Material:

SiNi3Mo2

ID:

MMD-3257

Explore database:

Compounds with the same formula: SiNi3Mo2 (2 entries found)
Compounds with the same elements: Si-Ni-Mo (3 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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

SiNi3Mo2

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

7.5705

b (Å)

4.7743

c (Å)

8.1385

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

294.156

Density (g/cm3)

8.943

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-267.0 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: SiNi3Mo2

2 entries found

Compounds with the same elements: Si-Ni-Mo

3 entries found

Binary compounds in Si-Ni system

11 entries found

Binary compounds in Si-Mo system

No entries found

Binary compounds in Ni-Mo system

3 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 Si 4d 0.753384 0.582473 0.000000 -0.00 . .
2 Si 4d 0.246616 0.582473 0.000000 -0.00 . .
3 Si 4d 0.253384 0.082473 0.000000 -0.00 . .
4 Si 4d 0.746616 0.082473 0.000000 -0.00 . .
5 Ni 2a 0.000000 0.818195 0.000000 0.00 . .
6 Ni 2a 0.246041 0.415151 0.500000 0.00 . .
7 Ni 4e 0.753959 0.415151 0.500000 0.00 . .
8 Ni 4e 0.000000 0.169606 0.500000 0.00 . .
9 Ni 4e 0.000000 0.006663 0.241007 0.00 . .
10 Ni 4e 0.000000 0.006663 0.758993 0.00 . .
11 Ni 2b 0.500000 0.318195 0.000000 0.00 . .
12 Ni 2b 0.746041 0.915151 0.500000 0.00 . .
13 Ni 4c 0.253959 0.915151 0.500000 0.00 . .
14 Ni 4c 0.500000 0.669606 0.500000 0.00 . .
15 Ni 4c 0.500000 0.506663 0.241007 0.00 . .
16 Ni 4c 0.500000 0.506663 0.758993 0.00 . .
17 Mo 4c 0.000000 0.664927 0.682897 0.00 . .
18 Mo 4c 0.000000 0.336947 0.810915 -0.00 . .
19 Mo 4c 0.000000 0.336947 0.189085 -0.00 . .
20 Mo 4c 0.000000 0.664927 0.317103 0.00 . .
21 Mo 4c 0.500000 0.164927 0.682897 0.00 . .
22 Mo 4c 0.500000 0.836947 0.810915 -0.00 . .
23 Mo 4c 0.500000 0.836947 0.189085 -0.00 . .
24 Mo 4c 0.500000 0.164927 0.317103 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 4d 2 Si 4d 3.73 .
1 Si 4d 3 Si 4d 4.48 .
1 Si 4d 4 Si 4d 2.39 .
1 Si 4d 5 Ni 2a 2.18 .
1 Si 4d 6 Ni 2a 5.58 .
1 Si 4d 7 Ni 4e 4.15 .
1 Si 4d 8 Ni 4e 4.89 .
1 Si 4d 9 Ni 4e 3.38 .
1 Si 4d 10 Ni 4e 3.38 .
1 Si 4d 11 Ni 2b 2.30 .
