Material:

CoSi4Ni3

ID:

MMD-2644

Explore database:

Compounds with the same formula: CoSi4Ni3 (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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

CoSi4Ni3

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

5.2174

b (Å)

3.2320

c (Å)

5.6862

α (deg.)

90.000

β (deg.)

90.182

γ (deg.)

90.000

Volume (Å3)

95.885

Density (g/cm3)

6.016

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-523.4 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: CoSi4Ni3

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 1a 0.507328 0.000000 0.309126 -0.00 . .
2 Si 1a 0.677228 0.000000 0.926435 0.00 . .
3 Si 1a 0.184526 0.000000 0.575291 0.00 . .
4 Si 1b 0.324329 0.500000 0.080920 0.00 . .
5 Si 1b 0.812227 0.500000 0.419160 0.00 . .
6 Ni 1a 0.007972 0.000000 0.188571 -0.00 . .
7 Ni 1b 0.492649 0.500000 0.690046 -0.00 . .
8 Ni 1b 0.993740 0.500000 0.810450 -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 1a 2 Si 1a 2.35 .
1 Co 1a 3 Si 1a 2.27 .
1 Co 1a 4 Si 1b 2.28 .
1 Co 1a 5 Si 1b 2.35 .
1 Co 1a 6 Ni 1a 2.69 .
1 Co 1a 7 Ni 1b 2.70 .
1 Co 1a 8 Ni 1b 4.14 .
2 Si 1a 3 Si 1a 3.25 .
2 Si 1a 4 Si 1b 2.60 .
2 Si 1a 5 Si 1b 3.31 .
2 Si 1a 6 Ni 1a 2.28 .
2 Si 1a 7 Ni 1b 2.31 .
2 Si 1a 8 Ni 1b 2.40 .
3 Si 1a 4 Si 1b 3.33 .
3 Si 1a 5 Si 1b 2.68 .
3 Si 1a 6 Ni 1a 2.38 .
3 Si 1a 7 Ni 1b 2.37 .
3 Si 1a 8 Ni 1b 2.32 .
4 Si 1b 5 Si 1b 3.19 .
4 Si 1b 6 Ni 1a 2.39 .
4 Si 1b 7 Ni 1b 2.39 .
4 Si 1b 8 Ni 1b 2.31 .
5 Si 1b 6 Ni 1a 2.32 .
5 Si 1b 7 Ni 1b 2.27 .
5 Si 1b 8 Ni 1b 2.42 .
6 Ni 1a 7 Ni 1b 4.13 .
6 Ni 1a 8 Ni 1b 2.69 .
7 Ni 1b 8 Ni 1b 2.69 .
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-1226011
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