Material:

Sc3(Si2Ni)2

ID:

MMD-3444

Explore database:

Compounds with the same formula: Sc3(Si2Ni)2 (1 entry found)
Compounds with the same elements: Sc-Si-Ni (12 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Sc3(Si2Ni)2

The number of formula units per unit cell

4

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

11.6734

b (Å)

3.9885

c (Å)

11.9516

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

556.457

Density (g/cm3)

4.352

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-845.7 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Sc3(Si2Ni)2

1 entry found

Compounds with the same elements: Sc-Si-Ni

12 entries found

Binary compounds in Sc-Si system

No entries found

Binary compounds in Sc-Ni system

7 entries found

Binary compounds in Si-Ni system

11 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 Sc 4c 0.750000 0.980444 0.813510 -0.00 . .
2 Sc 4c 0.250000 0.019556 0.186490 -0.00 . .
3 Sc 4c 0.750000 0.480444 0.686490 -0.00 . .
4 Sc 4c 0.250000 0.519556 0.313510 -0.00 . .
5 Sc 4c 0.750000 0.752683 0.651144 -0.00 . .
6 Sc 4c 0.250000 0.247317 0.348856 -0.00 . .
7 Sc 4c 0.750000 0.252683 0.848856 -0.00 . .
8 Sc 4c 0.250000 0.747317 0.151144 -0.00 . .
9 Sc 4c 0.750000 0.695770 0.920008 -0.00 . .
10 Sc 4c 0.250000 0.304230 0.079992 -0.00 . .
11 Sc 4c 0.750000 0.195770 0.579992 -0.00 . .
12 Sc 4c 0.250000 0.804230 0.420008 -0.00 . .
13 Si 4c 0.750000 0.941637 0.532255 0.00 . .
14 Si 4c 0.250000 0.058363 0.467745 0.00 . .
15 Si 4c 0.750000 0.441637 0.967745 0.00 . .
16 Si 4c 0.250000 0.558363 0.032255 0.00 . .
17 Si 4c 0.750000 0.892101 0.063798 0.00 . .
18 Si 4c 0.250000 0.107899 0.936202 0.00 . .
19 Si 4c 0.750000 0.392101 0.436202 0.00 . .
20 Si 4c 0.250000 0.607899 0.563798 0.00 . .
21 Si 4c 0.750000 0.877777 0.266838 0.00 . .
22 Si 4c 0.250000 0.122223 0.733162 0.00 . .
23 Si 4c 0.750000 0.377777 0.233162 0.00 . .
24 Si 4c 0.250000 0.622223 0.766838 0.00 . .
25 Si 4c 0.750000 0.673563 0.297670 0.00 . .
26 Si 4c 0.250000 0.326437 0.702330 0.00 . .
27 Si 4c 0.750000 0.173563 0.202330 0.00 . .
28 Si 4c 0.250000 0.826437 0.797670 0.00 . .
29 Ni 4c 0.750000 0.550514 0.134293 0.00 . .
30 Ni 4c 0.250000 0.449486 0.865707 0.00 . .
31 Ni 4c 0.750000 0.050514 0.365707 0.00 . .
