Material:

Nb3SiNi8

ID:

MMD-3279

Explore database:

Compounds with the same formula: Nb3SiNi8 (1 entry found)
Compounds with the same elements: Nb-Si-Ni (6 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

Nb3SiNi8

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)

4.7945

b (Å)

4.7945

c (Å)

7.7005

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

153.298

Density (g/cm3)

8.410

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-194.2 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: Nb3SiNi8

1 entry found

Compounds with the same elements: Nb-Si-Ni

6 entries found

Binary compounds in Nb-Si system

No entries found

Binary compounds in Nb-Ni system

12 entries found

Binary compounds in Si-Ni system

11 entries found


Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.06 μB/cell

Averaged magnetic moment

0.01 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 Nb 1b 0.333333 0.666667 0.443967 0.00 . .
2 Nb 1b 0.333333 0.666667 0.061642 0.01 . .
3 Nb 1a 0.000000 0.000000 0.921603 0.01 . .
4 Si 1a 0.000000 0.000000 0.547446 0.00 . .
5 Ni 1c 0.666667 0.333333 0.503027 0.00 . .
6 Ni 1c 0.666667 0.333333 0.006182 0.01 . .
7 Ni 3d 0.497432 0.502568 0.751523 0.00 . .
8 Ni 3d 0.005136 0.502568 0.751523 0.00 . .
9 Ni 3d 0.497432 0.994864 0.751523 0.00 . .
10 Ni 3d 0.836233 0.163767 0.253846 0.01 . .
11 Ni 3d 0.327533 0.163767 0.253846 0.01 . .
12 Ni 3d 0.836233 0.672467 0.253846 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.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Nb 1b 2 Nb 1b 2.94 .
1 Nb 1b 3 Nb 1a 4.60 .
1 Nb 1b 4 Si 1a 2.88 .
1 Nb 1b 5 Ni 1c 2.81 .
1 Nb 1b 6 Ni 1c 4.36 .
1 Nb 1b 7 Ni 3d 2.73 .
1 Nb 1b 8 Ni 3d 2.73 .
1 Nb 1b 9 Ni 3d 2.73 .
1 Nb 1b 10 Ni 3d 2.81 .
1 Nb 1b 11 Ni 3d 2.81 .
1 Nb 1b 12 Ni 3d 2.81 .
2 Nb 1b 3 Nb 1a 2.97 .
2 Nb 1b 4 Si 1a 4.65 .
2 Nb 1b 5 Ni 1c 4.38 .
2 Nb 1b 6 Ni 1c 2.80 .
2 Nb 1b 7 Ni 3d 2.75 .
2 Nb 1b 8 Ni 3d 2.75 .
2 Nb 1b 9 Ni 3d 2.75 .
2 Nb 1b 10 Ni 3d 2.82 .
2 Nb 1b 11 Ni 3d 2.82 .
2 Nb 1b 12 Ni 3d 2.82 .
3 Nb 1a 4 Si 1a 2.88 .
3 Nb 1a 5 Ni 1c 4.25 .
3 Nb 1a 6 Ni 1c 2.84 .
3 Nb 1a 7 Ni 3d 2.73 .
3 Nb 1a 8 Ni 3d 2.73 .
3 Nb 1a 9 Ni 3d 2.73 .
3 Nb 1a 10 Ni 3d 2.90 .
3 Nb 1a 11 Ni 3d 2.90 .
3 Nb 1a 12 Ni 3d 2.90 .
4 Si 1a 5 Ni 1c 2.79 .
4 Si 1a 6 Ni 1c 4.49 .
4 Si 1a 7 Ni 3d 2.87 .
4 Si 1a 8 Ni 3d 2.87 .
4 Si 1a 9 Ni 3d 2.87 .
4 Si 1a 10 Ni 3d 2.64 .
4 Si 1a 11 Ni 3d 2.64 .
4 Si 1a 12 Ni 3d 2.64 .
5 Ni 1c 6 Ni 1c 3.83 .
5 Ni 1c 7 Ni 3d 2.37 .
5 Ni 1c 8 Ni 3d 2.37 .
5 Ni 1c 9 Ni 3d 2.37 .
5 Ni 1c 10 Ni 3d 2.38 .
5 Ni 1c 11 Ni 3d 2.38 .
5 Ni 1c 12 Ni 3d 2.38 .
6 Ni 1c 7 Ni 3d 2.41 .
6 Ni 1c 8 Ni 3d 2.41 .
6 Ni 1c 9 Ni 3d 2.41 .
6 Ni 1c 10 Ni 3d 2.37 .
6 Ni 1c 11 Ni 3d 2.37 .
6 Ni 1c 12 Ni 3d 2.37 .
7 Ni 3d 8 Ni 3d 2.36 .
7 Ni 3d 9 Ni 3d 2.36 .
7 Ni 3d 10 Ni 3d 4.71 .
7 Ni 3d 11 Ni 3d 4.08 .
7 Ni 3d 12 Ni 3d 4.08 .
8 Ni 3d 9 Ni 3d 2.36 .
8 Ni 3d 10 Ni 3d 4.08 .
8 Ni 3d 11 Ni 3d 4.71 .
8 Ni 3d 12 Ni 3d 4.08 .
9 Ni 3d 10 Ni 3d 4.08 .
9 Ni 3d 11 Ni 3d 4.08 .
9 Ni 3d 12 Ni 3d 4.71 .
10 Ni 3d 11 Ni 3d 2.36 .
10 Ni 3d 12 Ni 3d 2.36 .
11 Ni 3d 12 Ni 3d 2.36 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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-1220646


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