Material:

CoSi4Ni

ID:

MMD-2642

Explore database:

Compounds with the same formula: CoSi4Ni (1 entry found)
Compounds with the same elements: Co-Si-Ni (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

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

CoSi4Ni

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.8134

b (Å)

3.8134

c (Å)

18.6778

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

235.223

Density (g/cm3)

4.870

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-449.7 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: CoSi4Ni

1 entry found

Compounds with the same elements: Co-Si-Ni

2 entries found

Binary compounds in Co-Si system

17 entries found

Binary compounds in Co-Ni system

8 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 Co 3a 0.000000 0.000000 0.000000 0.00 . .
2 Co 3a 0.666667 0.333333 0.333333 -0.00 . .
3 Co 3a 0.333333 0.666667 0.666667 -0.00 . .
4 Si 6c 0.666667 0.333333 0.960016 -0.00 . .
5 Si 6c 0.333333 0.666667 0.789984 0.00 . .
6 Si 6c 0.000000 0.000000 0.876683 0.00 . .
7 Si 6c 0.666667 0.333333 0.706651 0.00 . .
8 Si 6c 0.333333 0.666667 0.293349 0.00 . .
9 Si 6c 0.000000 0.000000 0.123317 0.00 . .
10 Si 6c 0.666667 0.333333 0.210016 0.00 . .
11 Si 6c 0.333333 0.666667 0.039984 -0.00 . .
12 Si 6c 0.000000 0.000000 0.626682 0.00 . .
13 Si 6c 0.666667 0.333333 0.456650 0.00 . .
14 Si 6c 0.333333 0.666667 0.543350 0.00 . .
15 Si 6c 0.000000 0.000000 0.373318 0.00 . .
16 Ni 3b 0.666667 0.333333 0.833333 -0.00 . .
17 Ni 3b 0.333333 0.666667 0.166667 -0.00 . .
18 Ni 3b 0.000000 0.000000 0.500000 -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 Co 3a 2 Co 3a 6.60 .
1 Co 3a 3 Co 3a 6.60 .
1 Co 3a 4 Si 6c 2.32 .
1 Co 3a 5 Si 6c 4.50 .
1 Co 3a 6 Si 6c 2.30 .
1 Co 3a 7 Si 6c 5.90 .
1 Co 3a 8 Si 6c 5.90 .
1 Co 3a 9 Si 6c 2.30 .
1 Co 3a 10 Si 6c 4.50 .
1 Co 3a 11 Si 6c 2.32 .
1 Co 3a 12 Si 6c 6.97 .
1 Co 3a 13 Si 6c 8.81 .
1 Co 3a 14 Si 6c 8.81 .
1 Co 3a 15 Si 6c 6.97 .
1 Co 3a 16 Ni 3b 3.81 .
1 Co 3a 17 Ni 3b 3.81 .
1 Co 3a 18 Ni 3b 9.34 .
2 Co 3a 3 Co 3a 6.60 .
2 Co 3a 4 Si 6c 6.97 .
2 Co 3a 5 Si 6c 8.81 .
2 Co 3a 6 Si 6c 8.81 .
2 Co 3a 7 Si 6c 6.97 .
2 Co 3a 8 Si 6c 2.32 .
2 Co 3a 9 Si 6c 4.50 .
2 Co 3a 10 Si 6c 2.30 .
2 Co 3a 11 Si 6c 5.90 .
2 Co 3a 12 Si 6c 5.90 .
2 Co 3a 13 Si 6c 2.30 .
2 Co 3a 14 Si 6c 4.50 .
2 Co 3a 15 Si 6c 2.32 .
2 Co 3a 16 Ni 3b 9.34 .
2 Co 3a 17 Ni 3b 3.81 .
2 Co 3a 18 Ni 3b 3.81 .
3 Co 3a 4 Si 6c 5.90 .
3 Co 3a 5 Si 6c 2.30 .
3 Co 3a 6 Si 6c 4.50 .
3 Co 3a 7 Si 6c 2.32 .
3 Co 3a 8 Si 6c 6.97 .
3 Co 3a 9 Si 6c 8.81 .
3 Co 3a 10 Si 6c 8.81 .
3 Co 3a 11 Si 6c 6.97 .
3 Co 3a 12 Si 6c 2.32 .
3 Co 3a 13 Si 6c 4.50 .
3 Co 3a 14 Si 6c 2.30 .
3 Co 3a 15 Si 6c 5.90 .
3 Co 3a 16 Ni 3b 3.81 .