32 Ni 4c 0.250000 0.949486 0.634293 0.00 . .
33 Ni 4c 0.750000 0.590919 0.472649 0.00 . .
34 Ni 4c 0.250000 0.409081 0.527351 0.00 . .
35 Ni 4c 0.750000 0.090919 0.027351 0.00 . .
36 Ni 4c 0.250000 0.909081 0.972649 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 Sc 4c 2 Sc 4c 7.35 .
1 Sc 4c 3 Sc 4c 2.51 .
1 Sc 4c 4 Sc 4c 8.55 .
1 Sc 4c 5 Sc 4c 2.14 .
1 Sc 4c 6 Sc 4c 8.13 .
1 Sc 4c 7 Sc 4c 1.17 .
1 Sc 4c 8 Sc 4c 7.16 .
1 Sc 4c 9 Sc 4c 1.71 .
1 Sc 4c 10 Sc 4c 6.77 .
1 Sc 4c 11 Sc 4c 2.92 .
1 Sc 4c 12 Sc 4c 7.53 .
1 Sc 4c 13 Si 4c 3.37 .
1 Sc 4c 14 Si 4c 7.16 .
1 Sc 4c 15 Si 4c 2.60 .
1 Sc 4c 16 Si 4c 6.61 .
1 Sc 4c 17 Si 4c 3.01 .
1 Sc 4c 18 Si 4c 6.04 .
1 Sc 4c 19 Si 4c 4.80 .
1 Sc 4c 20 Si 4c 6.72 .
1 Sc 4c 21 Si 4c 5.43 .
1 Sc 4c 22 Si 4c 5.94 .
1 Sc 4c 23 Si 4c 5.26 .
1 Sc 4c 24 Si 4c 6.03 .
1 Sc 4c 25 Si 4c 5.91 .
1 Sc 4c 26 Si 4c 6.14 .
1 Sc 4c 27 Si 4c 4.71 .
1 Sc 4c 28 Si 4c 5.87 .
1 Sc 4c 29 Ni 4c 4.20 .
1 Sc 4c 30 Ni 4c 6.16 .
1 Sc 4c 31 Ni 4c 5.36 .
1 Sc 4c 32 Ni 4c 6.22 .
1 Sc 4c 33 Ni 4c 4.36 .
1 Sc 4c 34 Ni 4c 6.98 .
1 Sc 4c 35 Ni 4c 2.59 .
1 Sc 4c 36 Ni 4c 6.15 .
2 Sc 4c 3 Sc 4c 8.55 .
2 Sc 4c 4 Sc 4c 2.51 .
2 Sc 4c 5 Sc 4c 8.13 .
2 Sc 4c 6 Sc 4c 2.14 .
2 Sc 4c 7 Sc 4c 7.16 .
2 Sc 4c 8 Sc 4c 1.17 .
2 Sc 4c 9 Sc 4c 6.77 .
2 Sc 4c 10 Sc 4c 1.71 .
2 Sc 4c 11 Sc 4c 7.53 .
2 Sc 4c 12 Sc 4c 2.92 .
2 Sc 4c 13 Si 4c 7.16 .
2 Sc 4c 14 Si 4c 3.37 .
2 Sc 4c 15 Si 4c 6.61 .
2 Sc 4c 16 Si 4c 2.60 .
2 Sc 4c 17 Si 4c 6.04 .
2 Sc 4c 18 Si 4c 3.01 .
2 Sc 4c 19 Si 4c 6.72 .
2 Sc 4c 20 Si 4c 4.80 .
2 Sc 4c 21 Si 4c 5.94 .
2 Sc 4c 22 Si 4c 5.43 .
2 Sc 4c 23 Si 4c 6.03 .
2 Sc 4c 24 Si 4c 5.26 .
2 Sc 4c 25 Si 4c 6.14 .
2 Sc 4c 26 Si 4c 5.91 .
2 Sc 4c 27 Si 4c 5.87 .
2 Sc 4c 28 Si 4c 4.71 .
2 Sc 4c 29 Ni 4c 6.16 .
2 Sc 4c 30 Ni 4c 4.20 .
2 Sc 4c 31 Ni 4c 6.22 .
2 Sc 4c 32 Ni 4c 5.36 .
2 Sc 4c 33 Ni 4c 6.98 .
2 Sc 4c 34 Ni 4c 4.36 .
2 Sc 4c 35 Ni 4c 6.15 .
2 Sc 4c 36 Ni 4c 2.59 .
3 Sc 4c 4 Sc 4c 7.35 .
3 Sc 4c 5 Sc 4c 1.17 .
3 Sc 4c 6 Sc 4c 7.16 .
3 Sc 4c 7 Sc 4c 2.14 .
3 Sc 4c 8 Sc 4c 8.13 .
3 Sc 4c 9 Sc 4c 2.92 .
3 Sc 4c 10 Sc 4c 7.53 .
3 Sc 4c 11 Sc 4c 1.71 .
3 Sc 4c 12 Sc 4c 6.77 .
3 Sc 4c 13 Si 4c 2.60 .
3 Sc 4c 14 Si 4c 6.61 .
3 Sc 4c 15 Si 4c 3.37 .
3 Sc 4c 16 Si 4c 7.16 .
3 Sc 4c 17 Si 4c 4.80 .
3 Sc 4c 18 Si 4c 6.72 .
