Material:

SiNi2As

ID:

MMD-3380

Explore database:

Compounds with the same formula: SiNi2As (1 entry found)
Compounds with the same elements: Si-Ni-As (1 entry 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

61

Hermann-Mauguin

Pbca

Hall

-P 2ac 2ab

Point group

mmm

Structure data:

Normalized formula

SiNi2As

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

4

Structure search

MP

Lattice parameters:

a (Å)

5.1255

b (Å)

13.8871

c (Å)

6.0372

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

429.714

Density (g/cm3)

6.813

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-381.4 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: SiNi2As

1 entry found

Compounds with the same elements: Si-Ni-As

1 entry found

Binary compounds in Si-Ni system

11 entries found

Binary compounds in Si-As system

No entries found

Binary compounds in Ni-As 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 Si 8c 0.820471 0.932434 0.057711 -0.00 . .
2 Si 8c 0.820471 0.432434 0.442289 -0.00 . .
3 Si 8c 0.320471 0.567566 0.057711 -0.00 . .
4 Si 8c 0.679529 0.932434 0.557711 -0.00 . .
5 Si 8c 0.179529 0.067566 0.942289 -0.00 . .
6 Si 8c 0.179529 0.567566 0.557711 -0.00 . .
7 Si 8c 0.679529 0.432434 0.942289 -0.00 . .
8 Si 8c 0.320471 0.067566 0.442289 -0.00 . .
9 Ni 8c 0.016477 0.695914 0.165830 -0.00 . .
10 Ni 8c 0.483523 0.195914 0.834170 -0.00 . .
11 Ni 8c 0.516477 0.304086 0.334170 -0.00 . .
12 Ni 8c 0.989426 0.805209 0.443588 0.00 . .
13 Ni 8c 0.016477 0.195914 0.334170 -0.00 . .
14 Ni 8c 0.516477 0.804086 0.165830 -0.00 . .
15 Ni 8c 0.483523 0.695914 0.665830 -0.00 . .
16 Ni 8c 0.983523 0.304086 0.834170 -0.00 . .
17 Ni 8c 0.010574 0.194791 0.556412 0.00 . .
18 Ni 8c 0.989426 0.305209 0.056412 0.00 . .
19 Ni 8c 0.489426 0.694791 0.443588 0.00 . .
20 Ni 8c 0.510574 0.805209 0.943588 0.00 . .
