Material:

NbFeSi

ID:

MMD-2099

Explore database:

Compounds with the same formula: NbFeSi (2 entries 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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

NbFeSi

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.6051

b (Å)

9.1977

c (Å)

4.9540

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

164.267

Density (g/cm3)

7.150

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-581.2 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: NbFeSi

2 entries 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

3.16 μB/cell

Averaged magnetic moment

0.26 μB/atom

Magnetic polarization, Js = μ0Ms

0.22 T (= 175.1 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 4c 0.000000 0.710469 0.750000 -0.04 . .
2 Nb 4c 0.000000 0.289531 0.250000 -0.04 . .
3 Nb 4c 0.500000 0.210469 0.750000 -0.04 . .
4 Nb 4c 0.500000 0.789531 0.250000 -0.04 . .
5 Fe 4a 0.500000 0.500000 0.500000 0.87 . .
6 Fe 4a 0.500000 0.500000 0.000000 0.87 . .
7 Fe 4a 0.000000 0.000000 0.500000 0.87 . .
8 Fe 4a 0.000000 0.000000 0.000000 0.87 . .
9 Si 4c 0.000000 0.583131 0.250000 -0.02 . .
10 Si 4c 0.000000 0.416869 0.750000 -0.02 . .
11 Si 4c 0.500000 0.083131 0.250000 -0.02 . .
12 Si 4c 0.500000 0.916869 0.750000 -0.02 . .
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 4c 2 Nb 4c 4.60 .
1 Nb 4c 3 Nb 4c 4.94 .
1 Nb 4c 4 Nb 4c 3.15 .
1 Nb 4c 5 Fe 4a 2.92 .
1 Nb 4c 6 Fe 4a 2.92 .
1 Nb 4c 7 Fe 4a 2.94 .
1 Nb 4c 8 Fe 4a 2.94 .
1 Nb 4c 9 Si 4c 2.74 .
1 Nb 4c 10 Si 4c 2.70 .
1 Nb 4c 11 Si 4c 4.60 .
1 Nb 4c 12 Si 4c 2.62 .
2 Nb 4c 3 Nb 4c 3.15 .
2 Nb 4c 4 Nb 4c 4.94 .
2 Nb 4c 5 Fe 4a 2.92 .
2 Nb 4c 6 Fe 4a 2.92 .
2 Nb 4c 7 Fe 4a 2.94 .
2 Nb 4c 8 Fe 4a 2.94 .
2 Nb 4c 9 Si 4c 2.70 .
2 Nb 4c 10 Si 4c 2.74 .
2 Nb 4c 11 Si 4c 2.62 .
2 Nb 4c 12 Si 4c 4.60 .
3 Nb 4c 4 Nb 4c 4.60 .
3 Nb 4c 5 Fe 4a 2.94 .
3 Nb 4c 6 Fe 4a 2.94 .
3 Nb 4c 7 Fe 4a 2.92 .
3 Nb 4c 8 Fe 4a 2.92 .
3 Nb 4c 9 Si 4c 4.60 .
3 Nb 4c 10 Si 4c 2.62 .
3 Nb 4c 11 Si 4c 2.74 .
3 Nb 4c 12 Si 4c 2.70 .
4 Nb 4c 5 Fe 4a 2.94 .
4 Nb 4c 6 Fe 4a 2.94 .
4 Nb 4c 7 Fe 4a 2.92 .
4 Nb 4c 8 Fe 4a 2.92 .
4 Nb 4c 9 Si 4c 2.62 .
4 Nb 4c 10 Si 4c 4.60 .
4 Nb 4c 11 Si 4c 2.70 .
4 Nb 4c 12 Si 4c 2.74 .
5 Fe 4a 6 Fe 4a 2.48 .
5 Fe 4a 7 Fe 4a 4.94 .
5 Fe 4a 8 Fe 4a 5.53 .
5 Fe 4a 9 Si 4c 2.32 .
5 Fe 4a 10 Si 4c 2.32 .
5 Fe 4a 11 Si 4c 4.03 .
5 Fe 4a 12 Si 4c 4.03 .
6 Fe 4a 7 Fe 4a 5.53 .
6 Fe 4a 8 Fe 4a 4.94 .
6 Fe 4a 9 Si 4c 2.32 .
6 Fe 4a 10 Si 4c 2.32 .
6 Fe 4a 11 Si 4c 4.03 .
6 Fe 4a 12 Si 4c 4.03 .
7 Fe 4a 8 Fe 4a 2.48 .
7 Fe 4a 9 Si 4c 4.03 .
7 Fe 4a 10 Si 4c 4.03 .
7 Fe 4a 11 Si 4c 2.32 .
7 Fe 4a 12 Si 4c 2.32 .
8 Fe 4a 9 Si 4c 4.03 .
8 Fe 4a 10 Si 4c 4.03 .
8 Fe 4a 11 Si 4c 2.32 .
8 Fe 4a 12 Si 4c 2.32 .
9 Si 4c 10 Si 4c 2.91 .
9 Si 4c 11 Si 4c 4.94 .
9 Si 4c 12 Si 4c 4.34 .
10 Si 4c 11 Si 4c 4.34 .
10 Si 4c 12 Si 4c 4.94 .
11 Si 4c 12 Si 4c 2.91 .
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-1102925
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