3 Sc 4c 19 Si 4c 3.01 .
3 Sc 4c 20 Si 4c 6.04 .
3 Sc 4c 21 Si 4c 5.26 .
3 Sc 4c 22 Si 4c 6.03 .
3 Sc 4c 23 Si 4c 5.43 .
3 Sc 4c 24 Si 4c 5.94 .
3 Sc 4c 25 Si 4c 4.71 .
3 Sc 4c 26 Si 4c 5.87 .
3 Sc 4c 27 Si 4c 5.91 .
3 Sc 4c 28 Si 4c 6.14 .
3 Sc 4c 29 Ni 4c 5.36 .
3 Sc 4c 30 Ni 4c 6.22 .
3 Sc 4c 31 Ni 4c 4.20 .
3 Sc 4c 32 Ni 4c 6.16 .
3 Sc 4c 33 Ni 4c 2.59 .
3 Sc 4c 34 Ni 4c 6.15 .
3 Sc 4c 35 Ni 4c 4.36 .
3 Sc 4c 36 Ni 4c 6.98 .
4 Sc 4c 5 Sc 4c 7.16 .
4 Sc 4c 6 Sc 4c 1.17 .
4 Sc 4c 7 Sc 4c 8.13 .
4 Sc 4c 8 Sc 4c 2.14 .
4 Sc 4c 9 Sc 4c 7.53 .
4 Sc 4c 10 Sc 4c 2.92 .
4 Sc 4c 11 Sc 4c 6.77 .
4 Sc 4c 12 Sc 4c 1.71 .
4 Sc 4c 13 Si 4c 6.61 .
4 Sc 4c 14 Si 4c 2.60 .
4 Sc 4c 15 Si 4c 7.16 .
4 Sc 4c 16 Si 4c 3.37 .
4 Sc 4c 17 Si 4c 6.72 .
4 Sc 4c 18 Si 4c 4.80 .
4 Sc 4c 19 Si 4c 6.04 .
4 Sc 4c 20 Si 4c 3.01 .
4 Sc 4c 21 Si 4c 6.03 .
4 Sc 4c 22 Si 4c 5.26 .
4 Sc 4c 23 Si 4c 5.94 .
4 Sc 4c 24 Si 4c 5.43 .
4 Sc 4c 25 Si 4c 5.87 .
4 Sc 4c 26 Si 4c 4.71 .
4 Sc 4c 27 Si 4c 6.14 .
4 Sc 4c 28 Si 4c 5.91 .
4 Sc 4c 29 Ni 4c 6.22 .
4 Sc 4c 30 Ni 4c 5.36 .
4 Sc 4c 31 Ni 4c 6.16 .
4 Sc 4c 32 Ni 4c 4.20 .
4 Sc 4c 33 Ni 4c 6.15 .
4 Sc 4c 34 Ni 4c 2.59 .
4 Sc 4c 35 Ni 4c 6.98 .
4 Sc 4c 36 Ni 4c 4.36 .
5 Sc 4c 6 Sc 4c 7.14 .
5 Sc 4c 7 Sc 4c 3.09 .
5 Sc 4c 8 Sc 4c 8.35 .
5 Sc 4c 9 Sc 4c 3.22 .
5 Sc 4c 10 Sc 4c 7.97 .
5 Sc 4c 11 Sc 4c 1.96 .
5 Sc 4c 12 Sc 4c 6.46 .
5 Sc 4c 13 Si 4c 1.61 .
5 Sc 4c 14 Si 4c 6.35 .
5 Sc 4c 15 Si 4c 3.98 .
5 Sc 4c 16 Si 4c 7.44 .
5 Sc 4c 17 Si 4c 4.96 .
5 Sc 4c 18 Si 4c 6.91 .
5 Sc 4c 19 Si 4c 2.94 .
5 Sc 4c 20 Si 4c 5.96 .
5 Sc 4c 21 Si 4c 4.62 .
5 Sc 4c 22 Si 4c 6.10 .
5 Sc 4c 23 Si 4c 5.21 .
5 Sc 4c 24 Si 4c 6.02 .
5 Sc 4c 25 Si 4c 4.24 .
5 Sc 4c 26 Si 4c 6.11 .
5 Sc 4c 27 Si 4c 5.62 .
5 Sc 4c 28 Si 4c 6.10 .
5 Sc 4c 29 Ni 4c 5.83 .
5 Sc 4c 30 Ni 4c 6.49 .
5 Sc 4c 31 Ni 4c 3.61 .
5 Sc 4c 32 Ni 4c 5.89 .
5 Sc 4c 33 Ni 4c 2.23 .
5 Sc 4c 34 Ni 4c 6.18 .
5 Sc 4c 35 Ni 4c 4.69 .
5 Sc 4c 36 Ni 4c 7.02 .
6 Sc 4c 7 Sc 4c 8.35 .
6 Sc 4c 8 Sc 4c 3.09 .
6 Sc 4c 9 Sc 4c 7.97 .
6 Sc 4c 10 Sc 4c 3.22 .
6 Sc 4c 11 Sc 4c 6.46 .
6 Sc 4c 12 Sc 4c 1.96 .
6 Sc 4c 13 Si 4c 6.35 .
6 Sc 4c 14 Si 4c 1.61 .
6 Sc 4c 15 Si 4c 7.44 .
6 Sc 4c 16 Si 4c 3.98 .
6 Sc 4c 17 Si 4c 6.91 .
6 Sc 4c 18 Si 4c 4.96 .
6 Sc 4c 19 Si 4c 5.96 .
6 Sc 4c 20 Si 4c 2.94 .