21 Ni 8c 0.489426 0.194791 0.056412 0.00 . .
22 Ni 8c 0.010574 0.694791 0.943588 0.00 . .
23 Ni 8c 0.510574 0.305209 0.556412 0.00 . .
24 Ni 8c 0.983523 0.804086 0.665830 -0.00 . .
25 As 8c 0.683992 0.931075 0.317186 0.00 . .
26 As 8c 0.183992 0.068925 0.182814 0.00 . .
27 As 8c 0.816008 0.431075 0.682814 0.00 . .
28 As 8c 0.316008 0.568925 0.817186 0.00 . .
29 As 8c 0.316008 0.068925 0.682814 0.00 . .
30 As 8c 0.816008 0.931075 0.817186 0.00 . .
31 As 8c 0.183992 0.568925 0.317186 0.00 . .
32 As 8c 0.683992 0.431075 0.182814 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 Si 8c 2 Si 8c 7.32 .
1 Si 8c 3 Si 8c 5.68 .
1 Si 8c 4 Si 8c 3.10 .
1 Si 8c 5 Si 8c 2.72 .
1 Si 8c 6 Si 8c 6.18 .
1 Si 8c 7 Si 8c 7.02 .
1 Si 8c 8 Si 8c 3.93 .
1 Si 8c 9 Ni 8c 3.50 .
1 Si 8c 10 Ni 8c 4.27 .
1 Si 8c 11 Ni 8c 5.64 .
1 Si 8c 12 Ni 8c 3.05 .
1 Si 8c 13 Ni 8c 4.15 .
1 Si 8c 14 Ni 8c 2.46 .
1 Si 8c 15 Ni 8c 4.40 .
1 Si 8c 16 Ni 8c 5.40 .
1 Si 8c 17 Ni 8c 4.83 .
1 Si 8c 18 Ni 8c 5.25 .
1 Si 8c 19 Ni 8c 4.38 .
1 Si 8c 20 Ni 8c 2.47 .
1 Si 8c 21 Ni 8c 4.02 .
1 Si 8c 22 Ni 8c 3.51 .
1 Si 8c 23 Ni 8c 6.20 .
1 Si 8c 24 Ni 8c 3.08 .
1 Si 8c 25 As 8c 1.72 .
1 Si 8c 26 As 8c 2.76 .
1 Si 8c 27 As 8c 7.29 .
1 Si 8c 28 As 8c 5.83 .
1 Si 8c 29 As 8c 3.89 .
1 Si 8c 30 As 8c 1.45 .
1 Si 8c 31 As 8c 5.60 .
1 Si 8c 32 As 8c 7.00 .
2 Si 8c 3 Si 8c 3.93 .
2 Si 8c 4 Si 8c 7.02 .
2 Si 8c 5 Si 8c 6.18 .
2 Si 8c 6 Si 8c 2.72 .
2 Si 8c 7 Si 8c 3.10 .
2 Si 8c 8 Si 8c 5.68 .
2 Si 8c 9 Ni 8c 4.15 .
2 Si 8c 10 Ni 8c 4.40 .
2 Si 8c 11 Ni 8c 2.46 .
2 Si 8c 12 Ni 8c 5.25 .
2 Si 8c 13 Ni 8c 3.50 .
2 Si 8c 14 Ni 8c 5.64 .
2 Si 8c 15 Ni 8c 4.27 .
2 Si 8c 16 Ni 8c 3.08 .
2 Si 8c 17 Ni 8c 3.51 .
2 Si 8c 18 Ni 8c 3.05 .
2 Si 8c 19 Ni 8c 4.02 .
2 Si 8c 20 Ni 8c 6.20 .
2 Si 8c 21 Ni 8c 4.38 .
2 Si 8c 22 Ni 8c 4.83 .
2 Si 8c 23 Ni 8c 2.47 .