1 Si 4d 12 Ni 2b 4.37 .
1 Si 4d 13 Ni 4c 5.78 .
1 Si 4d 14 Ni 4c 4.52 .
1 Si 4d 15 Ni 4c 2.77 .
1 Si 4d 16 Ni 4c 2.77 .
1 Si 4d 17 Mo 4c 3.21 .
1 Si 4d 18 Mo 4c 2.69 .
1 Si 4d 19 Mo 4c 2.69 .
1 Si 4d 20 Mo 4c 3.21 .
1 Si 4d 21 Mo 4c 3.78 .
1 Si 4d 22 Mo 4c 2.74 .
1 Si 4d 23 Mo 4c 2.74 .
1 Si 4d 24 Mo 4c 3.78 .
2 Si 4d 3 Si 4d 2.39 .
2 Si 4d 4 Si 4d 4.48 .
2 Si 4d 5 Ni 2a 2.18 .
2 Si 4d 6 Ni 2a 4.15 .
2 Si 4d 7 Ni 4e 5.58 .
2 Si 4d 8 Ni 4e 4.89 .
2 Si 4d 9 Ni 4e 3.38 .
2 Si 4d 10 Ni 4e 3.38 .
2 Si 4d 11 Ni 2b 2.30 .
2 Si 4d 12 Ni 2b 5.78 .
2 Si 4d 13 Ni 4c 4.37 .
2 Si 4d 14 Ni 4c 4.52 .
2 Si 4d 15 Ni 4c 2.77 .
2 Si 4d 16 Ni 4c 2.77 .
2 Si 4d 17 Mo 4c 3.21 .
2 Si 4d 18 Mo 4c 2.69 .
2 Si 4d 19 Mo 4c 2.69 .
2 Si 4d 20 Mo 4c 3.21 .
2 Si 4d 21 Mo 4c 3.78 .
2 Si 4d 22 Mo 4c 2.74 .
2 Si 4d 23 Mo 4c 2.74 .
2 Si 4d 24 Mo 4c 3.78 .
3 Si 4d 4 Si 4d 3.73 .
3 Si 4d 5 Ni 2a 2.30 .
3 Si 4d 6 Ni 2a 4.37 .
3 Si 4d 7 Ni 4e 5.78 .
3 Si 4d 8 Ni 4e 4.52 .
3 Si 4d 9 Ni 4e 2.77 .
3 Si 4d 10 Ni 4e 2.77 .
3 Si 4d 11 Ni 2b 2.18 .
3 Si 4d 12 Ni 2b 5.58 .
3 Si 4d 13 Ni 4c 4.15 .
3 Si 4d 14 Ni 4c 4.89 .
3 Si 4d 15 Ni 4c 3.38 .
3 Si 4d 16 Ni 4c 3.38 .
3 Si 4d 17 Mo 4c 3.78 .
3 Si 4d 18 Mo 4c 2.74 .
3 Si 4d 19 Mo 4c 2.74 .
3 Si 4d 20 Mo 4c 3.78 .
3 Si 4d 21 Mo 4c 3.21 .
3 Si 4d 22 Mo 4c 2.69 .
3 Si 4d 23 Mo 4c 2.69 .
3 Si 4d 24 Mo 4c 3.21 .
4 Si 4d 5 Ni 2a 2.30 .
4 Si 4d 6 Ni 2a 5.78 .
4 Si 4d 7 Ni 4e 4.37 .
4 Si 4d 8 Ni 4e 4.52 .
4 Si 4d 9 Ni 4e 2.77 .
4 Si 4d 10 Ni 4e 2.77 .
4 Si 4d 11 Ni 2b 2.18 .
4 Si 4d 12 Ni 2b 4.15 .
4 Si 4d 13 Ni 4c 5.58 .
4 Si 4d 14 Ni 4c 4.89 .
4 Si 4d 15 Ni 4c 3.38 .
4 Si 4d 16 Ni 4c 3.38 .
4 Si 4d 17 Mo 4c 3.78 .
4 Si 4d 18 Mo 4c 2.74 .
4 Si 4d 19 Mo 4c 2.74 .
4 Si 4d 20 Mo 4c 3.78 .
4 Si 4d 21 Mo 4c 3.21 .
4 Si 4d 22 Mo 4c 2.69 .
4 Si 4d 23 Mo 4c 2.69 .
4 Si 4d 24 Mo 4c 3.21 .
5 Ni 2a 6 Ni 2a 4.87 .
5 Ni 2a 7 Ni 4e 4.87 .
5 Ni 2a 8 Ni 4e 4.40 .
5 Ni 2a 9 Ni 4e 2.16 .
5 Ni 2a 10 Ni 4e 2.16 .
5 Ni 2a 11 Ni 2b 4.48 .
5 Ni 2a 12 Ni 2b 4.52 .
5 Ni 2a 13 Ni 4c 4.52 .
5 Ni 2a 14 Ni 4c 5.60 .
5 Ni 2a 15 Ni 4c 4.52 .
5 Ni 2a 16 Ni 4c 4.52 .
5 Ni 2a 17 Mo 4c 2.68 .
5 Ni 2a 18 Mo 4c 2.77 .
5 Ni 2a 19 Mo 4c 2.77 .
5 Ni 2a 20 Mo 4c 2.68 .
5 Ni 2a 21 Mo 4c 4.87 .