6 Sc 4c 21 Si 4c 6.10 .
6 Sc 4c 22 Si 4c 4.62 .
6 Sc 4c 23 Si 4c 6.02 .
6 Sc 4c 24 Si 4c 5.21 .
6 Sc 4c 25 Si 4c 6.11 .
6 Sc 4c 26 Si 4c 4.24 .
6 Sc 4c 27 Si 4c 6.10 .
6 Sc 4c 28 Si 4c 5.62 .
6 Sc 4c 29 Ni 4c 6.49 .
6 Sc 4c 30 Ni 4c 5.83 .
6 Sc 4c 31 Ni 4c 5.89 .
6 Sc 4c 32 Ni 4c 3.61 .
6 Sc 4c 33 Ni 4c 6.18 .
6 Sc 4c 34 Ni 4c 2.23 .
6 Sc 4c 35 Ni 4c 7.02 .
6 Sc 4c 36 Ni 4c 4.69 .
7 Sc 4c 8 Sc 4c 7.14 .
7 Sc 4c 9 Sc 4c 1.96 .
7 Sc 4c 10 Sc 4c 6.46 .
7 Sc 4c 11 Sc 4c 3.22 .
7 Sc 4c 12 Sc 4c 7.97 .
7 Sc 4c 13 Si 4c 3.98 .
7 Sc 4c 14 Si 4c 7.44 .
7 Sc 4c 15 Si 4c 1.61 .
7 Sc 4c 16 Si 4c 6.35 .
7 Sc 4c 17 Si 4c 2.94 .
7 Sc 4c 18 Si 4c 5.96 .
7 Sc 4c 19 Si 4c 4.96 .
7 Sc 4c 20 Si 4c 6.91 .
7 Sc 4c 21 Si 4c 5.21 .
7 Sc 4c 22 Si 4c 6.02 .
7 Sc 4c 23 Si 4c 4.62 .
7 Sc 4c 24 Si 4c 6.10 .
7 Sc 4c 25 Si 4c 5.62 .
7 Sc 4c 26 Si 4c 6.10 .
7 Sc 4c 27 Si 4c 4.24 .
7 Sc 4c 28 Si 4c 6.11 .
7 Sc 4c 29 Ni 4c 3.61 .
7 Sc 4c 30 Ni 4c 5.89 .
7 Sc 4c 31 Ni 4c 5.83 .
7 Sc 4c 32 Ni 4c 6.49 .
7 Sc 4c 33 Ni 4c 4.69 .
7 Sc 4c 34 Ni 4c 7.02 .
7 Sc 4c 35 Ni 4c 2.23 .
7 Sc 4c 36 Ni 4c 6.18 .
8 Sc 4c 9 Sc 4c 6.46 .
8 Sc 4c 10 Sc 4c 1.96 .
8 Sc 4c 11 Sc 4c 7.97 .
8 Sc 4c 12 Sc 4c 3.22 .
8 Sc 4c 13 Si 4c 7.44 .
8 Sc 4c 14 Si 4c 3.98 .
8 Sc 4c 15 Si 4c 6.35 .
8 Sc 4c 16 Si 4c 1.61 .
8 Sc 4c 17 Si 4c 5.96 .
8 Sc 4c 18 Si 4c 2.94 .
8 Sc 4c 19 Si 4c 6.91 .
8 Sc 4c 20 Si 4c 4.96 .
8 Sc 4c 21 Si 4c 6.02 .
8 Sc 4c 22 Si 4c 5.21 .
8 Sc 4c 23 Si 4c 6.10 .
8 Sc 4c 24 Si 4c 4.62 .
8 Sc 4c 25 Si 4c 6.10 .
8 Sc 4c 26 Si 4c 5.62 .
8 Sc 4c 27 Si 4c 6.11 .
8 Sc 4c 28 Si 4c 4.24 .
8 Sc 4c 29 Ni 4c 5.89 .
8 Sc 4c 30 Ni 4c 3.61 .
8 Sc 4c 31 Ni 4c 6.49 .
8 Sc 4c 32 Ni 4c 5.83 .
8 Sc 4c 33 Ni 4c 7.02 .
8 Sc 4c 34 Ni 4c 4.69 .
8 Sc 4c 35 Ni 4c 6.18 .
8 Sc 4c 36 Ni 4c 2.23 .
9 Sc 4c 10 Sc 4c 6.34 .
9 Sc 4c 11 Sc 4c 4.53 .
9 Sc 4c 12 Sc 4c 8.36 .
9 Sc 4c 13 Si 4c 4.74 .
9 Sc 4c 14 Si 4c 8.09 .
9 Sc 4c 15 Si 4c 1.16 .
9 Sc 4c 16 Si 4c 6.01 .
9 Sc 4c 17 Si 4c 1.89 .
9 Sc 4c 18 Si 4c 6.07 .
9 Sc 4c 19 Si 4c 5.91 .
9 Sc 4c 20 Si 4c 7.23 .
9 Sc 4c 21 Si 4c 4.21 .
9 Sc 4c 22 Si 4c 6.48 .
9 Sc 4c 23 Si 4c 3.95 .
9 Sc 4c 24 Si 4c 6.12 .
9 Sc 4c 25 Si 4c 4.51 .
9 Sc 4c 26 Si 4c 6.56 .
9 Sc 4c 27 Si 4c 3.88 .
9 Sc 4c 28 Si 4c 6.04 .
9 Sc 4c 29 Ni 4c 2.63 .
9 Sc 4c 30 Ni 4c 5.95 .