2 Si 8c 24 Ni 8c 5.40 .
2 Si 8c 25 As 8c 7.00 .
2 Si 8c 26 As 8c 5.60 .
2 Si 8c 27 As 8c 1.45 .
2 Si 8c 28 As 8c 3.89 .
2 Si 8c 29 As 8c 5.83 .
2 Si 8c 30 As 8c 7.29 .
2 Si 8c 31 As 8c 2.76 .
2 Si 8c 32 As 8c 1.72 .
3 Si 8c 4 Si 8c 6.18 .
3 Si 8c 5 Si 8c 7.02 .
3 Si 8c 6 Si 8c 3.10 .
3 Si 8c 7 Si 8c 2.72 .
3 Si 8c 8 Si 8c 7.32 .
3 Si 8c 9 Ni 8c 2.46 .
3 Si 8c 10 Ni 8c 5.40 .
3 Si 8c 11 Ni 8c 4.15 .
3 Si 8c 12 Ni 8c 4.38 .
3 Si 8c 13 Ni 8c 5.64 .
3 Si 8c 14 Ni 8c 3.50 .
3 Si 8c 15 Ni 8c 3.08 .
3 Si 8c 16 Ni 8c 4.27 .
3 Si 8c 17 Ni 8c 6.20 .
3 Si 8c 18 Ni 8c 4.02 .
3 Si 8c 19 Ni 8c 3.05 .
3 Si 8c 20 Ni 8c 3.51 .
3 Si 8c 21 Ni 8c 5.25 .
3 Si 8c 22 Ni 8c 2.47 .
3 Si 8c 23 Ni 8c 4.83 .
3 Si 8c 24 Ni 8c 4.40 .
3 Si 8c 25 As 8c 5.60 .
3 Si 8c 26 As 8c 7.00 .
3 Si 8c 27 As 8c 3.89 .
3 Si 8c 28 As 8c 1.45 .
3 Si 8c 29 As 8c 7.29 .
3 Si 8c 30 As 8c 5.83 .
3 Si 8c 31 As 8c 1.72 .
3 Si 8c 32 As 8c 2.76 .
4 Si 8c 5 Si 8c 3.93 .
4 Si 8c 6 Si 8c 5.68 .
4 Si 8c 7 Si 8c 7.32 .
4 Si 8c 8 Si 8c 2.72 .
4 Si 8c 9 Ni 8c 4.40 .
4 Si 8c 10 Ni 8c 4.15 .
4 Si 8c 11 Ni 8c 5.40 .
4 Si 8c 12 Ni 8c 2.47 .
4 Si 8c 13 Ni 8c 4.27 .
4 Si 8c 14 Ni 8c 3.08 .
4 Si 8c 15 Ni 8c 3.50 .
4 Si 8c 16 Ni 8c 5.64 .
4 Si 8c 17 Ni 8c 4.02 .
4 Si 8c 18 Ni 8c 6.20 .
4 Si 8c 19 Ni 8c 3.51 .
4 Si 8c 20 Ni 8c 3.05 .
4 Si 8c 21 Ni 8c 4.83 .
4 Si 8c 22 Ni 8c 4.38 .
4 Si 8c 23 Ni 8c 5.25 .
4 Si 8c 24 Ni 8c 2.46 .
4 Si 8c 25 As 8c 1.45 .
4 Si 8c 26 As 8c 3.89 .
4 Si 8c 27 As 8c 7.00 .
4 Si 8c 28 As 8c 5.60 .
4 Si 8c 29 As 8c 2.76 .
4 Si 8c 30 As 8c 1.72 .
4 Si 8c 31 As 8c 5.83 .
4 Si 8c 32 As 8c 7.29 .
5 Si 8c 6 Si 8c 7.32 .
5 Si 8c 7 Si 8c 5.68 .
5 Si 8c 8 Si 8c 3.10 .
5 Si 8c 9 Ni 8c 5.40 .
5 Si 8c 10 Ni 8c 2.46 .
5 Si 8c 11 Ni 8c 4.40 .
5 Si 8c 12 Ni 8c 4.83 .
5 Si 8c 13 Ni 8c 3.08 .
5 Si 8c 14 Ni 8c 4.27 .
5 Si 8c 15 Ni 8c 5.64 .
5 Si 8c 16 Ni 8c 3.50 .
