 .
10 Ni 9b 14 As 9b 3.60 .
10 Ni 9b 15 As 9b 2.41 .
10 Ni 9b 16 As 9b 4.65 .
10 Ni 9b 17 As 9b 6.10 .
10 Ni 9b 18 As 9b 5.42 .
10 Ni 9b 19 As 9b 3.72 .
10 Ni 9b 20 As 9b 2.39 .
10 Ni 9b 21 As 9b 3.62 .
10 Ni 9b 22 S 3a 5.52 .
10 Ni 9b 23 S 3a 3.84 .
10 Ni 9b 24 S 3a 2.31 .
10 Ni 9b 25 S 9b 3.63 .
10 Ni 9b 26 S 9b 2.40 .
10 Ni 9b 27 S 9b 3.53 .
10 Ni 9b 28 S 9b 4.64 .
10 Ni 9b 29 S 9b 6.14 .
10 Ni 9b 30 S 9b 5.52 .
10 Ni 9b 31 S 9b 3.54 .
10 Ni 9b 32 S 9b 2.41 .
10 Ni 9b 33 S 9b 4.62 .
10 Ni 9b 34 S 3a 3.69 .
10 Ni 9b 35 S 3a 2.35 .
10 Ni 9b 36 S 3a 5.52 .
11 Ni 9b 12 Ni 9b 4.03 .
11 Ni 9b 13 As 9b 3.62 .
11 Ni 9b 14 As 9b 4.60 .
11 Ni 9b 15 As 9b 6.10 .
11 Ni 9b 16 As 9b 2.41 .
11 Ni 9b 17 As 9b 4.65 .
11 Ni 9b 18 As 9b 2.39 .
11 Ni 9b 19 As 9b 5.42 .
11 Ni 9b 20 As 9b 3.72 .
11 Ni 9b 21 As 9b 3.60 .
11 Ni 9b 22 S 3a 3.53 .
11 Ni 9b 23 S 3a 3.63 .
11 Ni 9b 24 S 3a 4.62 .
11 Ni 9b 25 S 9b 6.14 .
11 Ni 9b 26 S 9b 3.54 .
11 Ni 9b 27 S 9b 2.41 .
11 Ni 9b 28 S 9b 5.52 .
11 Ni 9b 29 S 9b 3.84 .
11 Ni 9b 30 S 9b 3.69 .
11 Ni 9b 31 S 9b 5.52 .
11 Ni 9b 32 S 9b 5.52 .
11 Ni 9b 33 S 9b 2.35 .
11 Ni 9b 34 S 3a 4.64 .
11 Ni 9b 35 S 3a 2.31 .
11 Ni 9b 36 S 3a 2.40 .
12 Ni 9b 13 As 9b 2.39 .
12 Ni 9b 14 As 9b 5.42 .
12 Ni 9b 15 As 9b 4.60 .
12 Ni 9b 16 As 9b 3.60 .
12 Ni 9b 17 As 9b 3.62 .
12 Ni 9b 18 As 9b 4.65 .
12 Ni 9b 19 As 9b 6.10 .
12 Ni 9b 20 As 9b 2.41 .
12 Ni 9b 21 As 9b 3.72 .
12 Ni 9b 22 S 3a 3.53 .
12 Ni 9b 23 S 3a 2.31 .
12 Ni 9b 24 S 3a 5.52 .
12 Ni 9b 25 S 9b 4.62 .
12 Ni 9b 26 S 9b 3.54 .
12 Ni 9b 27 S 9b 2.41 .
12 Ni 9b 28 S 9b 6.14 .
12 Ni 9b 29 S 9b 2.35 .
12 Ni 9b 30 S 9b 3.84 .
12 Ni 9b 31 S 9b 5.52 .
12 Ni 9b 32 S 9b 5.52 .
12 Ni 9b 33 S 9b 3.69 .
12 Ni 9b 34 S 3a 3.63 .
12 Ni 9b 35 S 3a 4.64 .
12 Ni 9b 36 S 3a 2.40 .
13 As 9b 14 As 9b 5.23 .
13 As 9b 15 As 9b 3.45 .
13 As 9b 16 As 9b 5.68 .
13 As 9b 17 As 9b 3.48 .
13 As 9b 18 As 9b 3.48 .
13 As 9b 19 As 9b 5.68 .
13 As 9b 20 As 9b 3.45 .
13 As 9b 21 As 9b 5.23 .
13 As 9b 22 S 3a 3.20 .
13 As 9b 23 S 3a 4.71 .
13 As 9b 24 S 3a 3.21 .
13 As 9b 25 S 9b 3.18 .
13 As 9b 26 S 9b 5.10 .
13 As 9b 27 S 9b 3.29 .