9 Sc 4c 31 Ni 4c 5.51 .
9 Sc 4c 32 Ni 4c 6.84 .
9 Sc 4c 33 Ni 4c 5.36 .
9 Sc 4c 34 Ni 4c 7.58 .
9 Sc 4c 35 Ni 4c 2.03 .
9 Sc 4c 36 Ni 4c 5.93 .
10 Sc 4c 11 Sc 4c 8.36 .
10 Sc 4c 12 Sc 4c 4.53 .
10 Sc 4c 13 Si 4c 8.09 .
10 Sc 4c 14 Si 4c 4.74 .
10 Sc 4c 15 Si 4c 6.01 .
10 Sc 4c 16 Si 4c 1.16 .
10 Sc 4c 17 Si 4c 6.07 .
10 Sc 4c 18 Si 4c 1.89 .
10 Sc 4c 19 Si 4c 7.23 .
10 Sc 4c 20 Si 4c 5.91 .
10 Sc 4c 21 Si 4c 6.48 .
10 Sc 4c 22 Si 4c 4.21 .
10 Sc 4c 23 Si 4c 6.12 .
10 Sc 4c 24 Si 4c 3.95 .
10 Sc 4c 25 Si 4c 6.56 .
10 Sc 4c 26 Si 4c 4.51 .
10 Sc 4c 27 Si 4c 6.04 .
10 Sc 4c 28 Si 4c 3.88 .
10 Sc 4c 29 Ni 4c 5.95 .
10 Sc 4c 30 Ni 4c 2.63 .
10 Sc 4c 31 Ni 4c 6.84 .
10 Sc 4c 32 Ni 4c 5.51 .
10 Sc 4c 33 Ni 4c 7.58 .
10 Sc 4c 34 Ni 4c 5.36 .
10 Sc 4c 35 Ni 4c 5.93 .
10 Sc 4c 36 Ni 4c 2.03 .
11 Sc 4c 12 Sc 4c 6.34 .
11 Sc 4c 13 Si 4c 1.16 .
11 Sc 4c 14 Si 4c 6.01 .
11 Sc 4c 15 Si 4c 4.74 .
11 Sc 4c 16 Si 4c 8.09 .
11 Sc 4c 17 Si 4c 5.91 .
11 Sc 4c 18 Si 4c 7.23 .
11 Sc 4c 19 Si 4c 1.89 .
11 Sc 4c 20 Si 4c 6.07 .
11 Sc 4c 21 Si 4c 3.95 .
11 Sc 4c 22 Si 4c 6.12 .
11 Sc 4c 23 Si 4c 4.21 .
11 Sc 4c 24 Si 4c 6.48 .
11 Sc 4c 25 Si 4c 3.88 .
11 Sc 4c 26 Si 4c 6.04 .
11 Sc 4c 27 Si 4c 4.51 .
11 Sc 4c 28 Si 4c 6.56 .
11 Sc 4c 29 Ni 4c 5.51 .
11 Sc 4c 30 Ni 4c 6.84 .
11 Sc 4c 31 Ni 4c 2.63 .
11 Sc 4c 32 Ni 4c 5.95 .
11 Sc 4c 33 Ni 4c 2.03 .
11 Sc 4c 34 Ni 4c 5.93 .
11 Sc 4c 35 Ni 4c 5.36 .
11 Sc 4c 36 Ni 4c 7.58 .
12 Sc 4c 13 Si 4c 6.01 .
12 Sc 4c 14 Si 4c 1.16 .
12 Sc 4c 15 Si 4c 8.09 .
12 Sc 4c 16 Si 4c 4.74 .
12 Sc 4c 17 Si 4c 7.23 .
12 Sc 4c 18 Si 4c 5.91 .
12 Sc 4c 19 Si 4c 6.07 .
12 Sc 4c 20 Si 4c 1.89 .
12 Sc 4c 21 Si 4c 6.12 .
12 Sc 4c 22 Si 4c 3.95 .
12 Sc 4c 23 Si 4c 6.48 .
12 Sc 4c 24 Si 4c 4.21 .
12 Sc 4c 25 Si 4c 6.04 .
12 Sc 4c 26 Si 4c 3.88 .
12 Sc 4c 27 Si 4c 6.56 .
12 Sc 4c 28 Si 4c 4.51 .
12 Sc 4c 29 Ni 4c 6.84 .
12 Sc 4c 30 Ni 4c 5.51 .
12 Sc 4c 31 Ni 4c 5.95 .
12 Sc 4c 32 Ni 4c 2.63 .
12 Sc 4c 33 Ni 4c 5.93 .
12 Sc 4c 34 Ni 4c 2.03 .
12 Sc 4c 35 Ni 4c 7.58 .
12 Sc 4c 36 Ni 4c 5.36 .
13 Si 4c 14 Si 4c 5.91 .
13 Si 4c 15 Si 4c 5.57 .
13 Si 4c 16 Si 4c 8.49 .
13 Si 4c 17 Si 4c 5.60 .
13 Si 4c 18 Si 4c 7.60 .
13 Si 4c 19 Si 4c 2.13 .
13 Si 4c 20 Si 4c 6.00 .
13 Si 4c 21 Si 4c 3.18 .
13 Si 4c 22 Si 4c 6.35 .