5 Si 8c 17 Ni 8c 3.05 .
5 Si 8c 18 Ni 8c 3.51 .
5 Si 8c 19 Ni 8c 6.20 .
5 Si 8c 20 Ni 8c 4.02 .
5 Si 8c 21 Ni 8c 2.47 .
5 Si 8c 22 Ni 8c 5.25 .
5 Si 8c 23 Ni 8c 4.38 .
5 Si 8c 24 Ni 8c 4.15 .
5 Si 8c 25 As 8c 3.89 .
5 Si 8c 26 As 8c 1.45 .
5 Si 8c 27 As 8c 5.60 .
5 Si 8c 28 As 8c 7.00 .
5 Si 8c 29 As 8c 1.72 .
5 Si 8c 30 As 8c 2.76 .
5 Si 8c 31 As 8c 7.29 .
5 Si 8c 32 As 8c 5.83 .
6 Si 8c 7 Si 8c 3.93 .
6 Si 8c 8 Si 8c 7.02 .
6 Si 8c 9 Ni 8c 3.08 .
6 Si 8c 10 Ni 8c 5.64 .
6 Si 8c 11 Ni 8c 4.27 .
6 Si 8c 12 Ni 8c 3.51 .
6 Si 8c 13 Ni 8c 5.40 .
6 Si 8c 14 Ni 8c 4.40 .
6 Si 8c 15 Ni 8c 2.46 .
6 Si 8c 16 Ni 8c 4.15 .
6 Si 8c 17 Ni 8c 5.25 .
6 Si 8c 18 Ni 8c 4.83 .
6 Si 8c 19 Ni 8c 2.47 .
6 Si 8c 20 Ni 8c 4.38 .
6 Si 8c 21 Ni 8c 6.20 .
6 Si 8c 22 Ni 8c 3.05 .
6 Si 8c 23 Ni 8c 4.02 .
6 Si 8c 24 Ni 8c 3.50 .
6 Si 8c 25 As 8c 5.83 .
6 Si 8c 26 As 8c 7.29 .
6 Si 8c 27 As 8c 2.76 .
6 Si 8c 28 As 8c 1.72 .
6 Si 8c 29 As 8c 7.00 .
6 Si 8c 30 As 8c 5.60 .
6 Si 8c 31 As 8c 1.45 .
6 Si 8c 32 As 8c 3.89 .
7 Si 8c 8 Si 8c 6.18 .
7 Si 8c 9 Ni 8c 4.27 .
7 Si 8c 10 Ni 8c 3.50 .
7 Si 8c 11 Ni 8c 3.08 .
7 Si 8c 12 Ni 8c 6.20 .
7 Si 8c 13 Ni 8c 4.40 .
7 Si 8c 14 Ni 8c 5.40 .
7 Si 8c 15 Ni 8c 4.15 .
7 Si 8c 16 Ni 8c 2.46 .
7 Si 8c 17 Ni 8c 4.38 .
7 Si 8c 18 Ni 8c 2.47 .
7 Si 8c 19 Ni 8c 4.83 .
7 Si 8c 20 Ni 8c 5.25 .
7 Si 8c 21 Ni 8c 3.51 .
7 Si 8c 22 Ni 8c 4.02 .
7 Si 8c 23 Ni 8c 3.05 .
7 Si 8c 24 Ni 8c 5.64 .
7 Si 8c 25 As 8c 7.29 .
7 Si 8c 26 As 8c 5.83 .
7 Si 8c 27 As 8c 1.72 .
7 Si 8c 28 As 8c 2.76 .
7 Si 8c 29 As 8c 5.60 .
7 Si 8c 30 As 8c 7.00 .
7 Si 8c 31 As 8c 3.89 .
7 Si 8c 32 As 8c 1.45 .
8 Si 8c 9 Ni 8c 5.64 .
8 Si 8c 10 Ni 8c 3.08 .
8 Si 8c 11 Ni 8c 3.50 .
8 Si 8c 12 Ni 8c 4.02 .
8 Si 8c 13 Ni 8c 2.46 .
8 Si 8c 14 Ni 8c 4.15 .
8 Si 8c 15 Ni 8c 5.40 .
8 Si 8c 16 Ni 8c 4.40 .
8 Si 8c 17 Ni 8c 2.47 .
8 Si 8c 18 Ni 8c 4.38 .