5 Ni 2a 22 Mo 4c 4.09 .
5 Ni 2a 23 Mo 4c 4.09 .
5 Ni 2a 24 Mo 4c 4.87 .
6 Ni 2a 7 Ni 4e 3.73 .
6 Ni 2a 8 Ni 4e 2.20 .
6 Ni 2a 9 Ni 4e 3.42 .
6 Ni 2a 10 Ni 4e 3.42 .
6 Ni 2a 11 Ni 2b 4.52 .
6 Ni 2a 12 Ni 2b 4.48 .
6 Ni 2a 13 Ni 4c 2.39 .
6 Ni 2a 14 Ni 4c 2.27 .
6 Ni 2a 15 Ni 4c 2.89 .
6 Ni 2a 16 Ni 4c 2.89 .
6 Ni 2a 17 Mo 4c 2.67 .
6 Ni 2a 18 Mo 4c 3.16 .
6 Ni 2a 19 Mo 4c 3.16 .
6 Ni 2a 20 Mo 4c 2.67 .
6 Ni 2a 21 Mo 4c 2.71 .
6 Ni 2a 22 Mo 4c 3.76 .
6 Ni 2a 23 Mo 4c 3.76 .
6 Ni 2a 24 Mo 4c 2.71 .
7 Ni 4e 8 Ni 4e 2.20 .
7 Ni 4e 9 Ni 4e 3.42 .
7 Ni 4e 10 Ni 4e 3.42 .
7 Ni 4e 11 Ni 2b 4.52 .
7 Ni 4e 12 Ni 2b 2.39 .
7 Ni 4e 13 Ni 4c 4.48 .
7 Ni 4e 14 Ni 4c 2.27 .
7 Ni 4e 15 Ni 4c 2.89 .
7 Ni 4e 16 Ni 4c 2.89 .
7 Ni 4e 17 Mo 4c 2.67 .
7 Ni 4e 18 Mo 4c 3.16 .
7 Ni 4e 19 Mo 4c 3.16 .
7 Ni 4e 20 Mo 4c 2.67 .
7 Ni 4e 21 Mo 4c 2.71 .
7 Ni 4e 22 Mo 4c 3.76 .
7 Ni 4e 23 Mo 4c 3.76 .
7 Ni 4e 24 Mo 4c 2.71 .
8 Ni 4e 9 Ni 4e 2.25 .
8 Ni 4e 10 Ni 4e 2.25 .
8 Ni 4e 11 Ni 2b 5.60 .
8 Ni 4e 12 Ni 2b 2.27 .
8 Ni 4e 13 Ni 4c 2.27 .
8 Ni 4e 14 Ni 4c 4.48 .
8 Ni 4e 15 Ni 4c 4.62 .
8 Ni 4e 16 Ni 4c 4.62 .
8 Ni 4e 17 Mo 4c 2.79 .
8 Ni 4e 18 Mo 4c 2.65 .
8 Ni 4e 19 Mo 4c 2.65 .
8 Ni 4e 20 Mo 4c 2.79 .
8 Ni 4e 21 Mo 4c 4.07 .
8 Ni 4e 22 Mo 4c 4.82 .
8 Ni 4e 23 Mo 4c 4.82 .
8 Ni 4e 24 Mo 4c 4.07 .
9 Ni 4e 10 Ni 4e 3.92 .
9 Ni 4e 11 Ni 2b 4.52 .
9 Ni 4e 12 Ni 2b 2.89 .
9 Ni 4e 13 Ni 4c 2.89 .
9 Ni 4e 14 Ni 4c 4.62 .
9 Ni 4e 15 Ni 4c 4.48 .
9 Ni 4e 16 Ni 4c 5.95 .
9 Ni 4e 17 Mo 4c 3.95 .
9 Ni 4e 18 Mo 4c 3.84 .
9 Ni 4e 19 Mo 4c 1.63 .
9 Ni 4e 20 Mo 4c 1.75 .
9 Ni 4e 21 Mo 4c 5.28 .
9 Ni 4e 22 Mo 4c 5.22 .
9 Ni 4e 23 Mo 4c 3.89 .
9 Ni 4e 24 Mo 4c 3.91 .
10 Ni 4e 11 Ni 2b 4.52 .
10 Ni 4e 12 Ni 2b 2.89 .
10 Ni 4e 13 Ni 4c 2.89 .
10 Ni 4e 14 Ni 4c 4.62 .
10 Ni 4e 15 Ni 4c 5.95 .
10 Ni 4e 16 Ni 4c 4.48 .
10 Ni 4e 17 Mo 4c 1.75 .
10 Ni 4e 18 Mo 4c 1.63 .
10 Ni 4e 19 Mo 4c 3.84 .
10 Ni 4e 20 Mo 4c 3.95 .
10 Ni 4e 21 Mo 4c 3.91 .
10 Ni 4e 22 Mo 4c 3.89 .
10 Ni 4e 23 Mo 4c 5.22 .
10 Ni 4e 24 Mo 4c 5.28 .
11 Ni 2b 12 Ni 2b 4.87 .
11 Ni 2b 13 Ni 4c 4.87 .
11 Ni 2b 14 Ni 4c 4.40 .
11 Ni 2b 15 Ni 4c 2.16 .
11 Ni 2b 16 Ni 4c 2.16 .
11 Ni 2b 17 Mo 4c 4.87 .
11 Ni 2b 18 Mo 4c 4.09 .
11 Ni 2b 19 Mo 4c 4.09 .