13 Si 4c 23 Si 4c 3.98 .
13 Si 4c 24 Si 4c 6.60 .
13 Si 4c 25 Si 4c 3.00 .
13 Si 4c 26 Si 4c 6.37 .
13 Si 4c 27 Si 4c 4.05 .
13 Si 4c 28 Si 4c 6.66 .
13 Si 4c 29 Ni 4c 5.01 .
13 Si 4c 30 Ni 4c 7.34 .
13 Si 4c 31 Ni 4c 2.04 .
13 Si 4c 32 Ni 4c 5.96 .
13 Si 4c 33 Ni 4c 1.57 .
13 Si 4c 34 Ni 4c 6.13 .
13 Si 4c 35 Ni 4c 5.95 .
13 Si 4c 36 Ni 4c 7.86 .
14 Si 4c 15 Si 4c 8.49 .
14 Si 4c 16 Si 4c 5.57 .
14 Si 4c 17 Si 4c 7.60 .
14 Si 4c 18 Si 4c 5.60 .
14 Si 4c 19 Si 4c 6.00 .
14 Si 4c 20 Si 4c 2.13 .
14 Si 4c 21 Si 4c 6.35 .
14 Si 4c 22 Si 4c 3.18 .
14 Si 4c 23 Si 4c 6.60 .
14 Si 4c 24 Si 4c 3.98 .
14 Si 4c 25 Si 4c 6.37 .
14 Si 4c 26 Si 4c 3.00 .
14 Si 4c 27 Si 4c 6.66 .
14 Si 4c 28 Si 4c 4.05 .
14 Si 4c 29 Ni 4c 7.34 .
14 Si 4c 30 Ni 4c 5.01 .
14 Si 4c 31 Ni 4c 5.96 .
14 Si 4c 32 Ni 4c 2.04 .
14 Si 4c 33 Ni 4c 6.13 .
14 Si 4c 34 Ni 4c 1.57 .
14 Si 4c 35 Ni 4c 7.86 .
14 Si 4c 36 Ni 4c 5.95 .
15 Si 4c 16 Si 4c 5.91 .
15 Si 4c 17 Si 4c 2.13 .
15 Si 4c 18 Si 4c 6.00 .
15 Si 4c 19 Si 4c 5.60 .
15 Si 4c 20 Si 4c 7.60 .
15 Si 4c 21 Si 4c 3.98 .
15 Si 4c 22 Si 4c 6.60 .
15 Si 4c 23 Si 4c 3.18 .
15 Si 4c 24 Si 4c 6.35 .
15 Si 4c 25 Si 4c 4.05 .
15 Si 4c 26 Si 4c 6.66 .
15 Si 4c 27 Si 4c 3.00 .
15 Si 4c 28 Si 4c 6.37 .
15 Si 4c 29 Ni 4c 2.04 .
15 Si 4c 30 Ni 4c 5.96 .
15 Si 4c 31 Ni 4c 5.01 .
15 Si 4c 32 Ni 4c 7.34 .
15 Si 4c 33 Ni 4c 5.95 .
15 Si 4c 34 Ni 4c 7.86 .
15 Si 4c 35 Ni 4c 1.57 .
15 Si 4c 36 Ni 4c 6.13 .
16 Si 4c 17 Si 4c 6.00 .
16 Si 4c 18 Si 4c 2.13 .
16 Si 4c 19 Si 4c 7.60 .
16 Si 4c 20 Si 4c 5.60 .
16 Si 4c 21 Si 4c 6.60 .
16 Si 4c 22 Si 4c 3.98 .
16 Si 4c 23 Si 4c 6.35 .
16 Si 4c 24 Si 4c 3.18 .
16 Si 4c 25 Si 4c 6.66 .
16 Si 4c 26 Si 4c 4.05 .
16 Si 4c 27 Si 4c 6.37 .
16 Si 4c 28 Si 4c 3.00 .
16 Si 4c 29 Ni 4c 5.96 .
16 Si 4c 30 Ni 4c 2.04 .
16 Si 4c 31 Ni 4c 7.34 .
16 Si 4c 32 Ni 4c 5.01 .
16 Si 4c 33 Ni 4c 7.86 .
16 Si 4c 34 Ni 4c 5.95 .
16 Si 4c 35 Ni 4c 6.13 .
16 Si 4c 36 Ni 4c 1.57 .
17 Si 4c 18 Si 4c 6.09 .
17 Si 4c 19 Si 4c 4.88 .
17 Si 4c 20 Si 4c 8.43 .
17 Si 4c 21 Si 4c 2.43 .
17 Si 4c 22 Si 4c 7.11 .
17 Si 4c 23 Si 4c 2.80 .
17 Si 4c 24 Si 4c 6.92 .
17 Si 4c 25 Si 4c 2.93 .
17 Si 4c 26 Si 4c 7.47 .
17 Si 4c 27 Si 4c 2.00 .
17 Si 4c 28 Si 4c 6.65 .
17 Si 4c 29 Ni 4c 1.60 .
17 Si 4c 30 Ni 4c 6.54 .
17 Si 4c 31 Ni 4c 3.66 .