8 Si 8c 19 Ni 8c 5.25 .
8 Si 8c 20 Ni 8c 4.83 .
8 Si 8c 21 Ni 8c 3.05 .
8 Si 8c 22 Ni 8c 6.20 .
8 Si 8c 23 Ni 8c 3.51 .
8 Si 8c 24 Ni 8c 4.27 .
8 Si 8c 25 As 8c 2.76 .
8 Si 8c 26 As 8c 1.72 .
8 Si 8c 27 As 8c 5.83 .
8 Si 8c 28 As 8c 7.29 .
8 Si 8c 29 As 8c 1.45 .
8 Si 8c 30 As 8c 3.89 .
8 Si 8c 31 As 8c 7.00 .
8 Si 8c 32 As 8c 5.60 .
9 Ni 8c 10 Ni 8c 7.61 .
9 Ni 8c 11 Ni 8c 6.10 .
9 Ni 8c 12 Ni 8c 2.27 .
9 Ni 8c 13 Ni 8c 7.02 .
9 Ni 8c 14 Ni 8c 2.97 .
9 Ni 8c 15 Ni 8c 3.85 .
9 Ni 8c 16 Ni 8c 5.80 .
9 Ni 8c 17 Ni 8c 7.32 .
9 Ni 8c 18 Ni 8c 5.47 .
9 Ni 8c 19 Ni 8c 2.95 .
9 Ni 8c 20 Ni 8c 3.24 .
9 Ni 8c 21 Ni 8c 7.37 .
9 Ni 8c 22 Ni 8c 1.34 .
9 Ni 8c 23 Ni 8c 6.44 .
9 Ni 8c 24 Ni 8c 3.38 .
9 Ni 8c 25 As 8c 3.80 .
9 Ni 8c 26 As 8c 5.25 .
9 Ni 8c 27 As 8c 4.80 .
9 Ni 8c 28 As 8c 3.15 .
9 Ni 8c 29 As 8c 6.14 .
9 Ni 8c 30 As 8c 4.02 .
9 Ni 8c 31 As 8c 2.16 .
9 Ni 8c 32 As 8c 4.05 .
10 Ni 8c 11 Ni 8c 3.38 .
10 Ni 8c 12 Ni 8c 6.44 .
10 Ni 8c 13 Ni 8c 3.85 .
10 Ni 8c 14 Ni 8c 5.80 .
10 Ni 8c 15 Ni 8c 7.02 .
10 Ni 8c 16 Ni 8c 2.97 .
10 Ni 8c 17 Ni 8c 2.95 .
10 Ni 8c 18 Ni 8c 3.24 .
10 Ni 8c 19 Ni 8c 7.32 .
10 Ni 8c 20 Ni 8c 5.47 .
10 Ni 8c 21 Ni 8c 1.34 .
10 Ni 8c 22 Ni 8c 7.37 .
10 Ni 8c 23 Ni 8c 2.27 .
10 Ni 8c 24 Ni 8c 6.10 .
10 Ni 8c 25 As 8c 4.80 .
10 Ni 8c 26 As 8c 3.15 .
10 Ni 8c 27 As 8c 3.80 .
10 Ni 8c 28 As 8c 5.25 .
10 Ni 8c 29 As 8c 2.16 .
10 Ni 8c 30 As 8c 4.05 .
10 Ni 8c 31 As 8c 6.14 .
10 Ni 8c 32 As 8c 4.02 .
11 Ni 8c 12 Ni 8c 7.37 .
11 Ni 8c 13 Ni 8c 2.97 .
11 Ni 8c 14 Ni 8c 7.02 .
11 Ni 8c 15 Ni 8c 5.80 .
11 Ni 8c 16 Ni 8c 3.85 .
11 Ni 8c 17 Ni 8c 3.24 .
11 Ni 8c 18 Ni 8c 2.95 .
11 Ni 8c 19 Ni 8c 5.47 .
11 Ni 8c 20 Ni 8c 7.32 .
11 Ni 8c 21 Ni 8c 2.27 .
11 Ni 8c 22 Ni 8c 6.44 .
11 Ni 8c 23 Ni 8c 1.34 .
11 Ni 8c 24 Ni 8c 7.61 .
11 Ni 8c 25 As 8c 5.25 .
11 Ni 8c 26 As 8c 3.80 .
11 Ni 8c 27 As 8c 3.15 .