3 Co 3a 17 Ni 3b 9.34 .
3 Co 3a 18 Ni 3b 3.81 .
4 Si 6c 5 Si 6c 3.86 .
4 Si 6c 6 Si 6c 2.70 .
4 Si 6c 7 Si 6c 4.73 .
4 Si 6c 8 Si 6c 6.60 .
4 Si 6c 9 Si 6c 3.76 .
4 Si 6c 10 Si 6c 4.67 .
4 Si 6c 11 Si 6c 2.66 .
4 Si 6c 12 Si 6c 6.60 .
4 Si 6c 13 Si 6c 9.28 .
4 Si 6c 14 Si 6c 8.09 .
4 Si 6c 15 Si 6c 8.03 .
4 Si 6c 16 Ni 3b 2.37 .
4 Si 6c 17 Ni 3b 4.44 .
4 Si 6c 18 Ni 3b 8.87 .
5 Si 6c 6 Si 6c 2.73 .
5 Si 6c 7 Si 6c 2.70 .
5 Si 6c 8 Si 6c 9.28 .
5 Si 6c 9 Si 6c 6.60 .
5 Si 6c 10 Si 6c 8.15 .
5 Si 6c 11 Si 6c 4.67 .
5 Si 6c 12 Si 6c 3.76 .
5 Si 6c 13 Si 6c 6.60 .
5 Si 6c 14 Si 6c 4.61 .
5 Si 6c 15 Si 6c 8.09 .
5 Si 6c 16 Ni 3b 2.35 .
5 Si 6c 17 Ni 3b 7.04 .
5 Si 6c 18 Ni 3b 5.85 .
6 Si 6c 7 Si 6c 3.86 .
6 Si 6c 8 Si 6c 8.09 .
6 Si 6c 9 Si 6c 4.61 .
6 Si 6c 10 Si 6c 6.60 .
6 Si 6c 11 Si 6c 3.76 .
6 Si 6c 12 Si 6c 4.67 .
6 Si 6c 13 Si 6c 8.15 .
6 Si 6c 14 Si 6c 6.60 .
6 Si 6c 15 Si 6c 9.28 .
6 Si 6c 16 Ni 3b 2.35 .
6 Si 6c 17 Ni 3b 5.85 .
6 Si 6c 18 Ni 3b 7.04 .
7 Si 6c 8 Si 6c 8.03 .
7 Si 6c 9 Si 6c 8.09 .
7 Si 6c 10 Si 6c 9.28 .
7 Si 6c 11 Si 6c 6.60 .
7 Si 6c 12 Si 6c 2.66 .
7 Si 6c 13 Si 6c 4.67 .
7 Si 6c 14 Si 6c 3.76 .
7 Si 6c 15 Si 6c 6.60 .
7 Si 6c 16 Ni 3b 2.37 .
7 Si 6c 17 Ni 3b 8.87 .
7 Si 6c 18 Ni 3b 4.44 .
8 Si 6c 9 Si 6c 3.86 .
8 Si 6c 10 Si 6c 2.70 .
8 Si 6c 11 Si 6c 4.73 .
8 Si 6c 12 Si 6c 6.60 .
8 Si 6c 13 Si 6c 3.76 .
8 Si 6c 14 Si 6c 4.67 .
8 Si 6c 15 Si 6c 2.66 .
8 Si 6c 16 Ni 3b 8.87 .
8 Si 6c 17 Ni 3b 2.37 .
8 Si 6c 18 Ni 3b 4.44 .
9 Si 6c 10 Si 6c 2.73 .
9 Si 6c 11 Si 6c 2.70 .
9 Si 6c 12 Si 6c 9.28 .
9 Si 6c 13 Si 6c 6.60 .
9 Si 6c 14 Si 6c 8.15 .
9 Si 6c 15 Si 6c 4.67 .
9 Si 6c 16 Ni 3b 5.85 .
9 Si 6c 17 Ni 3b 2.35 .
9 Si 6c 18 Ni 3b 7.04 .
10 Si 6c 11 Si 6c 3.86 .
10 Si 6c 12 Si 6c 8.09 .
10 Si 6c 13 Si 6c 4.61 .
10 Si 6c 14 Si 6c 6.60 .
10 Si 6c 15 Si 6c 3.76 .
10 Si 6c 16 Ni 3b 7.04 .
10 Si 6c 17 Ni 3b 2.35 .
10 Si 6c 18 Ni 3b 5.85 .
11 Si 6c 12 Si 6c 8.03 .
11 Si 6c 13 Si 6c 8.09 .
11 Si 6c 14 Si 6c 9.28 .
11 Si 6c 15 Si 6c 6.60 .
11 Si 6c 16 Ni 3b 4.44 .
11 Si 6c 17 Ni 3b 2.37 .
11 Si 6c 18 Ni 3b 8.87 .
12 Si 6c 13 Si 6c 3.86 .
12 Si 6c 14 Si 6c 2.70 .
12 Si 6c 15 Si 6c 4.73 .
12 Si 6c 16 Ni 3b 4.44 .
12 Si 6c 17 Ni 3b 8.87 .
12 Si 6c 18 Ni 3b 2.37 .
13 Si 6c 14 Si 6c 2.73 .
13 Si 6c 15 Si 6c 2.70 .
13 Si 6c 16 Ni 3b 7.04 .
13 Si 6c 17 Ni 3b 5.85 .
13 Si 6c 18 Ni 3b 2.35 .
14 Si 6c 15 Si 6c 3.86 .
14 Si 6c 16 Ni 3b 5.85 .
14 Si 6c 17 Ni 3b 7.04 .
14 Si 6c 18 Ni 3b 2.35 .
15 Si 6c 16 Ni 3b 8.87 .
15 Si 6c 17 Ni 3b 4.44 .
15 Si 6c 18 Ni 3b 2.37 .
16 Ni 3b 17 Ni 3b 6.60 .
16 Ni 3b 18 Ni 3b 6.60 .
17 Ni 3b 18 Ni 3b 6.60 .
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-1226006
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