17 Si 4c 32 Ni 4c 7.78 .
17 Si 4c 33 Ni 4c 5.03 .
17 Si 4c 34 Ni 4c 8.27 .
17 Si 4c 35 Ni 4c 0.90 .
17 Si 4c 36 Ni 4c 5.94 .
18 Si 4c 19 Si 4c 8.43 .
18 Si 4c 20 Si 4c 4.88 .
18 Si 4c 21 Si 4c 7.11 .
18 Si 4c 22 Si 4c 2.43 .
18 Si 4c 23 Si 4c 6.92 .
18 Si 4c 24 Si 4c 2.80 .
18 Si 4c 25 Si 4c 7.47 .
18 Si 4c 26 Si 4c 2.93 .
18 Si 4c 27 Si 4c 6.65 .
18 Si 4c 28 Si 4c 2.00 .
18 Si 4c 29 Ni 4c 6.54 .
18 Si 4c 30 Ni 4c 1.60 .
18 Si 4c 31 Ni 4c 7.78 .
18 Si 4c 32 Ni 4c 3.66 .
18 Si 4c 33 Ni 4c 8.27 .
18 Si 4c 34 Ni 4c 5.03 .
18 Si 4c 35 Ni 4c 5.94 .
18 Si 4c 36 Ni 4c 0.90 .
19 Si 4c 20 Si 4c 6.09 .
19 Si 4c 21 Si 4c 2.80 .
19 Si 4c 22 Si 4c 6.92 .
19 Si 4c 23 Si 4c 2.43 .
19 Si 4c 24 Si 4c 7.11 .
19 Si 4c 25 Si 4c 2.00 .
19 Si 4c 26 Si 4c 6.65 .
19 Si 4c 27 Si 4c 2.93 .
19 Si 4c 28 Si 4c 7.47 .
19 Si 4c 29 Ni 4c 3.66 .
19 Si 4c 30 Ni 4c 7.78 .
19 Si 4c 31 Ni 4c 1.60 .
19 Si 4c 32 Ni 4c 6.54 .
19 Si 4c 33 Ni 4c 0.90 .
19 Si 4c 34 Ni 4c 5.94 .
19 Si 4c 35 Ni 4c 5.03 .
19 Si 4c 36 Ni 4c 8.27 .
20 Si 4c 21 Si 4c 6.92 .
20 Si 4c 22 Si 4c 2.80 .
20 Si 4c 23 Si 4c 7.11 .
20 Si 4c 24 Si 4c 2.43 .
20 Si 4c 25 Si 4c 6.65 .
20 Si 4c 26 Si 4c 2.00 .
20 Si 4c 27 Si 4c 7.47 .
20 Si 4c 28 Si 4c 2.93 .
20 Si 4c 29 Ni 4c 7.78 .
20 Si 4c 30 Ni 4c 3.66 .
20 Si 4c 31 Ni 4c 6.54 .
20 Si 4c 32 Ni 4c 1.60 .
20 Si 4c 33 Ni 4c 5.94 .
20 Si 4c 34 Ni 4c 0.90 .
20 Si 4c 35 Ni 4c 8.27 .
20 Si 4c 36 Ni 4c 5.03 .
21 Si 4c 22 Si 4c 8.13 .
21 Si 4c 23 Si 4c 2.03 .
21 Si 4c 24 Si 4c 8.42 .
21 Si 4c 25 Si 4c 0.89 .
21 Si 4c 26 Si 4c 8.02 .
21 Si 4c 27 Si 4c 1.41 .
21 Si 4c 28 Si 4c 8.10 .
21 Si 4c 29 Ni 4c 2.05 .
21 Si 4c 30 Ni 4c 7.74 .
21 Si 4c 31 Ni 4c 1.37 .
21 Si 4c 32 Ni 4c 7.31 .
21 Si 4c 33 Ni 4c 2.71 .
21 Si 4c 34 Ni 4c 6.87 .
21 Si 4c 35 Ni 4c 2.99 .
21 Si 4c 36 Ni 4c 6.82 .
22 Si 4c 23 Si 4c 8.42 .
22 Si 4c 24 Si 4c 2.03 .
22 Si 4c 25 Si 4c 8.02 .
22 Si 4c 26 Si 4c 0.89 .
22 Si 4c 27 Si 4c 8.10 .
22 Si 4c 28 Si 4c 1.41 .
22 Si 4c 29 Ni 4c 7.74 .
22 Si 4c 30 Ni 4c 2.05 .
22 Si 4c 31 Ni 4c 7.31 .
22 Si 4c 32 Ni 4c 1.37 .
22 Si 4c 33 Ni 4c 6.87 .
22 Si 4c 34 Ni 4c 2.71 .
22 Si 4c 35 Ni 4c 6.82 .
22 Si 4c 36 Ni 4c 2.99 .
23 Si 4c 24 Si 4c 8.13 .
23 Si 4c 25 Si 4c 1.41 .
23 Si 4c 26 Si 4c 8.10 .
23 Si 4c 27 Si 4c 0.89 .
23 Si 4c 28 Si 4c 8.02 .