11 Ni 8c 28 As 8c 4.80 .
11 Ni 8c 29 As 8c 4.02 .
11 Ni 8c 30 As 8c 6.14 .
11 Ni 8c 31 As 8c 4.05 .
11 Ni 8c 32 As 8c 2.16 .
12 Ni 8c 13 Ni 8c 5.47 .
12 Ni 8c 14 Ni 8c 2.95 .
12 Ni 8c 15 Ni 8c 3.24 .
12 Ni 8c 16 Ni 8c 7.32 .
12 Ni 8c 17 Ni 8c 5.45 .
12 Ni 8c 18 Ni 8c 7.33 .
12 Ni 8c 19 Ni 8c 2.99 .
12 Ni 8c 20 Ni 8c 3.89 .
12 Ni 8c 21 Ni 8c 6.43 .
12 Ni 8c 22 Ni 8c 3.39 .
12 Ni 8c 23 Ni 8c 7.40 .
12 Ni 8c 24 Ni 8c 1.34 .
12 Ni 8c 25 As 8c 2.47 .
12 Ni 8c 26 As 8c 4.11 .
12 Ni 8c 27 As 8c 5.47 .
12 Ni 8c 28 As 8c 4.32 .
12 Ni 8c 29 As 8c 4.28 .
12 Ni 8c 30 As 8c 2.99 .
12 Ni 8c 31 As 8c 3.51 .
12 Ni 8c 32 As 8c 5.65 .
13 Ni 8c 14 Ni 8c 6.10 .
13 Ni 8c 15 Ni 8c 7.61 .
13 Ni 8c 16 Ni 8c 3.38 .
13 Ni 8c 17 Ni 8c 1.34 .
13 Ni 8c 18 Ni 8c 2.27 .
13 Ni 8c 19 Ni 8c 7.37 .
13 Ni 8c 20 Ni 8c 6.44 .
13 Ni 8c 21 Ni 8c 2.95 .
13 Ni 8c 22 Ni 8c 7.32 .
13 Ni 8c 23 Ni 8c 3.24 .
13 Ni 8c 24 Ni 8c 5.80 .
13 Ni 8c 25 As 8c 4.05 .
13 Ni 8c 26 As 8c 2.16 .
13 Ni 8c 27 As 8c 4.02 .
13 Ni 8c 28 As 8c 6.14 .
13 Ni 8c 29 As 8c 3.15 .
13 Ni 8c 30 As 8c 4.80 .
13 Ni 8c 31 As 8c 5.25 .
13 Ni 8c 32 As 8c 3.80 .
14 Ni 8c 15 Ni 8c 3.38 .
14 Ni 8c 16 Ni 8c 7.61 .
14 Ni 8c 17 Ni 8c 6.44 .
14 Ni 8c 18 Ni 8c 7.37 .
14 Ni 8c 19 Ni 8c 2.27 .
14 Ni 8c 20 Ni 8c 1.34 .
14 Ni 8c 21 Ni 8c 5.47 .
14 Ni 8c 22 Ni 8c 3.24 .
14 Ni 8c 23 Ni 8c 7.32 .
14 Ni 8c 24 Ni 8c 3.85 .
14 Ni 8c 25 As 8c 2.16 .
14 Ni 8c 26 As 8c 4.05 .
14 Ni 8c 27 As 8c 6.14 .
14 Ni 8c 28 As 8c 4.02 .
14 Ni 8c 29 As 8c 4.80 .
14 Ni 8c 30 As 8c 3.15 .
14 Ni 8c 31 As 8c 3.80 .
14 Ni 8c 32 As 8c 5.25 .
15 Ni 8c 16 Ni 8c 6.10 .
15 Ni 8c 17 Ni 8c 7.37 .
15 Ni 8c 18 Ni 8c 6.44 .
15 Ni 8c 19 Ni 8c 1.34 .
15 Ni 8c 20 Ni 8c 2.27 .
15 Ni 8c 21 Ni 8c 7.32 .
15 Ni 8c 22 Ni 8c 2.95 .
15 Ni 8c 23 Ni 8c 5.47 .
15 Ni 8c 24 Ni 8c 2.97 .
15 Ni 8c 25 As 8c 4.02 .
15 Ni 8c 26 As 8c 6.14 .