13 As 9b 28 S 9b 4.73 .
13 As 9b 29 S 9b 3.22 .
13 As 9b 30 S 9b 3.25 .
13 As 9b 31 S 9b 3.54 .
13 As 9b 32 S 9b 4.93 .
13 As 9b 33 S 9b 2.31 .
13 As 9b 34 S 3a 5.01 .
13 As 9b 35 S 3a 5.03 .
13 As 9b 36 S 3a 3.46 .
14 As 9b 15 As 9b 3.48 .
14 As 9b 16 As 9b 3.45 .
14 As 9b 17 As 9b 5.68 .
14 As 9b 18 As 9b 3.45 .
14 As 9b 19 As 9b 3.48 .
14 As 9b 20 As 9b 5.68 .
14 As 9b 21 As 9b 5.23 .
14 As 9b 22 S 3a 3.29 .
14 As 9b 23 S 3a 3.18 .
14 As 9b 24 S 3a 2.31 .
14 As 9b 25 S 9b 3.22 .
14 As 9b 26 S 9b 3.54 .
14 As 9b 27 S 9b 4.93 .
14 As 9b 28 S 9b 3.25 .
14 As 9b 29 S 9b 4.71 .
14 As 9b 30 S 9b 5.01 .
14 As 9b 31 S 9b 3.46 .
14 As 9b 32 S 9b 3.20 .
14 As 9b 33 S 9b 5.03 .
14 As 9b 34 S 3a 4.73 .
14 As 9b 35 S 3a 3.21 .
14 As 9b 36 S 3a 5.10 .
15 As 9b 16 As 9b 5.23 .
15 As 9b 17 As 9b 5.23 .
15 As 9b 18 As 9b 5.68 .
15 As 9b 19 As 9b 3.48 .
15 As 9b 20 As 9b 3.45 .
15 As 9b 21 As 9b 5.68 .
15 As 9b 22 S 3a 3.29 .
15 As 9b 23 S 3a 3.21 .
15 As 9b 24 S 3a 3.25 .
15 As 9b 25 S 9b 2.31 .
15 As 9b 26 S 9b 3.54 .
15 As 9b 27 S 9b 4.93 .
15 As 9b 28 S 9b 3.22 .
15 As 9b 29 S 9b 5.03 .
15 As 9b 30 S 9b 4.71 .
15 As 9b 31 S 9b 3.46 .
15 As 9b 32 S 9b 3.20 .
15 As 9b 33 S 9b 5.01 .
15 As 9b 34 S 3a 3.18 .
15 As 9b 35 S 3a 4.73 .
15 As 9b 36 S 3a 5.10 .
16 As 9b 17 As 9b 5.23 .
16 As 9b 18 As 9b 3.45 .
16 As 9b 19 As 9b 5.68 .
16 As 9b 20 As 9b 3.48 .
16 As 9b 21 As 9b 3.48 .
16 As 9b 22 S 3a 4.93 .
16 As 9b 23 S 3a 2.31 .
16 As 9b 24 S 3a 5.01 .
16 As 9b 25 S 9b 5.03 .
16 As 9b 26 S 9b 3.46 .
16 As 9b 27 S 9b 3.20 .
16 As 9b 28 S 9b 4.71 .
16 As 9b 29 S 9b 3.21 .
16 As 9b 30 S 9b 3.18 .
16 As 9b 31 S 9b 5.10 .
16 As 9b 32 S 9b 3.29 .
16 As 9b 33 S 9b 4.73 .
16 As 9b 34 S 3a 3.22 .
16 As 9b 35 S 3a 3.25 .
16 As 9b 36 S 3a 3.54 .
17 As 9b 18 As 9b 3.48 .
17 As 9b 19 As 9b 3.45 .
17 As 9b 20 As 9b 5.68 .
17 As 9b 21 As 9b 3.45 .
17 As 9b 22 S 3a 3.20 .
17 As 9b 23 S 3a 5.03 .
17 As 9b 24 S 3a 4.73 .
17 As 9b 25 S 9b 3.21 .
17 As 9b 26 S 9b 5.10 .
17 As 9b 27 S 9b 3.29 .
17 As 9b 28 S 9b 3.18 .
17 As 9b 29 S 9b 2.31 .
17 As 9b 30 S 9b 3.22 .
17 As 9b 31 S 9b 3.54 .
17 As 9b 32 S 9b 4.93 .