23 Si 4c 29 Ni 4c 1.37 .
23 Si 4c 30 Ni 4c 7.31 .
23 Si 4c 31 Ni 4c 2.05 .
23 Si 4c 32 Ni 4c 7.74 .
23 Si 4c 33 Ni 4c 2.99 .
23 Si 4c 34 Ni 4c 6.82 .
23 Si 4c 35 Ni 4c 2.71 .
23 Si 4c 36 Ni 4c 6.87 .
24 Si 4c 25 Si 4c 8.10 .
24 Si 4c 26 Si 4c 1.41 .
24 Si 4c 27 Si 4c 8.02 .
24 Si 4c 28 Si 4c 0.89 .
24 Si 4c 29 Ni 4c 7.31 .
24 Si 4c 30 Ni 4c 1.37 .
24 Si 4c 31 Ni 4c 7.74 .
24 Si 4c 32 Ni 4c 2.05 .
24 Si 4c 33 Ni 4c 6.82 .
24 Si 4c 34 Ni 4c 2.99 .
24 Si 4c 35 Ni 4c 6.87 .
24 Si 4c 36 Ni 4c 2.71 .
25 Si 4c 26 Si 4c 7.71 .
25 Si 4c 27 Si 4c 2.30 .
25 Si 4c 28 Si 4c 8.38 .
25 Si 4c 29 Ni 4c 2.01 .
25 Si 4c 30 Ni 4c 7.84 .
25 Si 4c 31 Ni 4c 1.71 .
25 Si 4c 32 Ni 4c 7.17 .
25 Si 4c 33 Ni 4c 2.12 .
25 Si 4c 34 Ni 4c 6.54 .
25 Si 4c 35 Ni 4c 3.63 .
25 Si 4c 36 Ni 4c 7.07 .
26 Si 4c 27 Si 4c 8.38 .
26 Si 4c 28 Si 4c 2.30 .
26 Si 4c 29 Ni 4c 7.84 .
26 Si 4c 30 Ni 4c 2.01 .
26 Si 4c 31 Ni 4c 7.17 .
26 Si 4c 32 Ni 4c 1.71 .
26 Si 4c 33 Ni 4c 6.54 .
26 Si 4c 34 Ni 4c 2.12 .
26 Si 4c 35 Ni 4c 7.07 .
26 Si 4c 36 Ni 4c 3.63 .
27 Si 4c 28 Si 4c 7.71 .
27 Si 4c 29 Ni 4c 1.71 .
27 Si 4c 30 Ni 4c 7.17 .
27 Si 4c 31 Ni 4c 2.01 .
27 Si 4c 32 Ni 4c 7.84 .
27 Si 4c 33 Ni 4c 3.63 .
27 Si 4c 34 Ni 4c 7.07 .
27 Si 4c 35 Ni 4c 2.12 .
27 Si 4c 36 Ni 4c 6.54 .
28 Si 4c 29 Ni 4c 7.17 .
28 Si 4c 30 Ni 4c 1.71 .
28 Si 4c 31 Ni 4c 7.84 .
28 Si 4c 32 Ni 4c 2.01 .
28 Si 4c 33 Ni 4c 7.07 .
28 Si 4c 34 Ni 4c 3.63 .
28 Si 4c 35 Ni 4c 6.54 .
28 Si 4c 36 Ni 4c 2.12 .
29 Ni 4c 30 Ni 4c 6.67 .
29 Ni 4c 31 Ni 4c 3.41 .
29 Ni 4c 32 Ni 4c 8.50 .
29 Ni 4c 33 Ni 4c 4.05 .
29 Ni 4c 34 Ni 4c 7.51 .
29 Ni 4c 35 Ni 4c 2.23 .
29 Ni 4c 36 Ni 4c 6.31 .
30 Ni 4c 31 Ni 4c 8.50 .
30 Ni 4c 32 Ni 4c 3.41 .
30 Ni 4c 33 Ni 4c 7.51 .
30 Ni 4c 34 Ni 4c 4.05 .
30 Ni 4c 35 Ni 4c 6.31 .
30 Ni 4c 36 Ni 4c 2.23 .
31 Ni 4c 32 Ni 4c 6.67 .
31 Ni 4c 33 Ni 4c 2.23 .
31 Ni 4c 34 Ni 4c 6.31 .
31 Ni 4c 35 Ni 4c 4.05 .
31 Ni 4c 36 Ni 4c 7.51 .
32 Ni 4c 33 Ni 4c 6.31 .
32 Ni 4c 34 Ni 4c 2.23 .
32 Ni 4c 35 Ni 4c 7.51 .
32 Ni 4c 36 Ni 4c 4.05 .
33 Ni 4c 34 Ni 4c 5.92 .
33 Ni 4c 35 Ni 4c 5.68 .
33 Ni 4c 36 Ni 4c 8.45 .
34 Ni 4c 35 Ni 4c 8.45 .
34 Ni 4c 36 Ni 4c 5.68 .
35 Ni 4c 36 Ni 4c 5.92 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-542486
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: