Material:

Nb3Co8Si

ID:

MMD-1861

Explore database:

Compounds with the same formula: Nb3Co8Si (2 entries found)
Compounds with the same elements: Nb-Co-Si (11 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

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

Nb3Co8Si

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

4.7545

b (Å)

4.7545

c (Å)

7.6139

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

149.057

Density (g/cm3)

8.670

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-161.6 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: Nb3Co8Si

2 entries found

Compounds with the same elements: Nb-Co-Si

11 entries found

Binary compounds in Nb-Co system

8 entries found

Binary compounds in Nb-Si system

No entries found

Binary compounds in Co-Si system

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.99 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.23 T (= 183.0 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 Nb 1c 0.666667 0.333333 0.555237 -0.09 . .
2 Nb 1c 0.666667 0.333333 0.928959 -0.08 . .
3 Nb 1b 0.333333 0.666667 0.088710 -0.10 . .
4 Co 1a 0.000000 0.000000 0.494897 0.79 . .
5 Co 1a 0.000000 0.000000 0.992698 0.56 . .
6 Co 3d 0.831068 0.168932 0.247957 0.38 . .
7 Co 3d 0.831068 0.662136 0.247957 0.38 . .
8 Co 3d 0.337864 0.168932 0.247957 0.38 . .
9 Co 3d 0.169865 0.830135 0.745135 0.33 . .
10 Co 3d 0.169865 0.339730 0.745135 0.33 . .
11 Co 3d 0.660270 0.830135 0.745135 0.33 . .
12 Si 1b 0.333333 0.666667 0.459960 0.01 . .
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 Nb 1c 2 Nb 1c 2.85 .
1 Nb 1c 3 Nb 1b 4.49 .
1 Nb 1c 4 Co 1a 2.78 .
1 Nb 1c 5 Co 1a 4.32 .
1 Nb 1c 6 Co 3d 2.70 .
1 Nb 1c 7 Co 3d 2.70 .
1 Nb 1c 8 Co 3d 2.70 .
1 Nb 1c 9 Co 3d 2.78 .
1 Nb 1c 10 Co 3d 2.78 .
1 Nb 1c 11 Co 3d 2.78 .
1 Nb 1c 12 Si 1b 2.84 .
2 Nb 1c 3 Nb 1b 3.00 .
2 Nb 1c 4 Co 1a 4.30 .
2 Nb 1c 5 Co 1a 2.79 .
2 Nb 1c 6 Co 3d 2.78 .
2 Nb 1c 7 Co 3d 2.78 .
2 Nb 1c 8 Co 3d 2.78 .
2 Nb 1c 9 Co 3d 2.76 .
2 Nb 1c 10 Co 3d 2.76 .
2 Nb 1c 11 Co 3d 2.76 .
2 Nb 1c 12 Si 1b 4.50 .
3 Nb 1b 4 Co 1a 4.14 .
3 Nb 1b 5 Co 1a 2.84 .
3 Nb 1b 6 Co 3d 2.67 .
3 Nb 1b 7 Co 3d 2.67 .
3 Nb 1b 8 Co 3d 2.67 .
3 Nb 1b 9 Co 3d 2.94 .
3 Nb 1b 10 Co 3d 2.94 .
3 Nb 1b 11 Co 3d 2.94 .
3 Nb 1b 12 Si 1b 2.83 .
4 Co 1a 5 Co 1a 3.79 .
4 Co 1a 6 Co 3d 2.34 .
4 Co 1a 7 Co 3d 2.34 .
4 Co 1a 8 Co 3d 2.34 .
4 Co 1a 9 Co 3d 2.36 .
4 Co 1a 10 Co 3d 2.36 .
4 Co 1a 11 Co 3d 2.36 .
4 Co 1a 12 Si 1b 2.76 .
5 Co 1a 6 Co 3d 2.39 .
5 Co 1a 7 Co 3d 2.39 .
5 Co 1a 8 Co 3d 2.39 .
5 Co 1a 9 Co 3d 2.35 .
5 Co 1a 10 Co 3d 2.35 .
5 Co 1a 11 Co 3d 2.35 .
5 Co 1a 12 Si 1b 4.49 .
6 Co 3d 7 Co 3d 2.34 .
6 Co 3d 8 Co 3d 2.34 .
6 Co 3d 9 Co 3d 4.66 .
6 Co 3d 10 Co 3d 4.03 .
6 Co 3d 11 Co 3d 4.03 .
6 Co 3d 12 Si 1b 2.87 .
7 Co 3d 8 Co 3d 2.34 .
7 Co 3d 9 Co 3d 4.03 .
7 Co 3d 10 Co 3d 4.66 .
7 Co 3d 11 Co 3d 4.03 .
7 Co 3d 12 Si 1b 2.87 .
8 Co 3d 9 Co 3d 4.03 .
8 Co 3d 10 Co 3d 4.03 .
8 Co 3d 11 Co 3d 4.66 .
8 Co 3d 12 Si 1b 2.87 .
9 Co 3d 10 Co 3d 2.33 .
9 Co 3d 11 Co 3d 2.33 .
9 Co 3d 12 Si 1b 2.55 .
10 Co 3d 11 Co 3d 2.33 .
10 Co 3d 12 Si 1b 2.55 .
11 Co 3d 12 Si 1b 2.55 .
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-1220724
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