15 Ni 8c 27 As 8c 4.05 .
15 Ni 8c 28 As 8c 2.16 .
15 Ni 8c 29 As 8c 5.25 .
15 Ni 8c 30 As 8c 3.80 .
15 Ni 8c 31 As 8c 3.15 .
15 Ni 8c 32 As 8c 4.80 .
16 Ni 8c 17 Ni 8c 2.27 .
16 Ni 8c 18 Ni 8c 1.34 .
16 Ni 8c 19 Ni 8c 6.44 .
16 Ni 8c 20 Ni 8c 7.37 .
16 Ni 8c 21 Ni 8c 3.24 .
16 Ni 8c 22 Ni 8c 5.47 .
16 Ni 8c 23 Ni 8c 2.95 .
16 Ni 8c 24 Ni 8c 7.02 .
16 Ni 8c 25 As 8c 6.14 .
16 Ni 8c 26 As 8c 4.02 .
16 Ni 8c 27 As 8c 2.16 .
16 Ni 8c 28 As 8c 4.05 .
16 Ni 8c 29 As 8c 3.80 .
16 Ni 8c 30 As 8c 5.25 .
16 Ni 8c 31 As 8c 4.80 .
16 Ni 8c 32 As 8c 3.15 .
17 Ni 8c 18 Ni 8c 3.39 .
17 Ni 8c 19 Ni 8c 7.40 .
17 Ni 8c 20 Ni 8c 6.43 .
17 Ni 8c 21 Ni 8c 3.89 .
17 Ni 8c 22 Ni 8c 7.33 .
17 Ni 8c 23 Ni 8c 2.99 .
17 Ni 8c 24 Ni 8c 5.47 .
17 Ni 8c 25 As 8c 4.28 .
17 Ni 8c 26 As 8c 2.99 .
17 Ni 8c 27 As 8c 3.51 .
17 Ni 8c 28 As 8c 5.65 .
17 Ni 8c 29 As 8c 2.47 .
17 Ni 8c 30 As 8c 4.11 .
17 Ni 8c 31 As 8c 5.47 .
17 Ni 8c 32 As 8c 4.32 .
18 Ni 8c 19 Ni 8c 6.43 .
18 Ni 8c 20 Ni 8c 7.40 .
18 Ni 8c 21 Ni 8c 2.99 .
18 Ni 8c 22 Ni 8c 5.45 .
18 Ni 8c 23 Ni 8c 3.89 .
18 Ni 8c 24 Ni 8c 7.32 .
18 Ni 8c 25 As 8c 5.65 .
18 Ni 8c 26 As 8c 3.51 .
18 Ni 8c 27 As 8c 2.99 .
18 Ni 8c 28 As 8c 4.28 .
18 Ni 8c 29 As 8c 4.32 .
18 Ni 8c 30 As 8c 5.47 .
18 Ni 8c 31 As 8c 4.11 .
18 Ni 8c 32 As 8c 2.47 .
19 Ni 8c 20 Ni 8c 3.39 .
19 Ni 8c 21 Ni 8c 7.33 .
19 Ni 8c 22 Ni 8c 3.89 .
19 Ni 8c 23 Ni 8c 5.45 .
19 Ni 8c 24 Ni 8c 3.24 .
19 Ni 8c 25 As 8c 3.51 .
19 Ni 8c 26 As 8c 5.65 .
19 Ni 8c 27 As 8c 4.28 .
19 Ni 8c 28 As 8c 2.99 .
19 Ni 8c 29 As 8c 5.47 .
19 Ni 8c 30 As 8c 4.32 .
19 Ni 8c 31 As 8c 2.47 .
19 Ni 8c 32 As 8c 4.11 .
20 Ni 8c 21 Ni 8c 5.45 .
20 Ni 8c 22 Ni 8c 2.99 .
20 Ni 8c 23 Ni 8c 7.33 .
20 Ni 8c 24 Ni 8c 2.95 .
20 Ni 8c 25 As 8c 2.99 .
20 Ni 8c 26 As 8c 4.28 .
20 Ni 8c 27 As 8c 5.65 .
20 Ni 8c 28 As 8c 3.51 .
20 Ni 8c 29 As 8c 4.11 .