17 As 9b 33 S 9b 3.25 .
17 As 9b 34 S 3a 4.71 .
17 As 9b 35 S 3a 5.01 .
17 As 9b 36 S 3a 3.46 .
18 As 9b 19 As 9b 5.23 .
18 As 9b 20 As 9b 5.23 .
18 As 9b 21 As 9b 5.68 .
18 As 9b 22 S 3a 3.20 .
18 As 9b 23 S 3a 5.01 .
18 As 9b 24 S 3a 3.18 .
18 As 9b 25 S 9b 4.73 .
18 As 9b 26 S 9b 5.10 .
18 As 9b 27 S 9b 3.29 .
18 As 9b 28 S 9b 3.21 .
18 As 9b 29 S 9b 3.25 .
18 As 9b 30 S 9b 2.31 .
18 As 9b 31 S 9b 3.54 .
18 As 9b 32 S 9b 4.93 .
18 As 9b 33 S 9b 3.22 .
18 As 9b 34 S 3a 5.03 .
18 As 9b 35 S 3a 4.71 .
18 As 9b 36 S 3a 3.46 .
19 As 9b 20 As 9b 5.23 .
19 As 9b 21 As 9b 3.45 .
19 As 9b 22 S 3a 3.29 .
19 As 9b 23 S 3a 4.73 .
19 As 9b 24 S 3a 3.22 .
19 As 9b 25 S 9b 3.25 .
19 As 9b 26 S 9b 3.54 .
19 As 9b 27 S 9b 4.93 .
19 As 9b 28 S 9b 2.31 .
19 As 9b 29 S 9b 5.01 .
19 As 9b 30 S 9b 5.03 .
19 As 9b 31 S 9b 3.46 .
19 As 9b 32 S 9b 3.20 .
19 As 9b 33 S 9b 4.71 .
19 As 9b 34 S 3a 3.21 .
19 As 9b 35 S 3a 3.18 .
19 As 9b 36 S 3a 5.10 .
20 As 9b 21 As 9b 3.48 .
20 As 9b 22 S 3a 4.93 .
20 As 9b 23 S 3a 3.25 .
20 As 9b 24 S 3a 4.71 .
20 As 9b 25 S 9b 5.01 .
20 As 9b 26 S 9b 3.46 .
20 As 9b 27 S 9b 3.20 .
20 As 9b 28 S 9b 5.03 .
20 As 9b 29 S 9b 4.73 .
20 As 9b 30 S 9b 3.21 .
20 As 9b 31 S 9b 5.10 .
20 As 9b 32 S 9b 3.29 .
20 As 9b 33 S 9b 3.18 .
20 As 9b 34 S 3a 2.31 .
20 As 9b 35 S 3a 3.22 .
20 As 9b 36 S 3a 3.54 .
21 As 9b 22 S 3a 4.93 .
21 As 9b 23 S 3a 3.22 .
21 As 9b 24 S 3a 5.03 .
21 As 9b 25 S 9b 4.71 .
21 As 9b 26 S 9b 3.46 .
21 As 9b 27 S 9b 3.20 .
21 As 9b 28 S 9b 5.01 .
21 As 9b 29 S 9b 3.18 .
21 As 9b 30 S 9b 4.73 .
21 As 9b 31 S 9b 5.10 .
21 As 9b 32 S 9b 3.29 .
21 As 9b 33 S 9b 3.21 .
21 As 9b 34 S 3a 3.25 .
21 As 9b 35 S 3a 2.31 .
21 As 9b 36 S 3a 3.54 .
22 S 3a 23 S 3a 5.05 .
22 S 3a 24 S 3a 3.55 .
22 S 3a 25 S 9b 3.55 .
22 S 3a 26 S 9b 6.41 .
22 S 3a 27 S 9b 5.68 .
22 S 3a 28 S 9b 3.55 .
22 S 3a 29 S 9b 3.45 .
22 S 3a 30 S 9b 3.45 .
22 S 3a 31 S 9b 4.81 .
22 S 3a 32 S 9b 5.68 .
22 S 3a 33 S 9b 3.45 .
22 S 3a 34 S 3a 5.05 .
22 S 3a 35 S 3a 5.05 .
22 S 3a 36 S 3a 2.08 .
23 S 3a 24 S 3a 5.19 .
23 S 3a 25 S 9b 3.45 .
23 S 3a 26 S 9b 3.23 .
23 S 3a 27 S 9b 3.45 .