11 Ni 2b 20 Mo 4c 4.87 .
11 Ni 2b 21 Mo 4c 2.68 .
11 Ni 2b 22 Mo 4c 2.77 .
11 Ni 2b 23 Mo 4c 2.77 .
11 Ni 2b 24 Mo 4c 2.68 .
12 Ni 2b 13 Ni 4c 3.73 .
12 Ni 2b 14 Ni 4c 2.20 .
12 Ni 2b 15 Ni 4c 3.42 .
12 Ni 2b 16 Ni 4c 3.42 .
12 Ni 2b 17 Mo 4c 2.71 .
12 Ni 2b 18 Mo 4c 3.76 .
12 Ni 2b 19 Mo 4c 3.76 .
12 Ni 2b 20 Mo 4c 2.71 .
12 Ni 2b 21 Mo 4c 2.67 .
12 Ni 2b 22 Mo 4c 3.16 .
12 Ni 2b 23 Mo 4c 3.16 .
12 Ni 2b 24 Mo 4c 2.67 .
13 Ni 4c 14 Ni 4c 2.20 .
13 Ni 4c 15 Ni 4c 3.42 .
13 Ni 4c 16 Ni 4c 3.42 .
13 Ni 4c 17 Mo 4c 2.71 .
13 Ni 4c 18 Mo 4c 3.76 .
13 Ni 4c 19 Mo 4c 3.76 .
13 Ni 4c 20 Mo 4c 2.71 .
13 Ni 4c 21 Mo 4c 2.67 .
13 Ni 4c 22 Mo 4c 3.16 .
13 Ni 4c 23 Mo 4c 3.16 .
13 Ni 4c 24 Mo 4c 2.67 .
14 Ni 4c 15 Ni 4c 2.25 .
14 Ni 4c 16 Ni 4c 2.25 .
14 Ni 4c 17 Mo 4c 4.07 .
14 Ni 4c 18 Mo 4c 4.82 .
14 Ni 4c 19 Mo 4c 4.82 .
14 Ni 4c 20 Mo 4c 4.07 .
14 Ni 4c 21 Mo 4c 2.79 .
14 Ni 4c 22 Mo 4c 2.65 .
14 Ni 4c 23 Mo 4c 2.65 .
14 Ni 4c 24 Mo 4c 2.79 .
15 Ni 4c 16 Ni 4c 3.92 .
15 Ni 4c 17 Mo 4c 5.28 .
15 Ni 4c 18 Mo 4c 5.22 .
15 Ni 4c 19 Mo 4c 3.89 .
15 Ni 4c 20 Mo 4c 3.91 .
15 Ni 4c 21 Mo 4c 3.95 .
15 Ni 4c 22 Mo 4c 3.84 .
15 Ni 4c 23 Mo 4c 1.63 .
15 Ni 4c 24 Mo 4c 1.75 .
16 Ni 4c 17 Mo 4c 3.91 .
16 Ni 4c 18 Mo 4c 3.89 .
16 Ni 4c 19 Mo 4c 5.22 .
16 Ni 4c 20 Mo 4c 5.28 .
16 Ni 4c 21 Mo 4c 1.75 .
16 Ni 4c 22 Mo 4c 1.63 .
16 Ni 4c 23 Mo 4c 3.84 .
16 Ni 4c 24 Mo 4c 3.95 .
17 Mo 4c 18 Mo 4c 1.88 .
17 Mo 4c 19 Mo 4c 4.31 .
17 Mo 4c 20 Mo 4c 2.98 .
17 Mo 4c 21 Mo 4c 4.48 .
17 Mo 4c 22 Mo 4c 4.01 .
17 Mo 4c 23 Mo 4c 5.58 .
17 Mo 4c 24 Mo 4c 5.37 .
18 Mo 4c 19 Mo 4c 3.08 .
18 Mo 4c 20 Mo 4c 4.31 .
18 Mo 4c 21 Mo 4c 4.01 .
18 Mo 4c 22 Mo 4c 4.48 .
18 Mo 4c 23 Mo 4c 5.43 .
18 Mo 4c 24 Mo 4c 5.58 .
19 Mo 4c 20 Mo 4c 1.88 .
19 Mo 4c 21 Mo 4c 5.58 .
19 Mo 4c 22 Mo 4c 5.43 .
19 Mo 4c 23 Mo 4c 4.48 .
19 Mo 4c 24 Mo 4c 4.01 .
20 Mo 4c 21 Mo 4c 5.37 .
20 Mo 4c 22 Mo 4c 5.58 .
20 Mo 4c 23 Mo 4c 4.01 .
20 Mo 4c 24 Mo 4c 4.48 .
21 Mo 4c 22 Mo 4c 1.88 .
21 Mo 4c 23 Mo 4c 4.31 .
21 Mo 4c 24 Mo 4c 2.98 .
22 Mo 4c 23 Mo 4c 3.08 .
22 Mo 4c 24 Mo 4c 4.31 .
23 Mo 4c 24 Mo 4c 1.88 .
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-1219330
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