20 Ni 8c 30 As 8c 2.47 .
20 Ni 8c 31 As 8c 4.32 .
20 Ni 8c 32 As 8c 5.47 .
21 Ni 8c 22 Ni 8c 7.40 .
21 Ni 8c 23 Ni 8c 3.39 .
21 Ni 8c 24 Ni 8c 6.44 .
21 Ni 8c 25 As 8c 4.11 .
21 Ni 8c 26 As 8c 2.47 .
21 Ni 8c 27 As 8c 4.32 .
21 Ni 8c 28 As 8c 5.47 .
21 Ni 8c 29 As 8c 2.99 .
21 Ni 8c 30 As 8c 4.28 .
21 Ni 8c 31 As 8c 5.65 .
21 Ni 8c 32 As 8c 3.51 .
22 Ni 8c 23 Ni 8c 6.43 .
22 Ni 8c 24 Ni 8c 2.27 .
22 Ni 8c 25 As 8c 4.32 .
22 Ni 8c 26 As 8c 5.47 .
22 Ni 8c 27 As 8c 4.11 .
22 Ni 8c 28 As 8c 2.47 .
22 Ni 8c 29 As 8c 5.65 .
22 Ni 8c 30 As 8c 3.51 .
22 Ni 8c 31 As 8c 2.99 .
22 Ni 8c 32 As 8c 4.28 .
23 Ni 8c 24 Ni 8c 7.37 .
23 Ni 8c 25 As 8c 5.47 .
23 Ni 8c 26 As 8c 4.32 .
23 Ni 8c 27 As 8c 2.47 .
23 Ni 8c 28 As 8c 4.11 .
23 Ni 8c 29 As 8c 3.51 .
23 Ni 8c 30 As 8c 5.65 .
23 Ni 8c 31 As 8c 4.28 .
23 Ni 8c 32 As 8c 2.99 .
24 Ni 8c 25 As 8c 3.15 .
24 Ni 8c 26 As 8c 4.80 .
24 Ni 8c 27 As 8c 5.25 .
24 Ni 8c 28 As 8c 3.80 .
24 Ni 8c 29 As 8c 4.05 .
24 Ni 8c 30 As 8c 2.16 .
24 Ni 8c 31 As 8c 4.02 .
24 Ni 8c 32 As 8c 6.14 .
25 As 8c 26 As 8c 3.30 .
25 As 8c 27 As 8c 7.32 .
25 As 8c 28 As 8c 6.16 .
25 As 8c 29 As 8c 3.48 .
25 As 8c 30 As 8c 3.09 .
25 As 8c 31 As 8c 5.64 .
25 As 8c 32 As 8c 6.99 .
26 As 8c 27 As 8c 6.16 .
26 As 8c 28 As 8c 7.32 .
26 As 8c 29 As 8c 3.09 .
26 As 8c 30 As 8c 3.48 .
26 As 8c 31 As 8c 6.99 .
26 As 8c 32 As 8c 5.64 .
27 As 8c 28 As 8c 3.30 .
27 As 8c 29 As 8c 5.64 .
27 As 8c 30 As 8c 6.99 .
27 As 8c 31 As 8c 3.48 .
27 As 8c 32 As 8c 3.09 .
28 As 8c 29 As 8c 6.99 .
28 As 8c 30 As 8c 5.64 .
28 As 8c 31 As 8c 3.09 .
28 As 8c 32 As 8c 3.48 .
29 As 8c 30 As 8c 3.30 .
29 As 8c 31 As 8c 7.32 .
29 As 8c 32 As 8c 6.16 .
30 As 8c 31 As 8c 6.16 .
30 As 8c 32 As 8c 7.32 .
31 As 8c 32 As 8c 3.30 .
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-21598
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