Material:

Nb3Fe8Si

ID:

MMD-2230

Explore database:

Compounds with the same formula: Nb3Fe8Si (1 entry found)
Compounds with the same elements: Nb-Fe-Si (9 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

Nb3Fe8Si

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)

4.7836

b (Å)

4.7836

c (Å)

7.7739

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

154.053

Density (g/cm3)

8.123

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-149.9 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: Nb3Fe8Si

1 entry found

Compounds with the same elements: Nb-Fe-Si

9 entries found

Binary compounds in Nb-Fe system

11 entries found

Binary compounds in Nb-Si system

No entries found

Binary compounds in Fe-Si system

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

9.88 μB/cell

Averaged magnetic moment

0.82 μB/atom

Magnetic polarization, Js = μ0Ms

0.75 T (= 596.8 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 0.333333 0.666667 0.445033 -0.32 . .
2 Nb 1c 0.333333 0.666667 0.068139 -0.27 . .
3 Nb 1a 0.666667 0.333333 0.915758 -0.39 . .
4 Fe 1b 0.000000 0.000000 0.501969 1.42 . .
5 Fe 1b 0.000000 0.000000 0.009044 1.04 . .
6 Fe 3d 0.168370 0.336740 0.749989 1.54 . .
7 Fe 3d 0.168370 0.831630 0.749989 1.54 . .
8 Fe 3d 0.663260 0.831630 0.749989 1.54 . .
9 Fe 3d 0.830254 0.660507 0.252803 1.41 . .
10 Fe 3d 0.830254 0.169746 0.252803 1.41 . .
11 Fe 3d 0.339493 0.169746 0.252803 1.41 . .
12 Si 1a 0.666667 0.333333 0.551606 -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 2.93 .
1 Nb 1c 3 Nb 1a 4.58 .
1 Nb 1c 4 Fe 1b 2.80 .
1 Nb 1c 5 Fe 1b 4.37 .
1 Nb 1c 6 Fe 3d 2.74 .
1 Nb 1c 7 Fe 3d 2.74 .
1 Nb 1c 8 Fe 3d 2.74 .
1 Nb 1c 9 Fe 3d 2.82 .
1 Nb 1c 10 Fe 3d 2.82 .
1 Nb 1c 11 Fe 3d 2.82 .
1 Nb 1c 12 Si 1a 2.88 .
2 Nb 1c 3 Nb 1a 3.01 .
2 Nb 1c 4 Fe 1b 4.36 .
2 Nb 1c 5 Fe 1b 2.80 .
2 Nb 1c 6 Fe 3d 2.83 .
2 Nb 1c 7 Fe 3d 2.83 .
2 Nb 1c 8 Fe 3d 2.83 .
2 Nb 1c 9 Fe 3d 2.79 .
2 Nb 1c 10 Fe 3d 2.79 .
2 Nb 1c 11 Fe 3d 2.79 .
2 Nb 1c 12 Si 1a 4.66 .
3 Nb 1a 4 Fe 1b 4.24 .
3 Nb 1a 5 Fe 1b 2.86 .
3 Nb 1a 6 Fe 3d 2.72 .
3 Nb 1a 7 Fe 3d 2.72 .
3 Nb 1a 8 Fe 3d 2.72 .
3 Nb 1a 9 Fe 3d 2.95 .
3 Nb 1a 10 Fe 3d 2.95 .
3 Nb 1a 11 Fe 3d 2.95 .
3 Nb 1a 12 Si 1a 2.83 .
4 Fe 1b 5 Fe 1b 3.83 .
4 Fe 1b 6 Fe 3d 2.38 .
4 Fe 1b 7 Fe 3d 2.38 .
4 Fe 1b 8 Fe 3d 2.38 .
4 Fe 1b 9 Fe 3d 2.39 .
4 Fe 1b 10 Fe 3d 2.39 .
4 Fe 1b 11 Fe 3d 2.39 .
4 Fe 1b 12 Si 1a 2.79 .
5 Fe 1b 6 Fe 3d 2.45 .
5 Fe 1b 7 Fe 3d 2.45 .
5 Fe 1b 8 Fe 3d 2.45 .
5 Fe 1b 9 Fe 3d 2.36 .
5 Fe 1b 10 Fe 3d 2.36 .
5 Fe 1b 11 Fe 3d 2.36 .
5 Fe 1b 12 Si 1a 4.50 .
6 Fe 3d 7 Fe 3d 2.37 .
6 Fe 3d 8 Fe 3d 2.37 .
6 Fe 3d 9 Fe 3d 4.74 .
6 Fe 3d 10 Fe 3d 4.11 .
6 Fe 3d 11 Fe 3d 4.11 .
6 Fe 3d 12 Si 1a 2.85 .
7 Fe 3d 8 Fe 3d 2.37 .
7 Fe 3d 9 Fe 3d 4.11 .
7 Fe 3d 10 Fe 3d 4.74 .
7 Fe 3d 11 Fe 3d 4.11 .
7 Fe 3d 12 Si 1a 2.85 .
8 Fe 3d 9 Fe 3d 4.11 .
8 Fe 3d 10 Fe 3d 4.11 .
8 Fe 3d 11 Fe 3d 4.74 .
8 Fe 3d 12 Si 1a 2.85 .
9 Fe 3d 10 Fe 3d 2.35 .
9 Fe 3d 11 Fe 3d 2.35 .
9 Fe 3d 12 Si 1a 2.69 .
10 Fe 3d 11 Fe 3d 2.35 .
10 Fe 3d 12 Si 1a 2.69 .
11 Fe 3d 12 Si 1a 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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1220756
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