23 S 3a 28 S 9b 5.68 .
23 S 3a 29 S 9b 3.45 .
23 S 3a 30 S 9b 5.19 .
23 S 3a 31 S 9b 4.96 .
23 S 3a 32 S 9b 3.55 .
23 S 3a 33 S 9b 5.68 .
23 S 3a 34 S 3a 3.49 .
23 S 3a 35 S 3a 3.49 .
23 S 3a 36 S 3a 3.25 .
24 S 3a 25 S 9b 3.49 .
24 S 3a 26 S 9b 3.25 .
24 S 3a 27 S 9b 5.05 .
24 S 3a 28 S 9b 3.49 .
24 S 3a 29 S 9b 5.68 .
24 S 3a 30 S 9b 5.19 .
24 S 3a 31 S 9b 3.23 .
24 S 3a 32 S 9b 3.45 .
24 S 3a 33 S 9b 3.45 .
24 S 3a 34 S 3a 5.68 .
24 S 3a 35 S 3a 3.45 .
24 S 3a 36 S 3a 4.96 .
25 S 9b 26 S 9b 3.25 .
25 S 9b 27 S 9b 5.05 .
25 S 9b 28 S 9b 3.49 .
25 S 9b 29 S 9b 3.45 .
25 S 9b 30 S 9b 5.68 .
25 S 9b 31 S 9b 3.23 .
25 S 9b 32 S 9b 3.45 .
25 S 9b 33 S 9b 5.19 .
25 S 9b 34 S 3a 5.19 .
25 S 9b 35 S 3a 5.68 .
25 S 9b 36 S 3a 4.96 .
26 S 9b 27 S 9b 2.08 .
26 S 9b 28 S 9b 3.25 .
26 S 9b 29 S 9b 4.96 .
26 S 9b 30 S 9b 4.96 .
26 S 9b 31 S 9b 5.68 .
26 S 9b 32 S 9b 4.81 .
26 S 9b 33 S 9b 4.96 .
26 S 9b 34 S 3a 3.23 .
26 S 9b 35 S 3a 3.23 .
26 S 9b 36 S 3a 5.68 .
27 S 9b 28 S 9b 5.05 .
27 S 9b 29 S 9b 3.55 .
27 S 9b 30 S 9b 3.55 .
27 S 9b 31 S 9b 6.41 .
27 S 9b 32 S 9b 5.68 .
27 S 9b 33 S 9b 3.55 .
27 S 9b 34 S 3a 3.45 .
27 S 9b 35 S 3a 3.45 .
27 S 9b 36 S 3a 4.81 .
28 S 9b 29 S 9b 5.19 .
28 S 9b 30 S 9b 3.45 .
28 S 9b 31 S 9b 3.23 .
28 S 9b 32 S 9b 3.45 .
28 S 9b 33 S 9b 5.68 .
28 S 9b 34 S 3a 3.45 .
28 S 9b 35 S 3a 5.19 .
28 S 9b 36 S 3a 4.96 .
29 S 9b 30 S 9b 3.49 .
29 S 9b 31 S 9b 3.25 .
29 S 9b 32 S 9b 5.05 .
29 S 9b 33 S 9b 3.49 .
29 S 9b 34 S 3a 5.68 .
29 S 9b 35 S 3a 5.19 .
29 S 9b 36 S 3a 3.23 .
30 S 9b 31 S 9b 3.25 .
30 S 9b 32 S 9b 5.05 .
30 S 9b 33 S 9b 3.49 .
30 S 9b 34 S 3a 3.45 .
30 S 9b 35 S 3a 5.68 .
30 S 9b 36 S 3a 3.23 .
31 S 9b 32 S 9b 2.08 .
31 S 9b 33 S 9b 3.25 .
31 S 9b 34 S 3a 4.96 .
31 S 9b 35 S 3a 4.96 .
31 S 9b 36 S 3a 5.68 .
32 S 9b 33 S 9b 5.05 .
32 S 9b 34 S 3a 3.55 .
32 S 9b 35 S 3a 3.55 .
32 S 9b 36 S 3a 6.41 .
33 S 9b 34 S 3a 5.19 .
33 S 9b 35 S 3a 3.45 .
33 S 9b 36 S 3a 3.23 .
34 S 3a 35 S 3a 3.49 .
34 S 3a 36 S 3a 3.25 .
35 S 3a 36 S 3a 3.25 .
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-1220013
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